LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 0 0) to (4.95985 2.86357 135.609) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61313 5.72714 7.01428 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -389.76592 -389.76592 3925.2334 518.0694 518.0694 10739.561 -389.76592 0 100 -390.52226 -390.52226 -191.34273 -117.00099 -117.00099 -340.0262 -390.52226 0 200 -390.53004 -390.53004 -104.96442 -63.88874 -63.88874 -187.11577 -390.53004 0 300 -390.53668 -390.53668 -247.39702 -123.99881 -123.99881 -494.19344 -390.53668 0 400 -390.53855 -390.53855 5.9560336 -11.236388 0.13785733 28.966631 -390.53855 0 500 -390.5395 -390.5395 -39.098494 -41.270672 -18.706366 -57.318445 -390.5395 0 600 -390.53963 -390.53963 -12.225537 0.58487317 -11.081224 -26.180259 -390.53963 0 700 -390.53966 -390.53966 -5.4713202 -12.068981 1.1555814 -5.5005609 -390.53966 0 800 -390.53968 -390.53968 1.1402371 1.1276868 1.1811702 1.1118542 -390.53968 0 900 -390.53968 -390.53968 -0.88271444 -0.7197265 -0.6344495 -1.2939673 -390.53968 0 1000 -390.53968 -390.53968 -0.090831764 -0.18540446 -0.0056083893 -0.081482447 -390.53968 0 1100 -390.53968 -390.53968 -0.83484654 -0.60449825 -0.91595839 -0.98408297 -390.53968 0 1200 -390.53968 -390.53968 0.002821784 0.0071720732 -0.013482945 0.014776224 -390.53968 0 1300 -390.53968 -390.53968 0.013064385 0.020767384 0.010198834 0.008226935 -390.53968 0 1346 -390.53968 -390.53968 0.015274946 0.014887015 0.022537877 0.0083999454 -390.53968 0 Loop time of 1.32074 on 1 procs for 1346 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.765920244 -390.539680656 -390.539680656 Force two-norm initial, final = 14.0594 3.55889e-05 Force max component initial, final = 12.9105 2.71764e-05 Final line search alpha, max atom move = 1 2.71764e-05 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82308 | 0.82308 | 0.82308 | 0.0 | 62.32 Neigh | 0.32541 | 0.32541 | 0.32541 | 0.0 | 24.64 Comm | 0.058135 | 0.058135 | 0.058135 | 0.0 | 4.40 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1139 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 868 Dangerous builds = 688 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 -390.50717 -390.50717 -817.26224 -657.30716 -659.76598 -1134.7136 -390.50717 0 1400 -390.64689 -390.64689 -53.255327 -78.982939 -25.719063 -55.063978 -390.64689 0 1500 -390.66169 -390.66169 -10.683313 -43.235324 -53.489362 64.674748 -390.66169 0 1600 -390.66379 -390.66379 -77.660159 -31.459353 -27.425984 -174.09514 -390.66379 0 1700 -390.66437 -390.66437 -4.0283491 4.6625957 4.8488705 -21.596513 -390.66437 0 1800 -390.66556 -390.66556 -11.736848 -1.5319622 -1.7605909 -31.91799 -390.66556 0 1900 -390.66609 -390.66609 -43.370074 -25.31718 -28.149959 -76.643084 -390.66609 0 2000 -390.66713 -390.66713 33.068755 25.060682 36.196289 37.949294 -390.66713 0 2100 -390.66715 -390.66715 2.2214174 5.5403847 -2.0416687 3.1655361 -390.66715 0 2200 -390.66717 -390.66717 -0.057058851 0.84687654 0.52746176 -1.5455148 -390.66717 0 2300 -390.66717 -390.66717 -0.3528725 -0.56926908 -0.12341552 -0.36593291 -390.66717 0 2400 -390.66717 -390.66717 1.198918 1.1126184 1.2986884 1.1854474 -390.66717 0 2500 -390.66717 -390.66717 -0.24097308 -0.64940613 -0.15889671 0.085383603 -390.66717 0 2600 -390.66717 -390.66717 0.37205939 0.32121511 0.55980199 0.23516106 -390.66717 0 2700 -390.66717 -390.66717 1.2094113 0.99693958 1.5998011 1.031493 -390.66717 0 2800 -390.66717 -390.66717 -0.54463593 -0.010026774 -1.0334467 -0.59043427 -390.66717 0 2900 -390.66717 -390.66717 0.0039686481 0.0078611999 0.0062902197 -0.0022454754 -390.66717 0 3000 -390.66717 -390.66717 -0.077224175 -0.19373511 0.0213535 -0.059290912 -390.66717 0 3100 -390.66717 -390.66717 -0.010337604 -0.063853353 0.043529578 -0.010689038 -390.66717 0 3200 -390.66717 -390.66717 0.0021517371 0.0025492924 -0.00039853846 0.0043044573 -390.66717 0 3225 -390.66717 -390.66717 -0.0027789531 0.0011343858 -0.0095568392 8.5593977e-05 -390.66717 0 Loop time of 2.0447 on 1 procs for 1879 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507165946 -390.667174507 -390.667174507 Force two-norm initial, final = 1.89966 1.34575e-05 Force max component initial, final = 1.36763 1.1494e-05 Final line search alpha, max atom move = 1 1.1494e-05 Iterations, force evaluations = 1879 3758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3468 | 1.3468 | 1.3468 | 0.0 | 65.87 Neigh | 0.4025 | 0.4025 | 0.4025 | 0.0 | 19.69 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 5.23 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.188 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 946 Dangerous builds = 806 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3225 -390.66717 -390.66717 -0.0027789531 0.0011343858 -0.0095568392 8.5593993e-05 -390.66717 0 3300 -390.66717 -390.66717 6.0694667e-05 -0.00011670743 0.00014542603 0.00015336539 -390.66717 0 3311 -390.66717 -390.66717 -0.0013307174 -0.0014085547 -0.0014553638 -0.0011282337 -390.66717 0 Loop time of 0.123706 on 1 procs for 86 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.667174507 -390.667174507 -390.667174507 Force two-norm initial, final = 1.32528e-05 2.7922e-06 Force max component initial, final = 1.14945e-05 1.75043e-06 Final line search alpha, max atom move = 1 1.75043e-06 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1148 | 0.1148 | 0.1148 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 1.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.07 Other | | 0.006803 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3311 -390.65919 -390.65919 39.104137 -55.028977 89.15412 83.187269 -390.65919 0 3400 -390.65928 -390.65928 4.4966968 4.3889953 3.9201878 5.1809073 -390.65928 0 3500 -390.65928 -390.65928 1.7671493 1.8272726 1.8954661 1.5787092 -390.65928 0 3600 -390.65928 -390.65928 -0.0077423361 0.0096039121 0.011808079 -0.044638999 -390.65928 0 3700 -390.65928 -390.65928 -0.086699522 -0.086268108 -0.091356866 -0.08247359 -390.65928 0 3800 -390.65928 -390.65928 0.0019216935 0.0052387682 0.0028998758 -0.0023735634 -390.65928 0 3900 -390.65928 -390.65928 0.000249619 0.00034208556 0.00014109804 0.0002656734 -390.65928 0 4000 -390.65928 -390.65928 8.4808473e-05 0.00022352125 5.3238613e-05 -2.2334448e-05 -390.65928 0 4100 -390.65928 -390.65928 -7.5888136e-07 -8.9638534e-07 -7.3937817e-07 -6.4088057e-07 -390.65928 0 4130 -390.65928 -390.65928 -9.9224505e-08 -1.7974994e-07 -6.3529934e-08 -5.4393636e-08 -390.65928 0 Loop time of 1.11191 on 1 procs for 819 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.659186114 -390.659281047 -390.659281047 Force two-norm initial, final = 0.163376 3.29446e-10 Force max component initial, final = 0.10723 2.16236e-10 Final line search alpha, max atom move = 1 2.16236e-10 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90569 | 0.90569 | 0.90569 | 0.0 | 81.45 Neigh | 0.05031 | 0.05031 | 0.05031 | 0.0 | 4.52 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 1.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.07 Other | | 0.1356 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4130 -390.63868 -390.63868 107.55604 -8.325283 103.46284 227.53058 -390.63868 0 4200 -390.6393 -390.6393 -3.1661757 -4.1000334 -3.3260988 -2.072395 -390.6393 0 4300 -390.63931 -390.63931 -0.75568009 -0.67591969 -0.29127365 -1.2998469 -390.63931 0 4400 -390.63931 -390.63931 0.037857049 0.13001365 0.49198869 -0.5084312 -390.63931 0 4500 -390.63931 -390.63931 -0.010720814 0.016469405 -0.019532454 -0.029099391 -390.63931 0 4600 -390.63931 -390.63931 0.021649161 0.011744878 0.020931923 0.032270682 -390.63931 0 4700 -390.63931 -390.63931 0.010725576 0.0068461623 0.006344539 0.018986026 -390.63931 0 4798 -390.63931 -390.63931 0.0066917032 0.012153612 0.010809388 -0.0028878905 -390.63931 0 Loop time of 0.771048 on 1 procs for 668 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.638684394 -390.639312594 -390.639312594 Force two-norm initial, final = 0.310362 2.46729e-05 Force max component initial, final = 0.273672 1.4622e-05 Final line search alpha, max atom move = 1 1.4622e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61596 | 0.61596 | 0.61596 | 0.0 | 79.89 Neigh | 0.026026 | 0.026026 | 0.026026 | 0.0 | 3.38 Comm | 0.03201 | 0.03201 | 0.03201 | 0.0 | 4.15 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.08 Other | | 0.09631 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4798 -390.61204 -390.61204 152.30589 44.221545 105.22228 307.47384 -390.61204 0 4800 -390.61213 -390.61213 -38.762361 -41.209566 -33.425641 -41.651876 -390.61213 0 4900 -390.61324 -390.61324 3.5038987 3.87063 -5.4040433 12.045109 -390.61324 0 5000 -390.61326 -390.61326 -3.0007426 -0.73650685 -3.7279408 -4.5377802 -390.61326 0 5100 -390.61326 -390.61326 -1.0813738 -0.90580844 -1.7984622 -0.53985069 -390.61326 0 5200 -390.61326 -390.61326 0.063477069 0.016338745 0.049173293 0.12491917 -390.61326 0 5300 -390.61326 -390.61326 0.031874522 -0.0030907838 0.058811154 0.039903194 -390.61326 0 5372 -390.61326 -390.61326 0.01721779 -0.015234984 0.052634644 0.01425371 -390.61326 0 Loop time of 0.433621 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.612042143 -390.6132621 -390.6132621 Force two-norm initial, final = 0.407293 9.21025e-05 Force max component initial, final = 0.369874 6.33327e-05 Final line search alpha, max atom move = 1 6.33327e-05 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32514 | 0.32514 | 0.32514 | 0.0 | 74.98 Neigh | 0.047886 | 0.047886 | 0.047886 | 0.0 | 11.04 Comm | 0.01661 | 0.01661 | 0.01661 | 0.0 | 3.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.13 Other | | 0.0433 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5372 -390.5849 -390.5849 187.51459 109.77161 101.93007 350.84207 -390.5849 0 5400 -390.58616 -390.58616 -35.888469 -52.122561 -66.136397 10.593551 -390.58616 0 5500 -390.58634 -390.58634 -21.822657 -19.164433 -53.31895 7.015413 -390.58634 0 5600 -390.58638 -390.58638 -0.56899331 -2.5139181 0.51693624 0.29000197 -390.58638 0 5700 -390.58638 -390.58638 0.68640265 0.49827436 0.3086168 1.2523168 -390.58638 0 5800 -390.58638 -390.58638 0.017850966 -0.021457791 -0.094227543 0.16923823 -390.58638 0 5900 -390.58638 -390.58638 0.005936023 0.0014692671 0.012859908 0.0034788936 -390.58638 0 6000 -390.58638 -390.58638 0.0057590764 0.032412198 -0.0087378001 -0.0063971685 -390.58638 0 6100 -390.58638 -390.58638 -0.0056009294 -0.0044260844 -0.0041891044 -0.0081875995 -390.58638 0 6200 -390.58638 -390.58638 0.0041310294 0.0046844208 0.0044180486 0.0032906187 -390.58638 0 6257 -390.58638 -390.58638 0.0020011132 0.0070692296 0.0062128519 -0.0072787418 -390.58638 0 Loop time of 0.751615 on 1 procs for 885 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.584900067 -390.586376547 -390.586376547 Force two-norm initial, final = 0.472462 1.49177e-05 Force max component initial, final = 0.422125 8.75714e-06 Final line search alpha, max atom move = 1 8.75714e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61356 | 0.61356 | 0.61356 | 0.0 | 81.63 Neigh | 0.044197 | 0.044197 | 0.044197 | 0.0 | 5.88 Comm | 0.023751 | 0.023751 | 0.023751 | 0.0 | 3.16 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.12 Other | | 0.06901 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 127 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6257 -390.56143 -390.56143 198.12995 182.35842 82.430299 329.60115 -390.56143 0 6300 -390.5627 -390.5627 -48.007116 -0.38643413 -50.61694 -93.017973 -390.5627 0 6400 -390.56277 -390.56277 0.90907415 1.8297822 0.80021051 0.097229787 -390.56277 0 6500 -390.56277 -390.56277 0.93596891 0.0064906335 1.8432101 0.95820601 -390.56277 0 6600 -390.56277 -390.56277 0.45129319 0.39329119 0.44800929 0.51257908 -390.56277 0 6700 -390.56277 -390.56277 -0.071266822 -0.082179805 -0.072237844 -0.059382816 -390.56277 0 6800 -390.56277 -390.56277 0.0071948078 0.0049568292 0.0074998786 0.0091277156 -390.56277 0 6900 -390.56277 -390.56277 0.00029292376 0.00017452975 0.00037378309 0.00033045844 -390.56277 0 7000 -390.56277 -390.56277 -3.0385728e-06 -2.5460852e-06 -3.1776632e-06 -3.3919699e-06 -390.56277 0 7100 -390.56277 -390.56277 -1.0554587e-08 -1.2585631e-08 -1.3509829e-08 -5.5682994e-09 -390.56277 0 7131 -390.56277 -390.56277 -2.3329335e-08 -1.5682375e-09 -3.5056126e-08 -3.3363642e-08 -390.56277 0 Loop time of 0.630758 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.561433164 -390.562770628 -390.562770628 Force two-norm initial, final = 0.474653 6.4201e-11 Force max component initial, final = 0.396678 4.22088e-11 Final line search alpha, max atom move = 1 4.22088e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50793 | 0.50793 | 0.50793 | 0.0 | 80.53 Neigh | 0.031713 | 0.031713 | 0.031713 | 0.0 | 5.03 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 3.58 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.14 Other | | 0.06751 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 88 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7131 -390.54422 -390.54422 223.58795 266.32559 78.847419 325.59083 -390.54422 0 7200 -390.54554 -390.54554 -5.0636923 -2.4287986 -5.6971472 -7.0651313 -390.54554 0 7300 -390.54561 -390.54561 0.28625118 0.68385452 -0.70946886 0.88436787 -390.54561 0 7400 -390.54561 -390.54561 0.40505646 0.76862167 0.30400552 0.14254221 -390.54561 0 7500 -390.54561 -390.54561 -0.026697231 -0.042970785 -0.12542699 0.088306087 -390.54561 0 7600 -390.54561 -390.54561 -0.23450187 -0.19021964 -0.2104532 -0.30283277 -390.54561 0 7700 -390.54561 -390.54561 0.0068985403 0.016888972 -0.01064975 0.014456399 -390.54561 0 7800 -390.54561 -390.54561 0.010013622 0.014024264 0.0028363717 0.013180229 -390.54561 0 7900 -390.54561 -390.54561 -0.00010361934 -8.485657e-05 -0.00010255077 -0.00012345069 -390.54561 0 8000 -390.54561 -390.54561 -7.1382152e-08 -3.8668042e-07 1.5102703e-07 2.1506934e-08 -390.54561 0 8018 -390.54561 -390.54561 -1.5554614e-07 -1.4337248e-07 -1.6106974e-07 -1.621962e-07 -390.54561 0 Loop time of 0.733272 on 1 procs for 887 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544224805 -390.545606677 -390.545606677 Force two-norm initial, final = 0.523485 3.54615e-10 Force max component initial, final = 0.391937 1.95269e-10 Final line search alpha, max atom move = 1 1.95269e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54604 | 0.54604 | 0.54604 | 0.0 | 74.47 Neigh | 0.084821 | 0.084821 | 0.084821 | 0.0 | 11.57 Comm | 0.022911 | 0.022911 | 0.022911 | 0.0 | 3.12 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.07847 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8018 -390.53534 -390.53534 159.63135 171.10625 52.159573 255.62822 -390.53534 0 8100 -390.53592 -390.53592 -3.2706922 -4.4143907 0.31537604 -5.713062 -390.53592 0 8200 -390.53593 -390.53593 -9.8629269 -10.080301 -9.1371453 -10.371334 -390.53593 0 8300 -390.53594 -390.53594 -0.11801422 -0.066526466 -0.24240986 -0.045106341 -390.53594 0 8400 -390.53594 -390.53594 0.47150552 0.090623457 0.093281302 1.2306118 -390.53594 0 8500 -390.53594 -390.53594 -0.094304838 -0.090473147 -0.096776201 -0.095665165 -390.53594 0 8600 -390.53594 -390.53594 0.00057298327 0.0016197489 -9.6530738e-05 0.00019573166 -390.53594 0 8700 -390.53594 -390.53594 0.00095524383 0.00061318375 0.00062250045 0.0016300473 -390.53594 0 8731 -390.53594 -390.53594 -0.00012844764 -0.0019259015 0.0027813804 -0.0012408219 -390.53594 0 Loop time of 0.750037 on 1 procs for 713 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535339993 -390.53594243 -390.53594243 Force two-norm initial, final = 0.380896 4.38516e-06 Force max component initial, final = 0.307829 3.35089e-06 Final line search alpha, max atom move = 1 3.35089e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59666 | 0.59666 | 0.59666 | 0.0 | 79.55 Neigh | 0.044007 | 0.044007 | 0.044007 | 0.0 | 5.87 Comm | 0.020784 | 0.020784 | 0.020784 | 0.0 | 2.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.11 Other | | 0.08764 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8731 -390.52657 -390.52657 54.702109 -6.9579804 18.05409 153.01022 -390.52657 0 8800 -390.52673 -390.52673 12.62173 12.745948 12.729051 12.390193 -390.52673 0 8900 -390.52675 -390.52675 -0.01253952 -0.11349501 -0.95917321 1.0350497 -390.52675 0 9000 -390.52675 -390.52675 0.10309158 0.11576216 0.021541364 0.17197123 -390.52675 0 9100 -390.52675 -390.52675 -0.050704812 -0.10589606 -0.018043312 -0.028175066 -390.52675 0 9200 -390.52675 -390.52675 -0.00047635039 -0.0014474512 -0.0026776934 0.0026960934 -390.52675 0 9246 -390.52675 -390.52675 -0.0041625827 -0.0071272723 -0.0019692968 -0.0033911791 -390.52675 0 Loop time of 0.379647 on 1 procs for 515 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526573974 -390.526752059 -390.526752059 Force two-norm initial, final = 0.187254 9.9359e-06 Force max component initial, final = 0.184298 8.58602e-06 Final line search alpha, max atom move = 1 8.58602e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29554 | 0.29554 | 0.29554 | 0.0 | 77.85 Neigh | 0.030073 | 0.030073 | 0.030073 | 0.0 | 7.92 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 3.85 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.13 Other | | 0.03882 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9246 -390.51693 -390.51693 48.602764 2.8462459 11.891317 131.07073 -390.51693 0 9300 -390.51701 -390.51701 -5.7904295 -7.0304328 -9.6993924 -0.64146335 -390.51701 0 9400 -390.51702 -390.51702 0.14809046 -0.49779535 0.12846095 0.81360578 -390.51702 0 9500 -390.51702 -390.51702 0.072328331 0.038279125 -0.15923317 0.33793904 -390.51702 0 9600 -390.51702 -390.51702 -0.073482763 0.20639196 -0.14180039 -0.28503986 -390.51702 0 9700 -390.51702 -390.51702 -0.0057107616 0.016334569 -0.0022400119 -0.031226842 -390.51702 0 9800 -390.51702 -390.51702 -0.023401076 -0.023734579 -0.031221002 -0.015247646 -390.51702 0 9900 -390.51702 -390.51702 -0.0044611737 -0.0078420927 -0.0034551679 -0.0020862606 -390.51702 0 10000 -390.51702 -390.51702 2.8545361e-05 2.8256445e-05 2.5355639e-05 3.2023999e-05 -390.51702 0 10100 -390.51702 -390.51702 3.2778209e-07 3.8644951e-07 -3.1925062e-07 9.1614737e-07 -390.51702 0 10200 -390.51702 -390.51702 4.6393448e-08 1.8837157e-08 7.4285548e-08 4.6057641e-08 -390.51702 0 10277 -390.51702 -390.51702 9.1629207e-09 6.2076787e-10 4.7104592e-09 2.2157535e-08 -390.51702 0 Loop time of 0.826603 on 1 procs for 1031 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516926254 -390.517017044 -390.517017044 Force two-norm initial, final = 0.159296 2.73764e-11 Force max component initial, final = 0.157885 2.6688e-11 Final line search alpha, max atom move = 1 2.6688e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6913 | 0.6913 | 0.6913 | 0.0 | 83.63 Neigh | 0.026949 | 0.026949 | 0.026949 | 0.0 | 3.26 Comm | 0.025934 | 0.025934 | 0.025934 | 0.0 | 3.14 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.13 Other | | 0.0812 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10277 -390.50664 -390.50664 28.614063 -9.0581139 -0.060111565 94.960415 -390.50664 0 10300 -390.50668 -390.50668 0.91540275 3.3601042 -8.3265682 7.7126722 -390.50668 0 10400 -390.5067 -390.5067 -7.2537563 -6.2348335 -9.4592413 -6.0671942 -390.5067 0 10500 -390.5067 -390.5067 3.8132818 5.8777583 6.1792086 -0.61712144 -390.5067 0 10600 -390.5067 -390.5067 0.26148136 0.01028873 0.03656033 0.73759502 -390.5067 0 10700 -390.5067 -390.5067 -0.0053426931 -0.0058961346 -0.00015470358 -0.0099772412 -390.5067 0 10737 -390.5067 -390.5067 -0.014063801 -0.023087683 -0.016519192 -0.0025845291 -390.5067 0 Loop time of 0.354051 on 1 procs for 460 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506636542 -390.506699309 -390.506699309 Force two-norm initial, final = 0.116445 4.1473e-05 Force max component initial, final = 0.114394 2.7816e-05 Final line search alpha, max atom move = 1 2.7816e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26952 | 0.26952 | 0.26952 | 0.0 | 76.12 Neigh | 0.034937 | 0.034937 | 0.034937 | 0.0 | 9.87 Comm | 0.013271 | 0.013271 | 0.013271 | 0.0 | 3.75 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.13 Other | | 0.03577 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10737 -390.50057 -390.50057 -123.05124 -313.78678 -37.506376 -17.860564 -390.50057 0 10800 -390.50099 -390.50099 3.1799199 0.57924316 7.1703739 1.7901427 -390.50099 0 10900 -390.501 -390.501 -0.046527251 -0.01964456 0.79541482 -0.91535201 -390.501 0 11000 -390.501 -390.501 0.27534479 0.40000991 0.098187915 0.32783655 -390.501 0 11100 -390.501 -390.501 -0.097756992 -0.09055516 -0.10535505 -0.097360769 -390.501 0 11149 -390.501 -390.501 -0.00094645089 -0.013351456 0.0069739667 0.0035381363 -390.501 0 Loop time of 0.599385 on 1 procs for 412 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50056836 -390.500996886 -390.500996886 Force two-norm initial, final = 0.386016 2.29396e-05 Force max component initial, final = 0.378027 1.60898e-05 Final line search alpha, max atom move = 1 1.60898e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45953 | 0.45953 | 0.45953 | 0.0 | 76.67 Neigh | 0.0032723 | 0.0032723 | 0.0032723 | 0.0 | 0.55 Comm | 0.05821 | 0.05821 | 0.05821 | 0.0 | 9.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.08 Other | | 0.07784 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 9 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11149 -390.50214 -390.50214 -88.164244 -213.48478 -39.252562 -11.755385 -390.50214 0 11200 -390.50249 -390.50249 -0.5652103 -0.32872227 -1.0622369 -0.30467173 -390.50249 0 11300 -390.50249 -390.50249 -0.091792791 -0.35970002 0.89650664 -0.812185 -390.50249 0 11400 -390.50249 -390.50249 0.17253198 0.12141854 0.7691256 -0.37294821 -390.50249 0 11500 -390.50249 -390.50249 0.25903966 0.19738202 0.47157247 0.10816449 -390.50249 0 11600 -390.50249 -390.50249 -0.0049184001 0.0059009172 -0.012661382 -0.0079947354 -390.50249 0 11700 -390.50249 -390.50249 -0.0075665201 -0.027490864 -0.013526904 0.018318208 -390.50249 0 11800 -390.50249 -390.50249 -0.019221614 -0.036859142 -0.0096607904 -0.011144909 -390.50249 0 11810 -390.50249 -390.50249 -0.014616556 -0.0031480814 -0.022822235 -0.017879352 -390.50249 0 Loop time of 0.465588 on 1 procs for 661 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502135339 -390.502491446 -390.502491446 Force two-norm initial, final = 0.269874 3.93334e-05 Force max component initial, final = 0.257138 2.74822e-05 Final line search alpha, max atom move = 1 2.74822e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38 | 0.38 | 0.38 | 0.0 | 81.62 Neigh | 0.027459 | 0.027459 | 0.027459 | 0.0 | 5.90 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 3.01 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.13 Other | | 0.04341 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11810 -390.50847 -390.50847 -47.744836 -130.2769 -35.033062 22.075457 -390.50847 0 11900 -390.50883 -390.50883 -0.28157133 -0.47315608 0.031755941 -0.40331385 -390.50883 0 12000 -390.50883 -390.50883 -0.38554527 0.018935189 -0.69830257 -0.47726841 -390.50883 0 12100 -390.50883 -390.50883 0.00065172193 0.00021417134 5.4832967e-05 0.0016861615 -390.50883 0 12148 -390.50883 -390.50883 0.00081956614 0.00088103678 0.00067120917 0.00090645246 -390.50883 0 Loop time of 0.290104 on 1 procs for 338 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508468527 -390.508826275 -390.508826275 Force two-norm initial, final = 0.176002 1.92688e-06 Force max component initial, final = 0.156894 1.09143e-06 Final line search alpha, max atom move = 1 1.09143e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22538 | 0.22538 | 0.22538 | 0.0 | 77.69 Neigh | 0.0083549 | 0.0083549 | 0.0083549 | 0.0 | 2.88 Comm | 0.013713 | 0.013713 | 0.013713 | 0.0 | 4.73 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.11 Other | | 0.04228 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12148 -390.51727 -390.51727 -5.2410733 -57.802424 -29.258889 71.338093 -390.51727 0 12200 -390.51754 -390.51754 -2.8420499 -3.703984 -1.6443189 -3.1778467 -390.51754 0 12300 -390.51754 -390.51754 -0.49280742 0.097167084 -1.53868 -0.036909291 -390.51754 0 12400 -390.51754 -390.51754 0.2544811 0.39215121 0.25265196 0.11864013 -390.51754 0 12500 -390.51754 -390.51754 -0.040622421 0.040944885 -0.058918734 -0.10389341 -390.51754 0 12512 -390.51754 -390.51754 -0.003203588 -0.018222712 -0.0005259485 0.0091378963 -390.51754 0 Loop time of 0.554127 on 1 procs for 364 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517274924 -390.517544202 -390.517544202 Force two-norm initial, final = 0.128866 3.9038e-05 Force max component initial, final = 0.0859074 2.19462e-05 Final line search alpha, max atom move = 1 2.19462e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47727 | 0.47727 | 0.47727 | 0.0 | 86.13 Neigh | 0.0077751 | 0.0077751 | 0.0077751 | 0.0 | 1.40 Comm | 0.0091498 | 0.0091498 | 0.0091498 | 0.0 | 1.65 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.07 Other | | 0.05947 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12512 -390.52591 -390.52591 49.034406 11.523386 -19.926348 155.50618 -390.52591 0 12600 -390.52613 -390.52613 -4.3284483 -5.5702833 -3.9014769 -3.5135848 -390.52613 0 12700 -390.52614 -390.52614 -3.1451528 -0.52223567 -4.302448 -4.6107749 -390.52614 0 12800 -390.52614 -390.52614 -2.7839867 -2.4890198 -3.4223834 -2.440557 -390.52614 0 12900 -390.52615 -390.52615 -0.23649931 -0.023128006 -0.31983571 -0.36653423 -390.52615 0 13000 -390.52615 -390.52615 -0.004715313 0.10386108 -0.066407762 -0.051599262 -390.52615 0 13100 -390.52615 -390.52615 -0.075352331 -0.17359536 -0.10371441 0.051252787 -390.52615 0 13200 -390.52615 -390.52615 0.0052098248 0.0032634167 0.021465555 -0.0090994967 -390.52615 0 13300 -390.52615 -390.52615 -0.0011954899 -0.0021844198 -0.000111534 -0.001290516 -390.52615 0 13400 -390.52615 -390.52615 8.2300961e-06 6.5467484e-06 7.2476281e-06 1.0895912e-05 -390.52615 0 13500 -390.52615 -390.52615 5.7082039e-07 1.3850019e-06 -2.4271687e-07 5.7017612e-07 -390.52615 0 13600 -390.52615 -390.52615 -5.8054676e-09 -3.0303171e-08 -6.513908e-09 1.9400676e-08 -390.52615 0 13615 -390.52615 -390.52615 9.6617437e-09 -1.5179471e-09 2.2695041e-08 7.8081369e-09 -390.52615 0 Loop time of 1.29551 on 1 procs for 1103 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525907032 -390.526145425 -390.526145425 Force two-norm initial, final = 0.194011 6.52463e-11 Force max component initial, final = 0.187262 2.73353e-11 Final line search alpha, max atom move = 1 2.73353e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97827 | 0.97827 | 0.97827 | 0.0 | 75.51 Neigh | 0.10465 | 0.10465 | 0.10465 | 0.0 | 8.08 Comm | 0.026758 | 0.026758 | 0.026758 | 0.0 | 2.07 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.08 Other | | 0.1846 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13615 -390.5322 -390.5322 92.451331 63.651203 -8.2353036 221.93809 -390.5322 0 13700 -390.53244 -390.53244 16.236999 12.408442 19.613835 16.68872 -390.53244 0 13800 -390.53245 -390.53245 2.7099286 2.2215167 4.8925163 1.0157528 -390.53245 0 13900 -390.53245 -390.53245 0.081449226 0.064508349 0.059345008 0.12049432 -390.53245 0 14000 -390.53245 -390.53245 -0.017969871 -0.024955192 0.0014066989 -0.030361119 -390.53245 0 14100 -390.53245 -390.53245 -0.027071215 0.14864132 -0.22272566 -0.0071293037 -390.53245 0 14200 -390.53245 -390.53245 -0.0046208065 -0.0043617438 -0.0080490793 -0.0014515965 -390.53245 0 14233 -390.53245 -390.53245 -0.00047785564 -0.0092862857 -0.0087645029 0.016617222 -390.53245 0 Loop time of 0.49586 on 1 procs for 618 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532201833 -390.532454743 -390.532454743 Force two-norm initial, final = 0.279634 2.646e-05 Force max component initial, final = 0.26728 2.00098e-05 Final line search alpha, max atom move = 1 2.00098e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41993 | 0.41993 | 0.41993 | 0.0 | 84.69 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 3.90 Comm | 0.014076 | 0.014076 | 0.014076 | 0.0 | 2.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.11 Other | | 0.04185 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14233 -390.53047 -390.53047 9.5129923 24.342683 -15.538644 19.734938 -390.53047 0 14300 -390.53048 -390.53048 -2.325474 -3.3883766 -1.2050172 -2.3830283 -390.53048 0 14400 -390.53048 -390.53048 0.91061868 1.1631524 0.69113303 0.87757064 -390.53048 0 14500 -390.53048 -390.53048 -0.070919702 -0.022886951 -0.04130499 -0.14856716 -390.53048 0 14600 -390.53048 -390.53048 -0.0032975914 -0.0057460279 -0.0021649594 -0.0019817868 -390.53048 0 14668 -390.53048 -390.53048 0.014153773 0.00054093139 0.025804416 0.016115973 -390.53048 0 Loop time of 0.603605 on 1 procs for 435 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530471966 -390.530482719 -390.530482719 Force two-norm initial, final = 0.0428947 3.78735e-05 Force max component initial, final = 0.02932 3.10822e-05 Final line search alpha, max atom move = 1 3.10822e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53609 | 0.53609 | 0.53609 | 0.0 | 88.82 Neigh | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.20 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 3.62 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.07 Other | | 0.04398 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14668 -390.51881 -390.51881 -77.494334 -20.375529 -23.068491 -189.03898 -390.51881 0 14700 -390.51907 -390.51907 21.170673 -5.6282125 65.642828 3.497405 -390.51907 0 14800 -390.51912 -390.51912 6.2572023 18.840394 -3.072032 3.0032445 -390.51912 0 14900 -390.51913 -390.51913 0.49176501 1.2603208 1.6552192 -1.440245 -390.51913 0 15000 -390.51913 -390.51913 -0.11057716 0.052619017 -0.24740052 -0.13694999 -390.51913 0 15100 -390.51913 -390.51913 0.057428159 0.068649206 0.071964326 0.031670945 -390.51913 0 15144 -390.51913 -390.51913 0.0054282759 -0.0030760877 0.0065663356 0.01279458 -390.51913 0 Loop time of 0.656681 on 1 procs for 476 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518811948 -390.519130875 -390.519130875 Force two-norm initial, final = 0.234771 2.29334e-05 Force max component initial, final = 0.227696 1.54128e-05 Final line search alpha, max atom move = 1 1.54128e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54146 | 0.54146 | 0.54146 | 0.0 | 82.45 Neigh | 0.024931 | 0.024931 | 0.024931 | 0.0 | 3.80 Comm | 0.034855 | 0.034855 | 0.034855 | 0.0 | 5.31 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.06 Other | | 0.05494 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15144 -390.49772 -390.49772 20.834794 40.07821 0.70032421 21.725848 -390.49772 0 15200 -390.49848 -390.49848 8.0466277 7.1433945 10.34045 6.6560389 -390.49848 0 15300 -390.49848 -390.49848 -0.24478189 -0.79539425 0.62171173 -0.56066314 -390.49848 0 15400 -390.49848 -390.49848 -0.069757134 -0.060296314 -0.12625803 -0.022717061 -390.49848 0 15500 -390.49848 -390.49848 -0.025128741 0.17843874 0.075970261 -0.32979523 -390.49848 0 15600 -390.49848 -390.49848 -0.0069197612 -0.01026458 0.023199713 -0.033694416 -390.49848 0 15700 -390.49848 -390.49848 -0.002754347 -0.0025741604 -0.0019439021 -0.0037449785 -390.49848 0 15800 -390.49848 -390.49848 -0.0030851838 -0.0033373202 -0.0063075605 0.00038932936 -390.49848 0 15884 -390.49848 -390.49848 4.1681622e-05 -0.0011242318 -0.0021141881 0.0033634648 -390.49848 0 Loop time of 0.502317 on 1 procs for 740 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497724374 -390.498483202 -390.498483202 Force two-norm initial, final = 0.108999 5.05406e-06 Force max component initial, final = 0.0482671 4.05077e-06 Final line search alpha, max atom move = 1 4.05077e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41929 | 0.41929 | 0.41929 | 0.0 | 83.47 Neigh | 0.012651 | 0.012651 | 0.012651 | 0.0 | 2.52 Comm | 0.016909 | 0.016909 | 0.016909 | 0.0 | 3.37 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.14 Other | | 0.05263 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15884 -390.46705 -390.46705 118.39899 85.931557 33.96442 235.30098 -390.46705 0 15900 -390.46904 -390.46904 55.016025 40.788526 76.482785 47.776763 -390.46904 0 16000 -390.46942 -390.46942 12.184963 29.175213 -13.652544 21.032221 -390.46942 0 16100 -390.46947 -390.46947 -0.62887012 -3.4441182 4.0255977 -2.4680899 -390.46947 0 16200 -390.46947 -390.46947 -1.0958406 -1.4311514 -1.2466167 -0.60975357 -390.46947 0 16300 -390.46947 -390.46947 0.50565025 0.52507194 0.54021854 0.45166027 -390.46947 0 16400 -390.46947 -390.46947 0.15084378 0.1256371 0.059681059 0.26721318 -390.46947 0 16500 -390.46947 -390.46947 0.016942864 0.0096861405 0.031061034 0.010081418 -390.46947 0 16600 -390.46947 -390.46947 0.33311357 0.0084165812 0.1583138 0.83261032 -390.46947 0 16700 -390.46947 -390.46947 0.054055277 0.062639947 0.067806871 0.031719014 -390.46947 0 16800 -390.46947 -390.46947 0.029006866 0.16242306 -0.088587523 0.013185065 -390.46947 0 16900 -390.46947 -390.46947 0.0022403161 0.0052728264 -0.0038067093 0.0052548312 -390.46947 0 17000 -390.46947 -390.46947 0.00015651419 0.00011888034 0.00016240507 0.00018825717 -390.46947 0 17100 -390.46947 -390.46947 4.2556987e-07 6.1733557e-07 -7.7993458e-07 1.4393086e-06 -390.46947 0 17200 -390.46947 -390.46947 8.5015679e-08 2.87621e-07 2.0181899e-08 -5.2755858e-08 -390.46947 0 17274 -390.46947 -390.46947 1.3367493e-08 1.1177155e-07 4.9918845e-08 -1.2158792e-07 -390.46947 0 Loop time of 1.20677 on 1 procs for 1390 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467052717 -390.469469462 -390.469469462 Force two-norm initial, final = 0.342504 2.08902e-10 Force max component initial, final = 0.283397 1.46433e-10 Final line search alpha, max atom move = 1 1.46433e-10 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99761 | 0.99761 | 0.99761 | 0.0 | 82.67 Neigh | 0.034776 | 0.034776 | 0.034776 | 0.0 | 2.88 Comm | 0.031413 | 0.031413 | 0.031413 | 0.0 | 2.60 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.11 Other | | 0.1413 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17274 -390.43217 -390.43217 181.56355 116.39488 64.081093 364.21467 -390.43217 0 17300 -390.43562 -390.43562 -164.24637 -179.58716 -220.99201 -92.159954 -390.43562 0 17400 -390.43602 -390.43602 -11.397421 -15.742979 -6.3264708 -12.122814 -390.43602 0 17500 -390.43605 -390.43605 -0.29337639 1.2613348 -1.7413372 -0.40012675 -390.43605 0 17600 -390.43605 -390.43605 0.10610984 -1.0046042 1.358224 -0.03529034 -390.43605 0 17700 -390.43605 -390.43605 3.3269059 0.077220134 1.9806289 7.9228688 -390.43605 0 17800 -390.43605 -390.43605 -0.12760259 -0.26474938 0.0040583586 -0.12211677 -390.43605 0 17900 -390.43605 -390.43605 -0.59057643 -0.64040515 -0.70278484 -0.42853929 -390.43605 0 18000 -390.43605 -390.43605 -0.016820091 -0.014466241 0.0025005072 -0.038494539 -390.43605 0 18100 -390.43605 -390.43605 -0.0028223832 -0.0060148727 -0.002131541 -0.00032073584 -390.43605 0 18200 -390.43605 -390.43605 -0.0049507789 -0.0045033184 0.0016354372 -0.011984455 -390.43605 0 18230 -390.43605 -390.43605 -0.00098706479 -0.0030086809 -0.001369491 0.0014169775 -390.43605 0 Loop time of 0.672455 on 1 procs for 956 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.432172423 -390.436052326 -390.436052326 Force two-norm initial, final = 0.505363 4.56913e-06 Force max component initial, final = 0.43877 3.62599e-06 Final line search alpha, max atom move = 1 3.62599e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53887 | 0.53887 | 0.53887 | 0.0 | 80.13 Neigh | 0.039896 | 0.039896 | 0.039896 | 0.0 | 5.93 Comm | 0.023582 | 0.023582 | 0.023582 | 0.0 | 3.51 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.13 Other | | 0.069 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18230 -390.39803 -390.39803 241.97915 156.16826 99.106156 470.66304 -390.39803 0 18300 -390.40284 -390.40284 -115.87138 -144.65662 -147.19116 -55.766346 -390.40284 0 18400 -390.40307 -390.40307 -13.317622 -17.435486 -11.399378 -11.118001 -390.40307 0 18500 -390.40308 -390.40308 1.0395232 -2.1082758 3.2917258 1.9351196 -390.40308 0 18600 -390.40309 -390.40309 -1.7404112 -3.5560573 -0.64895781 -1.0162186 -390.40309 0 18700 -390.40309 -390.40309 -0.2003868 -0.07454449 -0.37915261 -0.1474633 -390.40309 0 18800 -390.40309 -390.40309 0.76456755 1.3151869 0.52586967 0.4526461 -390.40309 0 18900 -390.40309 -390.40309 -0.51103411 -0.23200119 -0.87675964 -0.42434149 -390.40309 0 19000 -390.40309 -390.40309 -0.016106448 -0.0064097165 -0.017958799 -0.023950829 -390.40309 0 19100 -390.40309 -390.40309 -0.00033222365 -0.0017137864 0.00095510662 -0.00023799115 -390.40309 0 19200 -390.40309 -390.40309 -0.00028333833 -0.0026291719 0.00049156068 0.0012875963 -390.40309 0 19300 -390.40309 -390.40309 1.8890734e-05 -0.0003260081 -0.00010232724 0.00048500754 -390.40309 0 19360 -390.40309 -390.40309 8.7088299e-07 1.9439587e-06 4.4565042e-07 2.2303986e-07 -390.40309 0 Loop time of 1.30062 on 1 procs for 1130 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398034725 -390.403086747 -390.403086747 Force two-norm initial, final = 0.648166 1.69292e-08 Force max component initial, final = 0.567205 4.78153e-09 Final line search alpha, max atom move = 1 4.78153e-09 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0909 | 1.0909 | 1.0909 | 0.0 | 83.88 Neigh | 0.058252 | 0.058252 | 0.058252 | 0.0 | 4.48 Comm | 0.070412 | 0.070412 | 0.070412 | 0.0 | 5.41 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.08 Other | | 0.07974 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 158 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19360 -390.36963 -390.36963 278.83878 199.06366 128.07321 509.37947 -390.36963 0 19400 -390.37455 -390.37455 102.79415 143.19491 162.73867 2.4488732 -390.37455 0 19500 -390.37503 -390.37503 -21.04658 -18.603635 -31.436915 -13.09919 -390.37503 0 19600 -390.37509 -390.37509 -2.9832657 -2.2379038 -6.6880879 -0.023805516 -390.37509 0 19700 -390.3751 -390.3751 0.8652986 -1.5686907 -0.45166096 4.6162475 -390.3751 0 19800 -390.3751 -390.3751 0.20029091 -0.057039746 0.36845372 0.28945877 -390.3751 0 19900 -390.3751 -390.3751 -0.11155869 -0.048814951 -0.1097758 -0.17608532 -390.3751 0 20000 -390.3751 -390.3751 -0.38646639 -0.12589377 -0.43170747 -0.60179794 -390.3751 0 20100 -390.3751 -390.3751 0.0045850547 0.0070810156 0.0034855622 0.0031885865 -390.3751 0 20200 -390.3751 -390.3751 0.00024967364 0.00041358322 0.00013538337 0.00020005434 -390.3751 0 20240 -390.3751 -390.3751 0.00082026535 0.00023729463 0.0029782762 -0.00075477476 -390.3751 0 Loop time of 0.731972 on 1 procs for 880 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36963235 -390.375095843 -390.375095843 Force two-norm initial, final = 0.714405 3.75141e-06 Force max component initial, final = 0.614132 3.59254e-06 Final line search alpha, max atom move = 1 3.59254e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57699 | 0.57699 | 0.57699 | 0.0 | 78.83 Neigh | 0.056536 | 0.056536 | 0.056536 | 0.0 | 7.72 Comm | 0.035594 | 0.035594 | 0.035594 | 0.0 | 4.86 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.11 Other | | 0.06186 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 160 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20240 -390.34918 -390.34918 216.13165 104.49862 85.459312 458.43703 -390.34918 0 20300 -390.35316 -390.35316 22.323258 44.104059 24.941913 -2.0761976 -390.35316 0 20400 -390.3533 -390.3533 -5.4548795 0.15303454 -9.4500159 -7.0676572 -390.3533 0 20500 -390.35332 -390.35332 -4.0718932 -10.708532 0.30938702 -1.8165344 -390.35332 0 20600 -390.35333 -390.35333 0.009786632 0.21550749 -0.13343273 -0.052714868 -390.35333 0 20700 -390.35333 -390.35333 0.21252045 0.32024496 0.16798122 0.14933517 -390.35333 0 20800 -390.35333 -390.35333 0.076892908 0.13071109 0.048557166 0.05141047 -390.35333 0 20900 -390.35333 -390.35333 0.14555576 0.090258198 0.2452987 0.10111037 -390.35333 0 21000 -390.35333 -390.35333 -0.018888146 -0.022059597 -0.023510884 -0.011093955 -390.35333 0 21100 -390.35333 -390.35333 0.01237242 0.016031995 0.011189322 0.0098959418 -390.35333 0 21200 -390.35333 -390.35333 0.0083015344 0.014453789 0.0055047598 0.0049460546 -390.35333 0 21254 -390.35333 -390.35333 0.0018020351 0.0032152791 0.00033514552 0.0018556806 -390.35333 0 Loop time of 0.696184 on 1 procs for 1014 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349180281 -390.353327316 -390.353327316 Force two-norm initial, final = 0.610518 7.7839e-06 Force max component initial, final = 0.552991 3.8801e-06 Final line search alpha, max atom move = 1 3.8801e-06 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55754 | 0.55754 | 0.55754 | 0.0 | 80.09 Neigh | 0.041097 | 0.041097 | 0.041097 | 0.0 | 5.90 Comm | 0.025088 | 0.025088 | 0.025088 | 0.0 | 3.60 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.14 Other | | 0.07132 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 124 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21254 -390.32936 -390.32936 166.53286 32.721731 57.286261 409.59058 -390.32936 0 21300 -390.33229 -390.33229 -139.72243 -90.487734 -134.58842 -194.09113 -390.33229 0 21400 -390.33253 -390.33253 7.883819 17.829798 5.6818307 0.13982879 -390.33253 0 21500 -390.33258 -390.33258 -0.9641287 -3.682604 0.012942107 0.77727584 -390.33258 0 21600 -390.33258 -390.33258 -0.35271433 -1.216253 -0.22466753 0.38277756 -390.33258 0 21700 -390.33258 -390.33258 0.12436855 0.18784019 -0.075756767 0.26102224 -390.33258 0 21800 -390.33258 -390.33258 0.8604006 0.84679637 1.1898443 0.5445611 -390.33258 0 21900 -390.33258 -390.33258 0.1036196 0.10604498 0.15662056 0.048193255 -390.33258 0 22000 -390.33258 -390.33258 -0.31636457 -0.58592584 -0.15671493 -0.20645294 -390.33258 0 22100 -390.33258 -390.33258 0.017573817 -0.0048143497 0.048721067 0.0088147338 -390.33258 0 22200 -390.33258 -390.33258 -0.02236852 -0.015176439 -0.023791104 -0.028138018 -390.33258 0 22300 -390.33258 -390.33258 -0.00059418254 0.0038024038 -0.004173359 -0.0014115924 -390.33258 0 22400 -390.33258 -390.33258 0.00015356431 0.0001757844 0.0002048873 8.0021239e-05 -390.33258 0 22500 -390.33258 -390.33258 4.3564978e-05 6.298734e-05 6.8193766e-05 -4.8617092e-07 -390.33258 0 22514 -390.33258 -390.33258 1.487944e-06 1.6744632e-06 1.5863959e-06 1.2029729e-06 -390.33258 0 Loop time of 1.24742 on 1 procs for 1260 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329360982 -390.332584686 -390.332584686 Force two-norm initial, final = 0.531419 1.65874e-08 Force max component initial, final = 0.494251 3.04523e-09 Final line search alpha, max atom move = 1 3.04523e-09 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96403 | 0.96403 | 0.96403 | 0.0 | 77.28 Neigh | 0.11525 | 0.11525 | 0.11525 | 0.0 | 9.24 Comm | 0.043599 | 0.043599 | 0.043599 | 0.0 | 3.50 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.10 Other | | 0.1231 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14469 ave 14469 max 14469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14469 Ave neighs/atom = 124.733 Neighbor list builds = 182 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22514 -390.31087 -390.31087 162.11991 39.318413 64.34317 382.69814 -390.31087 0 22600 -390.31336 -390.31336 -21.078951 -21.251952 -22.220448 -19.764454 -390.31336 0 22700 -390.3134 -390.3134 13.016582 34.684044 7.9431845 -3.5774816 -390.3134 0 22800 -390.31343 -390.31343 36.931209 -5.2362589 51.422273 64.607614 -390.31343 0 22900 -390.31345 -390.31345 -3.5237582 -11.175215 -1.8841337 2.4880738 -390.31345 0 23000 -390.31345 -390.31345 1.3342381 -2.5847074 2.8845468 3.7028749 -390.31345 0 23100 -390.31345 -390.31345 -0.73975063 -2.4616905 -0.44974222 0.69218087 -390.31345 0 23200 -390.31346 -390.31346 -0.60296552 -0.92032048 -0.2917136 -0.59686248 -390.31346 0 23300 -390.31346 -390.31346 -0.16481204 -0.36847519 -0.40192721 0.27596629 -390.31346 0 23400 -390.31346 -390.31346 -0.36810335 -0.37206676 -0.36142965 -0.37081364 -390.31346 0 23500 -390.31346 -390.31346 -0.0092749544 0.0013610469 -0.030074746 0.00088883541 -390.31346 0 23600 -390.31346 -390.31346 -0.035243123 -0.030632375 -0.038359641 -0.036737353 -390.31346 0 23700 -390.31346 -390.31346 -0.00073830816 -0.00043445821 -0.00045125629 -0.00132921 -390.31346 0 23800 -390.31346 -390.31346 -8.0254059e-06 -3.4031854e-05 8.1928235e-06 1.7628127e-06 -390.31346 0 23900 -390.31346 -390.31346 -5.0327349e-06 -2.6169509e-07 -5.5910728e-06 -9.2454368e-06 -390.31346 0 24000 -390.31346 -390.31346 -2.4592143e-07 -3.011507e-07 -2.7578641e-07 -1.6082717e-07 -390.31346 0 24036 -390.31346 -390.31346 -1.3235216e-08 -1.7538511e-08 -1.6256629e-08 -5.9105089e-09 -390.31346 0 Loop time of 1.40144 on 1 procs for 1522 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310867375 -390.313455264 -390.313455264 Force two-norm initial, final = 0.498282 4.11965e-11 Force max component initial, final = 0.461958 2.11783e-11 Final line search alpha, max atom move = 1 2.11783e-11 Iterations, force evaluations = 1522 3044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 71.91 Neigh | 0.22405 | 0.22405 | 0.22405 | 0.0 | 15.99 Comm | 0.046416 | 0.046416 | 0.046416 | 0.0 | 3.31 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.11 Other | | 0.1214 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 350 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24036 -390.29451 -390.29451 157.19944 53.460716 76.598651 341.53895 -390.29451 0 24100 -390.29643 -390.29643 -9.2348958 -10.066275 -9.1783513 -8.4600611 -390.29643 0 24200 -390.29651 -390.29651 -4.7826301 -4.2711621 -6.2757438 -3.8009842 -390.29651 0 24300 -390.29651 -390.29651 0.33783831 0.50562507 0.33230035 0.1755895 -390.29651 0 24400 -390.29651 -390.29651 -1.2434364 -2.3078333 -1.0703765 -0.35209942 -390.29651 0 24500 -390.29651 -390.29651 -0.10200165 -0.11230757 -0.070163109 -0.12353426 -390.29651 0 24600 -390.29651 -390.29651 -0.046484711 -0.069685221 -0.064706403 -0.0050625096 -390.29651 0 24700 -390.29651 -390.29651 0.20164574 0.12942165 0.28934606 0.1861695 -390.29651 0 24800 -390.29651 -390.29651 -0.0014535864 0.00058817791 -0.0032098234 -0.0017391139 -390.29651 0 24900 -390.29651 -390.29651 0.00019852586 0.00084093003 -0.00015471183 -9.064062e-05 -390.29651 0 25000 -390.29651 -390.29651 0.00015106782 -0.00014508983 0.00017972896 0.00041856433 -390.29651 0 25056 -390.29651 -390.29651 0.00037047634 0.00044631235 0.00029146896 0.00037364772 -390.29651 0 Loop time of 1.09793 on 1 procs for 1020 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294514939 -390.296513296 -390.296513296 Force two-norm initial, final = 0.450875 7.88324e-07 Force max component initial, final = 0.412395 5.39066e-07 Final line search alpha, max atom move = 1 5.39066e-07 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86469 | 0.86469 | 0.86469 | 0.0 | 78.76 Neigh | 0.045392 | 0.045392 | 0.045392 | 0.0 | 4.13 Comm | 0.036711 | 0.036711 | 0.036711 | 0.0 | 3.34 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.09 Other | | 0.15 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25056 -390.28076 -390.28076 162.48177 76.695089 89.78294 320.96728 -390.28076 0 25100 -390.28224 -390.28224 81.7664 84.718144 93.796778 66.784277 -390.28224 0 25200 -390.28245 -390.28245 5.4164893 7.7405097 5.3796588 3.1292996 -390.28245 0 25300 -390.28245 -390.28245 2.7116804 7.5764515 1.6796306 -1.1210408 -390.28245 0 25400 -390.28246 -390.28246 1.552487 3.9420826 1.0206262 -0.30524785 -390.28246 0 25500 -390.28246 -390.28246 -0.6930798 2.5796201 -1.5853996 -3.0734599 -390.28246 0 25600 -390.28246 -390.28246 -0.038422874 -0.096798549 -0.18821569 0.16974562 -390.28246 0 25700 -390.28246 -390.28246 0.48516121 0.65285039 0.45435656 0.3482767 -390.28246 0 25800 -390.28246 -390.28246 0.076394606 0.20790313 0.17482336 -0.15354267 -390.28246 0 25826 -390.28246 -390.28246 -0.083626009 -0.23002169 -0.042888728 0.022032395 -390.28246 0 Loop time of 0.680542 on 1 procs for 770 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280762418 -390.282459767 -390.282459767 Force two-norm initial, final = 0.433265 0.000284301 Force max component initial, final = 0.387655 0.0002779 Final line search alpha, max atom move = 1 0.0002779 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4831 | 0.4831 | 0.4831 | 0.0 | 70.99 Neigh | 0.11335 | 0.11335 | 0.11335 | 0.0 | 16.66 Comm | 0.021248 | 0.021248 | 0.021248 | 0.0 | 3.12 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.11 Other | | 0.06199 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14453 ave 14453 max 14453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14453 Ave neighs/atom = 124.595 Neighbor list builds = 178 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25826 -390.27078 -390.27078 159.47922 105.25857 104.07 269.10907 -390.27078 0 25900 -390.27192 -390.27192 -17.427831 -29.588644 -16.986527 -5.7083223 -390.27192 0 26000 -390.27195 -390.27195 3.6280909 4.606607 3.5312161 2.7464498 -390.27195 0 26100 -390.27197 -390.27197 -2.7740738 -3.3746452 -2.724481 -2.2230951 -390.27197 0 26200 -390.27197 -390.27197 2.0199477 2.8457816 -0.18198767 3.3960492 -390.27197 0 26300 -390.27197 -390.27197 -0.0072881639 0.10128746 -0.025188454 -0.097963502 -390.27197 0 26400 -390.27197 -390.27197 0.025259501 0.041616426 -0.072003077 0.10616515 -390.27197 0 26500 -390.27197 -390.27197 0.093731471 0.20331652 0.11695184 -0.039073948 -390.27197 0 26600 -390.27197 -390.27197 -0.032436641 -0.033432862 -0.01903759 -0.04483947 -390.27197 0 26700 -390.27197 -390.27197 -0.001719005 -0.00044708229 -0.0031989428 -0.0015109899 -390.27197 0 26718 -390.27197 -390.27197 -0.0072357051 -0.0022260101 -0.0090738281 -0.010407277 -390.27197 0 Loop time of 0.767719 on 1 procs for 892 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270782861 -390.271972735 -390.271972735 Force two-norm initial, final = 0.386516 1.70211e-05 Force max component initial, final = 0.32512 1.25741e-05 Final line search alpha, max atom move = 1 1.25741e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58182 | 0.58182 | 0.58182 | 0.0 | 75.79 Neigh | 0.08061 | 0.08061 | 0.08061 | 0.0 | 10.50 Comm | 0.025754 | 0.025754 | 0.025754 | 0.0 | 3.35 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.11 Other | | 0.0785 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 229 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26718 -390.26493 -390.26493 170.53774 146.462 123.22371 241.92751 -390.26493 0 26800 -390.26576 -390.26576 2.5761379 1.0459268 2.7516983 3.9307887 -390.26576 0 26900 -390.26578 -390.26578 -3.4713903 -7.3784594 -2.710376 -0.32533555 -390.26578 0 27000 -390.26578 -390.26578 -1.4851182 -0.87923744 -1.3280521 -2.248065 -390.26578 0 27100 -390.26578 -390.26578 0.21451496 0.18336798 0.065596541 0.39458037 -390.26578 0 27200 -390.26578 -390.26578 0.75289731 0.95183624 0.7258407 0.58101498 -390.26578 0 27300 -390.26578 -390.26578 -0.013771497 0.012935758 -0.0060868609 -0.048163389 -390.26578 0 27400 -390.26578 -390.26578 0.012566939 0.0346885 -0.018005766 0.021018082 -390.26578 0 27500 -390.26578 -390.26578 -0.0031868452 -0.0032544602 -0.0050270721 -0.0012790034 -390.26578 0 27600 -390.26578 -390.26578 -8.9677466e-05 -2.472612e-05 -0.00014213538 -0.0001021709 -390.26578 0 27700 -390.26578 -390.26578 -8.1262015e-07 -1.2807825e-06 1.146801e-06 -2.303879e-06 -390.26578 0 27800 -390.26578 -390.26578 1.9644587e-07 -3.0106883e-06 6.6791614e-07 2.9321097e-06 -390.26578 0 27900 -390.26578 -390.26578 -6.1775852e-09 3.4399423e-08 -3.1754583e-08 -2.1177595e-08 -390.26578 0 27923 -390.26578 -390.26578 -1.0744061e-09 6.3722895e-09 -2.7210217e-10 -9.3234058e-09 -390.26578 0 Loop time of 0.983543 on 1 procs for 1205 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26493392 -390.265784465 -390.265784465 Force two-norm initial, final = 0.384312 1.44327e-11 Force max component initial, final = 0.292355 1.12677e-11 Final line search alpha, max atom move = 1 1.12677e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78516 | 0.78516 | 0.78516 | 0.0 | 79.83 Neigh | 0.049107 | 0.049107 | 0.049107 | 0.0 | 4.99 Comm | 0.057381 | 0.057381 | 0.057381 | 0.0 | 5.83 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.11 Other | | 0.09054 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27923 -390.26372 -390.26372 122.96419 167.98618 38.15847 162.74792 -390.26372 0 28000 -390.26418 -390.26418 -1.6696454 13.798706 -5.8507982 -12.956844 -390.26418 0 28100 -390.2642 -390.2642 0.80638537 0.33311936 1.2807641 0.8052727 -390.2642 0 28200 -390.26421 -390.26421 1.2253397 0.34670038 2.3389577 0.99036111 -390.26421 0 28300 -390.26421 -390.26421 -0.49096661 -0.78463234 -0.70513751 0.016870008 -390.26421 0 28400 -390.26421 -390.26421 1.3778226 1.7368886 1.3255737 1.0710056 -390.26421 0 28500 -390.26421 -390.26421 -0.011660627 -0.013552974 -0.009930775 -0.01149813 -390.26421 0 28600 -390.26421 -390.26421 0.012929745 -0.02576659 0.091663575 -0.027107749 -390.26421 0 28700 -390.26421 -390.26421 0.0016360528 -0.00074411422 0.0028480291 0.0028042434 -390.26421 0 28800 -390.26421 -390.26421 0.0043680933 0.0075107753 0.0017270348 0.0038664698 -390.26421 0 28813 -390.26421 -390.26421 -0.00096027261 -7.690653e-05 -0.0011293751 -0.0016745362 -390.26421 0 Loop time of 0.649587 on 1 procs for 890 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263724524 -390.264209002 -390.264209002 Force two-norm initial, final = 0.293297 3.17297e-06 Force max component initial, final = 0.203045 2.02417e-06 Final line search alpha, max atom move = 1 2.02417e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52844 | 0.52844 | 0.52844 | 0.0 | 81.35 Neigh | 0.034685 | 0.034685 | 0.034685 | 0.0 | 5.34 Comm | 0.022051 | 0.022051 | 0.022051 | 0.0 | 3.39 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.13 Other | | 0.06342 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14405 ave 14405 max 14405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14405 Ave neighs/atom = 124.181 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28813 -390.2653 -390.2653 50.253465 93.704263 -9.1242991 66.180432 -390.2653 0 28900 -390.26539 -390.26539 0.59340792 0.56081217 0.66580864 0.55360296 -390.26539 0 29000 -390.26539 -390.26539 0.41827694 0.28869225 0.57100279 0.39513578 -390.26539 0 29100 -390.26539 -390.26539 0.0094149689 -0.073211852 -0.11842459 0.21988135 -390.26539 0 29200 -390.26539 -390.26539 -0.01107933 -0.005177747 -0.020401575 -0.0076586677 -390.26539 0 29300 -390.26539 -390.26539 0.0060147554 0.0062156342 -0.0051454513 0.016974083 -390.26539 0 29400 -390.26539 -390.26539 0.0020657473 -0.0026012446 0.007825646 0.00097284064 -390.26539 0 29500 -390.26539 -390.26539 0.00030403938 -0.00095559045 0.00097194736 0.00089576124 -390.26539 0 29600 -390.26539 -390.26539 -3.2233844e-05 2.5869972e-05 -0.00013258825 1.0016749e-05 -390.26539 0 29700 -390.26539 -390.26539 0.00012366038 -3.6283347e-06 0.00019728747 0.00017732201 -390.26539 0 29800 -390.26539 -390.26539 -1.6570781e-05 -1.0306515e-05 -2.6087285e-05 -1.3318544e-05 -390.26539 0 29900 -390.26539 -390.26539 3.6206591e-08 2.9189313e-07 1.5528061e-07 -3.3855397e-07 -390.26539 0 30000 -390.26539 -390.26539 3.5529292e-09 1.0519779e-08 6.949106e-09 -6.8100977e-09 -390.26539 0 30078 -390.26539 -390.26539 3.5033299e-09 3.8791892e-09 -4.8842581e-10 7.1192263e-09 -390.26539 0 Loop time of 1.1434 on 1 procs for 1265 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265304389 -390.265390023 -390.265390023 Force two-norm initial, final = 0.141737 1.09868e-11 Force max component initial, final = 0.113286 8.60706e-12 Final line search alpha, max atom move = 1 8.60706e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93695 | 0.93695 | 0.93695 | 0.0 | 81.94 Neigh | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.11 Comm | 0.047937 | 0.047937 | 0.047937 | 0.0 | 4.19 Output | 0.0044961 | 0.0044961 | 0.0044961 | 0.0 | 0.39 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.11 Other | | 0.1516 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14369 ave 14369 max 14369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14369 Ave neighs/atom = 123.871 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30078 -390.26559 -390.26559 2.1735888 8.3608042 -8.5643027 6.7242649 -390.26559 0 30100 -390.26559 -390.26559 -0.85135609 -1.1341938 -1.0221464 -0.39772801 -390.26559 0 30200 -390.26559 -390.26559 -0.006333815 -0.012604047 -0.029882549 0.023485151 -390.26559 0 30300 -390.26559 -390.26559 -0.014457086 -0.017486296 -0.016296811 -0.0095881502 -390.26559 0 30400 -390.26559 -390.26559 0.00018570384 0.0020984483 -0.00050617886 -0.0010351579 -390.26559 0 30500 -390.26559 -390.26559 3.3400342e-05 5.3001575e-05 -0.00022750164 0.00027470109 -390.26559 0 30600 -390.26559 -390.26559 -1.4788047e-05 -4.7005982e-05 0.0001025206 -9.9878765e-05 -390.26559 0 30700 -390.26559 -390.26559 -1.4662954e-08 2.9085581e-05 -1.4979442e-05 -1.4150128e-05 -390.26559 0 30800 -390.26559 -390.26559 9.7023036e-07 1.4872359e-06 2.6920261e-06 -1.268571e-06 -390.26559 0 30900 -390.26559 -390.26559 4.7996313e-08 4.4483238e-08 7.5440694e-08 2.4065006e-08 -390.26559 0 31000 -390.26559 -390.26559 1.2487998e-08 4.7822626e-08 -4.6325474e-09 -5.7260845e-09 -390.26559 0 31055 -390.26559 -390.26559 -3.8672506e-09 -5.1523111e-09 -7.5864518e-09 1.1370111e-09 -390.26559 0 Loop time of 0.662465 on 1 procs for 977 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265589932 -390.265590755 -390.265590755 Force two-norm initial, final = 0.016803 1.13407e-11 Force max component initial, final = 0.0103546 9.1725e-12 Final line search alpha, max atom move = 1 9.1725e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57128 | 0.57128 | 0.57128 | 0.0 | 86.23 Neigh | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Comm | 0.019732 | 0.019732 | 0.019732 | 0.0 | 2.98 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.13 Other | | 0.06986 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31055 -390.26436 -390.26436 -23.547027 -22.776534 -9.1403387 -38.724209 -390.26436 0 31100 -390.26439 -390.26439 13.429609 17.623475 13.28307 9.3822824 -390.26439 0 31200 -390.2644 -390.2644 -0.23706732 -0.30026343 -0.20995553 -0.20098301 -390.2644 0 31300 -390.2644 -390.2644 0.016443872 0.233745 -0.0097497213 -0.17466367 -390.2644 0 31400 -390.2644 -390.2644 -0.028289251 -0.027702925 -0.053000461 -0.0041643665 -390.2644 0 31436 -390.2644 -390.2644 0.010688791 0.0063056105 0.022785773 0.0029749897 -390.2644 0 Loop time of 0.23689 on 1 procs for 381 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264364049 -390.264397024 -390.264397024 Force two-norm initial, final = 0.0578301 4.26367e-05 Force max component initial, final = 0.0468194 2.75478e-05 Final line search alpha, max atom move = 1 2.75478e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19472 | 0.19472 | 0.19472 | 0.0 | 82.20 Neigh | 0.0087111 | 0.0087111 | 0.0087111 | 0.0 | 3.68 Comm | 0.0083101 | 0.0083101 | 0.0083101 | 0.0 | 3.51 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.18 Other | | 0.02468 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31436 -390.2648 -390.2648 -94.667395 -154.43609 -8.2873614 -121.27874 -390.2648 0 31500 -390.26507 -390.26507 -3.9102102 -2.8976818 -3.5018676 -5.3310813 -390.26507 0 31600 -390.26508 -390.26508 -2.5431348 -0.73115713 -2.9943788 -3.9038686 -390.26508 0 31700 -390.26509 -390.26509 -0.049172554 -0.026933019 -0.040400028 -0.080184614 -390.26509 0 31800 -390.26509 -390.26509 -0.51798873 -1.7314193 -0.019874068 0.19732723 -390.26509 0 31900 -390.26509 -390.26509 -0.057326405 0.0047942665 -0.084503902 -0.092269579 -390.26509 0 32000 -390.26509 -390.26509 0.016212203 -0.17361178 0.14071405 0.081534345 -390.26509 0 32100 -390.26509 -390.26509 0.0046726337 0.01785431 0.0016233854 -0.0054597948 -390.26509 0 32200 -390.26509 -390.26509 0.00064693992 0.0016672962 0.001541536 -0.0012680124 -390.26509 0 32300 -390.26509 -390.26509 0.0011171854 0.0045412349 -0.0018990542 0.00070937544 -390.26509 0 32400 -390.26509 -390.26509 0.00013859468 0.00018237686 0.00018658527 4.6821926e-05 -390.26509 0 32500 -390.26509 -390.26509 -5.1668949e-05 6.0107017e-05 -7.5878006e-05 -0.00013923586 -390.26509 0 32600 -390.26509 -390.26509 6.7148185e-06 7.6210792e-06 6.6580878e-06 5.8652886e-06 -390.26509 0 32690 -390.26509 -390.26509 -2.7297038e-08 -3.5908645e-08 -2.2679397e-08 -2.3303073e-08 -390.26509 0 Loop time of 0.999745 on 1 procs for 1254 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264796177 -390.265087607 -390.265087607 Force two-norm initial, final = 0.242498 6.84855e-11 Force max component initial, final = 0.186714 4.34127e-11 Final line search alpha, max atom move = 1 4.34127e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78871 | 0.78871 | 0.78871 | 0.0 | 78.89 Neigh | 0.032277 | 0.032277 | 0.032277 | 0.0 | 3.23 Comm | 0.044834 | 0.044834 | 0.044834 | 0.0 | 4.48 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.12 Other | | 0.1325 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14386 ave 14386 max 14386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14386 Ave neighs/atom = 124.017 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32690 -390.26938 -390.26938 -158.24613 -135.56169 -140.13217 -199.04452 -390.26938 0 32700 -390.26994 -390.26994 -72.331341 -14.057895 -156.16659 -46.769539 -390.26994 0 32800 -390.27015 -390.27015 -7.7068277 -24.763244 -2.078887 3.721648 -390.27015 0 32900 -390.27017 -390.27017 1.3363946 -2.8547765 2.5379769 4.3259833 -390.27017 0 33000 -390.27018 -390.27018 3.9534608 8.3265177 3.1417395 0.3921251 -390.27018 0 33100 -390.27018 -390.27018 -0.11282129 0.59668392 -0.33956622 -0.59558158 -390.27018 0 33200 -390.27018 -390.27018 -0.8238901 -1.365215 -1.0513861 -0.055069112 -390.27018 0 33300 -390.27018 -390.27018 -0.03617031 0.034397728 -0.29844056 0.1555319 -390.27018 0 33400 -390.27018 -390.27018 1.6351022 1.9955942 0.60409227 2.3056201 -390.27018 0 33500 -390.27018 -390.27018 0.0020078478 -0.0013774178 0.0031766281 0.0042243332 -390.27018 0 33600 -390.27018 -390.27018 0.012831914 -0.0053967092 0.022523603 0.02136885 -390.27018 0 33613 -390.27018 -390.27018 -0.0061721627 -0.011663687 -0.0065794923 -0.00027330832 -390.27018 0 Loop time of 1.06488 on 1 procs for 923 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269376137 -390.270183649 -390.270183649 Force two-norm initial, final = 0.346349 1.75882e-05 Force max component initial, final = 0.240606 1.40962e-05 Final line search alpha, max atom move = 1 1.40962e-05 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85717 | 0.85717 | 0.85717 | 0.0 | 80.49 Neigh | 0.060627 | 0.060627 | 0.060627 | 0.0 | 5.69 Comm | 0.0516 | 0.0516 | 0.0516 | 0.0 | 4.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.09 Other | | 0.09436 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 165 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33613 -390.27899 -390.27899 -152.72921 -99.947413 -129.25446 -228.98576 -390.27899 0 33700 -390.27995 -390.27995 6.6880286 12.599697 3.8753636 3.589025 -390.27995 0 33800 -390.27998 -390.27998 -25.383454 -41.037743 -22.431766 -12.680851 -390.27998 0 33900 -390.27999 -390.27999 22.316725 16.000409 27.331672 23.618092 -390.27999 0 34000 -390.27999 -390.27999 -1.9386502 -1.9224329 -2.38444 -1.5090777 -390.27999 0 34100 -390.27999 -390.27999 0.0039325483 0.0077504162 -0.057255956 0.061303185 -390.27999 0 34200 -390.27999 -390.27999 -0.15066198 -0.18959913 -0.19044878 -0.071938013 -390.27999 0 34300 -390.27999 -390.27999 0.0005435699 0.011380919 -0.017324139 0.0075739294 -390.27999 0 34400 -390.27999 -390.27999 -0.00012189545 -0.0010486403 -0.0016280402 0.0023109941 -390.27999 0 34500 -390.27999 -390.27999 -0.00099106547 -0.00076215357 -0.0034535436 0.0012425008 -390.27999 0 34586 -390.27999 -390.27999 -0.00034830538 -0.0014747141 0.001901001 -0.001471203 -390.27999 0 Loop time of 0.835262 on 1 procs for 973 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278991534 -390.27999156 -390.27999156 Force two-norm initial, final = 0.352934 4.00255e-06 Force max component initial, final = 0.276731 2.29697e-06 Final line search alpha, max atom move = 1 2.29697e-06 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67233 | 0.67233 | 0.67233 | 0.0 | 80.49 Neigh | 0.055447 | 0.055447 | 0.055447 | 0.0 | 6.64 Comm | 0.027015 | 0.027015 | 0.027015 | 0.0 | 3.23 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.12 Other | | 0.0793 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34586 -390.29239 -390.29239 -140.82489 -62.484361 -109.11069 -250.87961 -390.29239 0 34600 -390.2934 -390.2934 -37.832529 30.487646 6.4531147 -150.43835 -390.2934 0 34700 -390.2937 -390.2937 -45.602324 -35.98017 -52.841489 -47.985312 -390.2937 0 34800 -390.29375 -390.29375 -9.0329498 -8.8409711 -10.664106 -7.5937725 -390.29375 0 34900 -390.29376 -390.29376 1.9342476 0.25571319 3.4328384 2.1141911 -390.29376 0 35000 -390.29376 -390.29376 -2.7877749 0.76028445 -5.7371292 -3.3864799 -390.29376 0 35100 -390.29376 -390.29376 0.010932886 0.9877043 -0.67325292 -0.28165272 -390.29376 0 35200 -390.29376 -390.29376 0.28890062 0.30448584 0.12420714 0.43800889 -390.29376 0 35300 -390.29376 -390.29376 -0.07281743 -0.0043508243 -0.24911331 0.035011847 -390.29376 0 35400 -390.29376 -390.29376 0.05901882 0.049094397 0.067633646 0.060328418 -390.29376 0 35486 -390.29376 -390.29376 0.003947806 0.0080290195 -0.00027707599 0.0040914746 -390.29376 0 Loop time of 0.579828 on 1 procs for 900 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292388862 -390.293759021 -390.293759021 Force two-norm initial, final = 0.356249 1.67186e-05 Force max component initial, final = 0.303118 9.69789e-06 Final line search alpha, max atom move = 1 9.69789e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48109 | 0.48109 | 0.48109 | 0.0 | 82.97 Neigh | 0.016998 | 0.016998 | 0.016998 | 0.0 | 2.93 Comm | 0.019761 | 0.019761 | 0.019761 | 0.0 | 3.41 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.14 Other | | 0.06105 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35486 -390.30919 -390.30919 -131.54818 -33.103444 -91.418327 -270.12275 -390.30919 0 35500 -390.31033 -390.31033 53.913498 133.90519 -75.134632 102.96994 -390.31033 0 35600 -390.31084 -390.31084 -4.4369349 -11.53038 1.9192562 -3.6996803 -390.31084 0 35700 -390.31088 -390.31088 0.36930569 4.812411 -4.9586759 1.254182 -390.31088 0 35800 -390.3109 -390.3109 0.24128766 -1.1443085 2.0489979 -0.18082642 -390.3109 0 35900 -390.3109 -390.3109 2.0786983 1.4260552 3.3205575 1.4894823 -390.3109 0 36000 -390.3109 -390.3109 -0.006372304 -0.1923995 0.22721009 -0.053927499 -390.3109 0 36100 -390.3109 -390.3109 -0.20501539 0.014396635 -0.45127072 -0.17817207 -390.3109 0 36200 -390.3109 -390.3109 -0.033664721 -0.11954176 0.003715766 0.014831835 -390.3109 0 36300 -390.3109 -390.3109 0.0004220574 0.0068040867 -0.0033335679 -0.0022043466 -390.3109 0 36355 -390.3109 -390.3109 0.0094967855 0.0085539885 -0.0051419897 0.025078358 -390.3109 0 Loop time of 0.694134 on 1 procs for 869 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309189797 -390.31090279 -390.31090279 Force two-norm initial, final = 0.368066 3.34082e-05 Force max component initial, final = 0.326276 3.02922e-05 Final line search alpha, max atom move = 1 3.02922e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58733 | 0.58733 | 0.58733 | 0.0 | 84.61 Neigh | 0.010402 | 0.010402 | 0.010402 | 0.0 | 1.50 Comm | 0.018282 | 0.018282 | 0.018282 | 0.0 | 2.63 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.11 Other | | 0.07722 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36355 -390.32864 -390.32864 -128.61449 -16.186684 -85.484891 -284.17188 -390.32864 0 36400 -390.33054 -390.33054 32.063112 102.82839 -31.151879 24.512826 -390.33054 0 36500 -390.33067 -390.33067 1.0269374 5.5965359 -5.4190363 2.9033126 -390.33067 0 36600 -390.33069 -390.33069 -3.7399657 -9.6516941 4.3557559 -5.923959 -390.33069 0 36700 -390.3307 -390.3307 15.603465 16.382933 17.974397 12.453064 -390.3307 0 36800 -390.3307 -390.3307 0.66298301 0.22680686 1.4822001 0.27994206 -390.3307 0 36900 -390.3307 -390.3307 6.9700126 11.380426 5.5486989 3.9809129 -390.3307 0 37000 -390.33071 -390.33071 0.2366983 0.72094597 -0.36568267 0.3548316 -390.33071 0 37100 -390.33071 -390.33071 0.01414573 -0.02197229 0.025864057 0.038545423 -390.33071 0 37200 -390.33071 -390.33071 -0.0074101493 -0.00033881282 0.0071090383 -0.029000673 -390.33071 0 37300 -390.33071 -390.33071 -0.0077846515 -0.014886749 -0.007505939 -0.00096126668 -390.33071 0 37400 -390.33071 -390.33071 -0.0034809929 0.0010598783 -0.0049221145 -0.0065807425 -390.33071 0 37500 -390.33071 -390.33071 -0.00020747802 -0.0004952211 -0.00024737356 0.00012016058 -390.33071 0 37584 -390.33071 -390.33071 -2.3007129e-06 -1.2079512e-05 -1.6495846e-05 2.1673219e-05 -390.33071 0 Loop time of 1.03708 on 1 procs for 1229 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.328639305 -390.33070542 -390.33070542 Force two-norm initial, final = 0.382934 4.34371e-08 Force max component initial, final = 0.343154 2.61731e-08 Final line search alpha, max atom move = 1 2.61731e-08 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8628 | 0.8628 | 0.8628 | 0.0 | 83.19 Neigh | 0.0284 | 0.0284 | 0.0284 | 0.0 | 2.74 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 2.70 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.11 Other | | 0.1165 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37584 -390.34981 -390.34981 -168.02784 -28.77168 -77.243875 -398.06798 -390.34981 0 37600 -390.35201 -390.35201 97.130895 71.066281 325.95205 -105.62564 -390.35201 0 37700 -390.35282 -390.35282 -20.646235 -20.634053 -12.416355 -28.888298 -390.35282 0 37800 -390.35293 -390.35293 -1.7455236 3.6507202 -12.653546 3.7662548 -390.35293 0 37900 -390.35295 -390.35295 -1.5199809 -2.2960724 -0.32429419 -1.9395761 -390.35295 0 38000 -390.35298 -390.35298 -1.0892717 -2.138901 0.2198461 -1.3487602 -390.35298 0 38100 -390.35298 -390.35298 -0.074065594 0.19324897 -0.81021424 0.39476849 -390.35298 0 38200 -390.35298 -390.35298 0.10274901 -0.081470776 0.058652063 0.33106575 -390.35298 0 38300 -390.35298 -390.35298 -0.10001928 -0.017875698 -0.10220963 -0.17997251 -390.35298 0 38400 -390.35298 -390.35298 -0.002453461 -0.00026929515 -0.003449059 -0.0036420289 -390.35298 0 38500 -390.35298 -390.35298 -0.0017384045 0.00064901843 -0.0051754291 -0.00068880293 -390.35298 0 38600 -390.35298 -390.35298 -0.0029966645 -0.0034287793 -0.0050706191 -0.00049059512 -390.35298 0 38700 -390.35298 -390.35298 -0.00046837108 -0.00029388859 -0.0011306128 1.9388098e-05 -390.35298 0 38800 -390.35298 -390.35298 -2.4751206e-07 -3.5460127e-06 1.92238e-06 8.8109652e-07 -390.35298 0 38870 -390.35298 -390.35298 6.2728449e-08 1.2816845e-06 -1.8218995e-06 7.2840029e-07 -390.35298 0 Loop time of 1.08111 on 1 procs for 1286 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349809894 -390.352982739 -390.352982739 Force two-norm initial, final = 0.513938 2.83916e-09 Force max component initial, final = 0.480565 2.19851e-09 Final line search alpha, max atom move = 1 2.19851e-09 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87068 | 0.87068 | 0.87068 | 0.0 | 80.54 Neigh | 0.053125 | 0.053125 | 0.053125 | 0.0 | 4.91 Comm | 0.065454 | 0.065454 | 0.065454 | 0.0 | 6.05 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.11 Other | | 0.0904 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38870 -390.37604 -390.37604 -273.52175 -79.804594 -65.102373 -675.65827 -390.37604 0 38900 -390.38103 -390.38103 12.655283 57.611136 -79.287316 59.64203 -390.38103 0 39000 -390.38179 -390.38179 21.363845 31.318661 17.180939 15.591936 -390.38179 0 39100 -390.38185 -390.38185 -23.110751 -19.32092 -39.985243 -10.026091 -390.38185 0 39200 -390.38189 -390.38189 4.0848515 2.2439267 8.4865881 1.5240398 -390.38189 0 39300 -390.3819 -390.3819 0.31137904 0.99582661 0.064868731 -0.12655821 -390.3819 0 39400 -390.3819 -390.3819 0.65883505 -0.047738623 1.6272984 0.39694536 -390.3819 0 39500 -390.3819 -390.3819 0.97445139 0.65589634 1.0967353 1.1707226 -390.3819 0 39600 -390.3819 -390.3819 -0.38012505 -0.09229286 -0.67253269 -0.3755496 -390.3819 0 39700 -390.3819 -390.3819 0.48635287 0.46930804 0.65523647 0.33451412 -390.3819 0 39800 -390.3819 -390.3819 0.026279109 0.11342543 -0.11624856 0.081660461 -390.3819 0 39900 -390.3819 -390.3819 -0.01271013 -0.023192943 0.021967159 -0.036904604 -390.3819 0 40000 -390.3819 -390.3819 0.0023039864 0.0112225 -0.0024594335 -0.001851107 -390.3819 0 40100 -390.3819 -390.3819 0.00037786784 0.00025669466 0.00013934813 0.00073756073 -390.3819 0 40200 -390.3819 -390.3819 7.867087e-05 0.00011413225 0.00014321723 -2.1336869e-05 -390.3819 0 40300 -390.3819 -390.3819 1.4704672e-07 2.7538943e-07 2.2497345e-07 -5.9222716e-08 -390.3819 0 40400 -390.3819 -390.3819 7.9652256e-09 -2.5531401e-08 7.5480774e-10 4.867227e-08 -390.3819 0 40500 -390.3819 -390.3819 6.9308734e-09 -1.1908617e-09 1.6268765e-08 5.7147173e-09 -390.3819 0 40525 -390.3819 -390.3819 -4.8155049e-09 -8.6875559e-09 -1.6840957e-09 -4.0748629e-09 -390.3819 0 Loop time of 1.51871 on 1 procs for 1655 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.376044773 -390.381899391 -390.381899391 Force two-norm initial, final = 0.845196 1.1994e-11 Force max component initial, final = 0.815333 1.04756e-11 Final line search alpha, max atom move = 1 1.04756e-11 Iterations, force evaluations = 1655 3310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 82.20 Neigh | 0.059398 | 0.059398 | 0.059398 | 0.0 | 3.91 Comm | 0.057035 | 0.057035 | 0.057035 | 0.0 | 3.76 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.02 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.10 Other | | 0.1521 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14475 ave 14475 max 14475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14475 Ave neighs/atom = 124.784 Neighbor list builds = 172 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40525 -390.4139 -390.4139 -408.19241 -270.788 -156.87318 -796.91604 -390.4139 0 40600 -390.42234 -390.42234 22.918464 6.6452056 24.774328 37.335859 -390.42234 0 40700 -390.42256 -390.42256 -13.473076 -16.334284 -5.3537503 -18.731194 -390.42256 0 40800 -390.42268 -390.42268 -0.65327365 0.24996251 -1.9297352 -0.28004825 -390.42268 0 40900 -390.42268 -390.42268 -0.66860711 -0.3084211 -1.2875665 -0.40983371 -390.42268 0 41000 -390.42268 -390.42268 0.07386381 0.073354528 0.031992323 0.11624458 -390.42268 0 41100 -390.42268 -390.42268 -0.074005478 -0.053154418 0.02925896 -0.19812098 -390.42268 0 41200 -390.42268 -390.42268 0.093732483 0.32857803 -0.0050236681 -0.042356912 -390.42268 0 41300 -390.42268 -390.42268 -0.08385957 0.062285244 -0.0346574 -0.27920655 -390.42268 0 41345 -390.42268 -390.42268 -0.0083613857 -0.0096016172 -0.0067201258 -0.008762414 -390.42268 0 Loop time of 0.743817 on 1 procs for 820 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413899076 -390.422684722 -390.422684722 Force two-norm initial, final = 1.0579 2.059e-05 Force max component initial, final = 0.96117 1.15714e-05 Final line search alpha, max atom move = 1 1.15714e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52654 | 0.52654 | 0.52654 | 0.0 | 70.79 Neigh | 0.11985 | 0.11985 | 0.11985 | 0.0 | 16.11 Comm | 0.033399 | 0.033399 | 0.033399 | 0.0 | 4.49 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.10 Other | | 0.06309 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 230 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41345 -390.46655 -390.46655 -377.82927 -216.77387 -132.614 -784.09995 -390.46655 0 41400 -390.47468 -390.47468 -49.309442 3.1640557 -55.442594 -95.649788 -390.47468 0 41500 -390.47487 -390.47487 3.0069454 -1.8890996 5.0509368 5.8589989 -390.47487 0 41600 -390.47491 -390.47491 0.80317328 0.64251389 0.87722028 0.88978568 -390.47491 0 41700 -390.47491 -390.47491 1.7707492 1.9870583 1.5450815 1.7801079 -390.47491 0 41800 -390.47491 -390.47491 0.032222158 0.027875611 -0.002613404 0.071404267 -390.47491 0 41900 -390.47491 -390.47491 -0.29073347 -0.29752675 -0.1980919 -0.37658175 -390.47491 0 42000 -390.47491 -390.47491 0.0046892105 0.0029960153 0.008156855 0.0029147612 -390.47491 0 42100 -390.47491 -390.47491 0.019748634 0.026811302 0.0010326859 0.031401914 -390.47491 0 42200 -390.47491 -390.47491 6.5629802e-05 4.2373332e-05 5.4954368e-05 9.9561706e-05 -390.47491 0 42244 -390.47491 -390.47491 -0.00015496833 -8.3165465e-05 -0.00036573343 -1.6006076e-05 -390.47491 0 Loop time of 0.672351 on 1 procs for 899 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466554965 -390.474911675 -390.474911675 Force two-norm initial, final = 1.02134 4.7663e-07 Force max component initial, final = 0.94504 4.40504e-07 Final line search alpha, max atom move = 1 4.40504e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5088 | 0.5088 | 0.5088 | 0.0 | 75.68 Neigh | 0.061016 | 0.061016 | 0.061016 | 0.0 | 9.07 Comm | 0.02277 | 0.02277 | 0.02277 | 0.0 | 3.39 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.13 Other | | 0.07872 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42244 -390.52457 -390.52457 -337.43065 -176.39362 -98.232301 -737.66604 -390.52457 0 42300 -390.53192 -390.53192 6.8857026 13.42429 -4.0285174 11.261335 -390.53192 0 42400 -390.53223 -390.53223 3.2800816 1.5021355 3.8539513 4.4841581 -390.53223 0 42500 -390.53224 -390.53224 0.53465104 0.61801847 0.40451265 0.581422 -390.53224 0 42600 -390.53224 -390.53224 -0.15112607 0.30846347 -0.95583074 0.19398905 -390.53224 0 42700 -390.53224 -390.53224 0.059548486 0.028290982 0.043927672 0.1064268 -390.53224 0 42800 -390.53224 -390.53224 0.0693444 0.1738243 0.037961137 -0.0037522365 -390.53224 0 42900 -390.53224 -390.53224 0.083149815 0.12296213 0.12673864 -0.00025132337 -390.53224 0 43000 -390.53224 -390.53224 0.016852899 0.01312765 0.014067298 0.023363749 -390.53224 0 43100 -390.53224 -390.53224 -0.027786974 -0.022528221 -0.029785487 -0.031047215 -390.53224 0 43200 -390.53224 -390.53224 0.00010893925 0.0013526456 -0.00014493283 -0.00088089504 -390.53224 0 43300 -390.53224 -390.53224 -4.4438761e-07 -3.0230098e-06 1.2568945e-05 -1.0879098e-05 -390.53224 0 43400 -390.53224 -390.53224 -2.7697453e-06 -3.0127422e-06 -2.9092073e-06 -2.3872863e-06 -390.53224 0 43500 -390.53224 -390.53224 3.500237e-08 3.7002651e-08 3.7171523e-08 3.0832934e-08 -390.53224 0 43580 -390.53224 -390.53224 7.1479323e-09 1.238351e-08 5.0439156e-09 4.0163717e-09 -390.53224 0 Loop time of 1.0679 on 1 procs for 1336 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524566338 -390.532242898 -390.532242898 Force two-norm initial, final = 0.950416 1.7426e-11 Force max component initial, final = 0.888543 1.49053e-11 Final line search alpha, max atom move = 1 1.49053e-11 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87928 | 0.87928 | 0.87928 | 0.0 | 82.34 Neigh | 0.045742 | 0.045742 | 0.045742 | 0.0 | 4.28 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 3.31 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.12 Other | | 0.106 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43580 -390.58128 -390.58128 -279.27797 -149.8209 -60.35085 -627.66215 -390.58128 0 43600 -390.58627 -390.58627 -5.5095119 -2.7555538 -5.3422755 -8.4307063 -390.58627 0 43700 -390.5869 -390.5869 -7.180247 -12.389799 -7.5752457 -1.5756963 -390.5869 0 43800 -390.58696 -390.58696 2.0379147 1.9235416 2.0425466 2.1476559 -390.58696 0 43900 -390.58696 -390.58696 -1.3501853 -1.7291982 -1.488139 -0.83321888 -390.58696 0 44000 -390.58696 -390.58696 0.41946395 0.024275797 0.82719444 0.40692162 -390.58696 0 44100 -390.58696 -390.58696 -0.017811664 -0.12433053 0.10269433 -0.031798788 -390.58696 0 44200 -390.58696 -390.58696 0.018789335 0.0088008225 0.033046383 0.014520801 -390.58696 0 44300 -390.58696 -390.58696 0.0021858777 -0.0013647686 0.0061316567 0.001790745 -390.58696 0 44397 -390.58696 -390.58696 -0.0010458333 -0.001044602 -0.001282557 -0.00081034073 -390.58696 0 Loop time of 0.642498 on 1 procs for 817 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.581282514 -390.586959437 -390.586959437 Force two-norm initial, final = 0.806648 2.23757e-06 Force max component initial, final = 0.755642 1.54319e-06 Final line search alpha, max atom move = 1 1.54319e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48883 | 0.48883 | 0.48883 | 0.0 | 76.08 Neigh | 0.058175 | 0.058175 | 0.058175 | 0.0 | 9.05 Comm | 0.037822 | 0.037822 | 0.037822 | 0.0 | 5.89 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.12 Other | | 0.05672 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44397 -390.62777 -390.62777 -212.87841 -133.93312 -16.624778 -488.07735 -390.62777 0 44400 -390.62858 -390.62858 -594.16732 -340.76188 -616.02772 -825.71235 -390.62858 0 44500 -390.63123 -390.63123 -3.1946959 -1.5918468 -3.8406091 -4.1516319 -390.63123 0 44600 -390.6313 -390.6313 -1.2572013 -2.1813614 -2.1862245 0.59598194 -390.6313 0 44700 -390.6313 -390.6313 0.15199789 -0.30802057 0.30015753 0.4638567 -390.6313 0 44800 -390.6313 -390.6313 -0.17904093 -0.41709515 -0.22349518 0.10346754 -390.6313 0 44900 -390.6313 -390.6313 0.022185646 0.15851001 -0.28558807 0.193635 -390.6313 0 45000 -390.6313 -390.6313 -0.0056541851 0.0001561974 0.0005498431 -0.017668596 -390.6313 0 45100 -390.6313 -390.6313 0.0091239965 0.0098117932 0.014257041 0.0033031556 -390.6313 0 45200 -390.6313 -390.6313 -3.894848e-05 -4.1703225e-05 -2.8499144e-05 -4.6643072e-05 -390.6313 0 45300 -390.6313 -390.6313 2.7006564e-07 9.8513978e-09 4.4500408e-07 3.5534144e-07 -390.6313 0 45384 -390.6313 -390.6313 -8.3383597e-09 -3.5769524e-09 -7.3525731e-09 -1.4085554e-08 -390.6313 0 Loop time of 0.977365 on 1 procs for 987 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.627772808 -390.631298872 -390.631298872 Force two-norm initial, final = 0.631032 2.64925e-11 Force max component initial, final = 0.587353 1.6955e-11 Final line search alpha, max atom move = 1 1.6955e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76682 | 0.76682 | 0.76682 | 0.0 | 78.46 Neigh | 0.056218 | 0.056218 | 0.056218 | 0.0 | 5.75 Comm | 0.05591 | 0.05591 | 0.05591 | 0.0 | 5.72 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.10 Other | | 0.09728 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 166 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45384 -390.65759 -390.65759 -127.5412 -116.32302 26.40703 -292.70762 -390.65759 0 45400 -390.65867 -390.65867 99.857029 83.021261 112.19533 104.3545 -390.65867 0 45500 -390.65882 -390.65882 -0.70656324 -1.1109147 -1.0629262 0.054151235 -390.65882 0 45600 -390.65884 -390.65884 3.4657822 4.3135314 3.1697231 2.9140922 -390.65884 0 45700 -390.65884 -390.65884 -0.038219436 -0.026982947 -0.069961995 -0.017713366 -390.65884 0 45800 -390.65884 -390.65884 0.059642629 0.058580786 0.061716155 0.058630945 -390.65884 0 45900 -390.65884 -390.65884 -0.046639111 -0.030883455 -0.059477494 -0.049556385 -390.65884 0 46000 -390.65884 -390.65884 -0.0075812344 -0.012277989 0.004484071 -0.014949785 -390.65884 0 46100 -390.65884 -390.65884 -0.034920962 -0.047384164 -0.0069452027 -0.050433519 -390.65884 0 46200 -390.65884 -390.65884 -1.3687457e-05 -8.6428999e-05 -4.6773505e-06 5.0043978e-05 -390.65884 0 46300 -390.65884 -390.65884 -1.1949439e-05 -1.862352e-05 -1.1293329e-05 -5.931469e-06 -390.65884 0 46309 -390.65884 -390.65884 9.3496344e-06 1.2885537e-05 9.0542828e-06 6.1090833e-06 -390.65884 0 Loop time of 1.14326 on 1 procs for 925 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.657591431 -390.658835617 -390.658835617 Force two-norm initial, final = 0.393174 2.0531e-08 Force max component initial, final = 0.35213 1.54993e-08 Final line search alpha, max atom move = 1 1.54993e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94692 | 0.94692 | 0.94692 | 0.0 | 82.83 Neigh | 0.036277 | 0.036277 | 0.036277 | 0.0 | 3.17 Comm | 0.057233 | 0.057233 | 0.057233 | 0.0 | 5.01 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.08 Other | | 0.1017 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 125.716 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46309 -390.66705 -390.66705 -38.402404 -92.744818 64.845888 -87.308282 -390.66705 0 46400 -390.66716 -390.66716 -1.5217272 -5.4374724 2.4594747 -1.5871839 -390.66716 0 46500 -390.66716 -390.66716 -0.34168427 -0.21909706 -0.19087557 -0.61508019 -390.66716 0 46600 -390.66716 -390.66716 0.023748809 -0.0015453732 0.003545249 0.069246552 -390.66716 0 46700 -390.66716 -390.66716 0.0010436761 0.0035181689 9.2420921e-05 -0.00047956139 -390.66716 0 46800 -390.66716 -390.66716 -7.4103648e-05 -0.00010002079 -1.587407e-05 -0.00010641608 -390.66716 0 46822 -390.66716 -390.66716 -0.00050359239 -0.00049676792 -0.00067501038 -0.00033899887 -390.66716 0 Loop time of 0.394437 on 1 procs for 513 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.66704936 -390.667156443 -390.667156443 Force two-norm initial, final = 0.174466 1.11349e-06 Force max component initial, final = 0.111553 8.11719e-07 Final line search alpha, max atom move = 1 8.11719e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31864 | 0.31864 | 0.31864 | 0.0 | 80.78 Neigh | 0.017258 | 0.017258 | 0.017258 | 0.0 | 4.38 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 3.54 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.14 Other | | 0.0439 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46822 -390.66423 -390.66423 14.146335 3.4857236 6.4308118 32.52247 -390.66423 0 46900 -390.66424 -390.66424 0.1764305 0.48704434 0.43939878 -0.39715162 -390.66424 0 47000 -390.66424 -390.66424 0.039547998 0.039098145 0.073562913 0.0059829375 -390.66424 0 47100 -390.66424 -390.66424 0.039055653 0.065508807 0.022201818 0.029456335 -390.66424 0 47200 -390.66424 -390.66424 -0.17543643 -0.19417543 -0.18217797 -0.14995589 -390.66424 0 47300 -390.66424 -390.66424 -0.0033538772 -0.0084281994 0.00013086882 -0.0017643009 -390.66424 0 47400 -390.66424 -390.66424 -0.0041717765 -0.0081349637 -0.0038271275 -0.00055323823 -390.66424 0 47420 -390.66424 -390.66424 -0.0014609614 -0.0024659842 -0.0037534416 0.0018365417 -390.66424 0 Loop time of 0.41288 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.66422629 -390.664239497 -390.664239497 Force two-norm initial, final = 0.0416183 8.33657e-06 Force max component initial, final = 0.0391162 4.51453e-06 Final line search alpha, max atom move = 1 4.51453e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34292 | 0.34292 | 0.34292 | 0.0 | 83.06 Neigh | 0.0084276 | 0.0084276 | 0.0084276 | 0.0 | 2.04 Comm | 0.014216 | 0.014216 | 0.014216 | 0.0 | 3.44 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.14 Other | | 0.0466 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47420 -390.65489 -390.65489 47.946812 -52.70226 90.527381 106.01531 -390.65489 0 47500 -390.65503 -390.65503 -0.95188503 -1.2570493 -0.49813005 -1.1004757 -390.65503 0 47600 -390.65503 -390.65503 0.42562961 0.76336251 0.53260941 -0.019083102 -390.65503 0 47700 -390.65503 -390.65503 0.047231213 0.025784385 0.022061636 0.093847618 -390.65503 0 47800 -390.65503 -390.65503 0.0038647648 0.0016600059 0.0030939497 0.0068403389 -390.65503 0 47900 -390.65503 -390.65503 0.0020146505 0.0015879513 0.0023266485 0.0021293518 -390.65503 0 48000 -390.65503 -390.65503 0.0013755392 0.001934611 0.0010593651 0.0011326415 -390.65503 0 48026 -390.65503 -390.65503 0.00082599266 0.0018490189 0.00024032437 0.00038863474 -390.65503 0 Loop time of 0.416721 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.654888382 -390.655027643 -390.655027643 Force two-norm initial, final = 0.182858 2.33578e-06 Force max component initial, final = 0.127511 2.22438e-06 Final line search alpha, max atom move = 1 2.22438e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33348 | 0.33348 | 0.33348 | 0.0 | 80.03 Neigh | 0.022615 | 0.022615 | 0.022615 | 0.0 | 5.43 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 3.62 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.14 Other | | 0.04486 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48026 -390.63352 -390.63352 112.77556 -4.9301673 103.56996 239.6869 -390.63352 0 48100 -390.63424 -390.63424 -5.8312605 -6.0549911 -12.422294 0.98350397 -390.63424 0 48200 -390.63426 -390.63426 -0.47956035 -0.19779479 -0.48072276 -0.76016351 -390.63426 0 48300 -390.63426 -390.63426 -0.40665994 -0.22094109 -1.3271814 0.32814263 -390.63426 0 48400 -390.63426 -390.63426 -0.073890737 -0.085556043 -0.21714693 0.081030762 -390.63426 0 48500 -390.63426 -390.63426 0.0067680828 0.0015419947 0.010430506 0.0083317476 -390.63426 0 48600 -390.63426 -390.63426 0.0013561341 0.0025283057 0.001293862 0.00024623448 -390.63426 0 48633 -390.63426 -390.63426 -0.002376456 0.00045328311 -0.0022087423 -0.0053739087 -390.63426 0 Loop time of 0.407537 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.633523448 -390.634263574 -390.634263574 Force two-norm initial, final = 0.324366 7.18252e-06 Force max component initial, final = 0.288299 6.46312e-06 Final line search alpha, max atom move = 1 6.46312e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32773 | 0.32773 | 0.32773 | 0.0 | 80.42 Neigh | 0.021658 | 0.021658 | 0.021658 | 0.0 | 5.31 Comm | 0.014496 | 0.014496 | 0.014496 | 0.0 | 3.56 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.14 Other | | 0.04297 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48633 -390.60668 -390.60668 159.79914 51.194122 105.10251 323.10079 -390.60668 0 48700 -390.60786 -390.60786 3.7932183 3.8569343 0.84240772 6.6803129 -390.60786 0 48800 -390.6079 -390.6079 -1.7151852 -1.6095015 -1.9604026 -1.5756515 -390.6079 0 48900 -390.6079 -390.6079 0.50574747 0.48992914 0.67293136 0.3543819 -390.6079 0 49000 -390.6079 -390.6079 0.66164962 0.53145591 0.83520884 0.61828411 -390.6079 0 49100 -390.6079 -390.6079 0.063624521 0.078899616 0.064205683 0.047768263 -390.6079 0 49200 -390.6079 -390.6079 -0.0021604665 0.020120205 -0.028612815 0.0020112101 -390.6079 0 49300 -390.6079 -390.6079 0.0057371397 0.0042061212 0.0059525401 0.0070527578 -390.6079 0 49400 -390.6079 -390.6079 0.002428931 -0.00017916704 0.0052529199 0.00221304 -390.6079 0 49425 -390.6079 -390.6079 -0.0031101406 -0.0018185087 -0.0045305845 -0.0029813286 -390.6079 0 Loop time of 0.560393 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.606677069 -390.607900754 -390.607900754 Force two-norm initial, final = 0.426904 6.90593e-06 Force max component initial, final = 0.388687 5.45167e-06 Final line search alpha, max atom move = 1 5.45167e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44545 | 0.44545 | 0.44545 | 0.0 | 79.49 Neigh | 0.034231 | 0.034231 | 0.034231 | 0.0 | 6.11 Comm | 0.020236 | 0.020236 | 0.020236 | 0.0 | 3.61 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.14 Other | | 0.05957 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49425 -390.5796 -390.5796 184.92764 115.06331 94.359364 345.36023 -390.5796 0 49500 -390.58107 -390.58107 4.1753249 6.8801289 -2.4032689 8.0491146 -390.58107 0 49600 -390.58111 -390.58111 2.0947453 2.8947288 2.9000008 0.48950641 -390.58111 0 49700 -390.58112 -390.58112 -0.4214411 -1.0131506 -0.70169833 0.45052564 -390.58112 0 49800 -390.58112 -390.58112 0.059081095 0.068127224 0.063349229 0.045766834 -390.58112 0 49900 -390.58112 -390.58112 0.35214047 -0.22451563 0.30295889 0.97797814 -390.58112 0 50000 -390.58112 -390.58112 0.024823539 -0.064962983 0.10125291 0.038180689 -390.58112 0 50100 -390.58112 -390.58112 0.0066171468 0.010602702 -0.0097599568 0.019008695 -390.58112 0 50160 -390.58112 -390.58112 -0.032569581 -0.028170716 -0.038553155 -0.030984873 -390.58112 0 Loop time of 0.524658 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.579600777 -390.581124625 -390.581124625 Force two-norm initial, final = 0.465606 7.05182e-05 Force max component initial, final = 0.415545 4.64081e-05 Final line search alpha, max atom move = 1 4.64081e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39927 | 0.39927 | 0.39927 | 0.0 | 76.10 Neigh | 0.052488 | 0.052488 | 0.052488 | 0.0 | 10.00 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 3.76 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.14 Other | | 0.05234 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 157 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50160 -390.55665 -390.55665 204.97384 185.16151 85.279863 344.48015 -390.55665 0 50200 -390.5578 -390.5578 -2.5655802 -1.0988325 -2.6822513 -3.9156569 -390.5578 0 50300 -390.55785 -390.55785 -3.5345694 2.9969448 -5.8009452 -7.799708 -390.55785 0 50400 -390.55786 -390.55786 -0.14135549 1.1151652 0.79959616 -2.3388278 -390.55786 0 50500 -390.55786 -390.55786 -0.020427943 0.0039027437 0.073502012 -0.13868858 -390.55786 0 50600 -390.55786 -390.55786 0.16286535 0.36907441 0.091567154 0.027954499 -390.55786 0 50700 -390.55786 -390.55786 -0.042262045 0.12269643 -0.099235554 -0.15024701 -390.55786 0 50800 -390.55786 -390.55786 -0.001114814 0.00043916015 0.0089622529 -0.012745855 -390.55786 0 50900 -390.55786 -390.55786 0.00083060739 0.0067592681 0.0068547277 -0.011122174 -390.55786 0 51000 -390.55786 -390.55786 -0.00014709039 0.0010129765 -0.00074391662 -0.00071033109 -390.55786 0 51100 -390.55786 -390.55786 0.00087383144 -0.00014161064 0.0019306053 0.0008324997 -390.55786 0 51200 -390.55786 -390.55786 4.1648184e-05 -0.00011032473 -0.00015774572 0.00039301501 -390.55786 0 51300 -390.55786 -390.55786 -2.1534992e-05 -1.7404027e-05 -1.8892292e-05 -2.8308658e-05 -390.55786 0 51400 -390.55786 -390.55786 9.0752043e-07 8.1545715e-07 1.0287263e-06 8.7837781e-07 -390.55786 0 51488 -390.55786 -390.55786 -9.9168842e-09 -9.1390126e-09 -8.7807142e-09 -1.1830926e-08 -390.55786 0 Loop time of 0.899343 on 1 procs for 1328 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.556649608 -390.557857964 -390.557857964 Force two-norm initial, final = 0.49298 2.11862e-11 Force max component initial, final = 0.41461 1.4239e-11 Final line search alpha, max atom move = 1 1.4239e-11 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71147 | 0.71147 | 0.71147 | 0.0 | 79.11 Neigh | 0.058172 | 0.058172 | 0.058172 | 0.0 | 6.47 Comm | 0.032453 | 0.032453 | 0.032453 | 0.0 | 3.61 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.13 Other | | 0.09585 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 172 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51488 -390.54006 -390.54006 220.74169 272.41867 70.789979 319.01643 -390.54006 0 51500 -390.54092 -390.54092 -77.731521 -106.10334 -61.398336 -65.692888 -390.54092 0 51600 -390.54129 -390.54129 -3.8491054 -4.7457052 -4.932806 -1.8688049 -390.54129 0 51700 -390.54133 -390.54133 0.30334563 0.44862347 0.23726488 0.22414852 -390.54133 0 51800 -390.54133 -390.54133 0.15542418 0.35524142 -0.16835874 0.27938986 -390.54133 0 51900 -390.54133 -390.54133 0.14467112 0.10911781 0.10708762 0.21780792 -390.54133 0 52000 -390.54133 -390.54133 0.44510885 1.4061178 0.93300925 -1.0038005 -390.54133 0 52100 -390.54133 -390.54133 0.19960359 0.081315515 0.20743448 0.31006079 -390.54133 0 52200 -390.54133 -390.54133 -0.010363916 -0.033095723 -0.005467775 0.0074717511 -390.54133 0 52300 -390.54133 -390.54133 0.0016188496 0.0090109368 0.0088491907 -0.013003579 -390.54133 0 52400 -390.54133 -390.54133 -0.0041563281 -0.0044292999 -0.0045112577 -0.0035284266 -390.54133 0 52500 -390.54133 -390.54133 -0.0028321175 -0.0034828081 -0.0037886085 -0.001224936 -390.54133 0 52588 -390.54133 -390.54133 -0.0066268625 -0.0021152123 -0.0067553376 -0.011010037 -390.54133 0 Loop time of 0.729002 on 1 procs for 1100 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540059929 -390.54133026 -390.54133026 Force two-norm initial, final = 0.520166 1.57953e-05 Force max component initial, final = 0.384056 1.32557e-05 Final line search alpha, max atom move = 1 1.32557e-05 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59228 | 0.59228 | 0.59228 | 0.0 | 81.25 Neigh | 0.033098 | 0.033098 | 0.033098 | 0.0 | 4.54 Comm | 0.025592 | 0.025592 | 0.025592 | 0.0 | 3.51 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.14 Other | | 0.0768 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52588 -390.53127 -390.53127 151.24941 148.75297 50.353949 254.64131 -390.53127 0 52600 -390.53164 -390.53164 -12.966982 77.814756 -52.354887 -64.360816 -390.53164 0 52700 -390.53185 -390.53185 2.6625055 3.7282365 2.2774751 1.9818048 -390.53185 0 52800 -390.53187 -390.53187 0.73080472 0.67854472 0.97849756 0.53537188 -390.53187 0 52900 -390.53187 -390.53187 -0.30781599 -0.29598965 -0.23809149 -0.38936682 -390.53187 0 53000 -390.53187 -390.53187 -0.30653177 -0.39072333 -0.24516779 -0.28370418 -390.53187 0 53100 -390.53187 -390.53187 0.00078539959 0.0026079145 0.0001130982 -0.00036481393 -390.53187 0 53200 -390.53187 -390.53187 -0.0043546139 -0.013299205 -0.0021938845 0.002429248 -390.53187 0 53260 -390.53187 -390.53187 -0.00096729225 -0.00058545345 -0.0017526455 -0.00056377781 -390.53187 0 Loop time of 0.43825 on 1 procs for 672 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531266322 -390.531870827 -390.531870827 Force two-norm initial, final = 0.365487 5.22266e-06 Force max component initial, final = 0.306653 2.11152e-06 Final line search alpha, max atom move = 1 2.11152e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33811 | 0.33811 | 0.33811 | 0.0 | 77.15 Neigh | 0.040144 | 0.040144 | 0.040144 | 0.0 | 9.16 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 3.73 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.13 Other | | 0.04298 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 117 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53260 -390.52258 -390.52258 63.077305 -0.69382086 22.185973 167.73976 -390.52258 0 53300 -390.52273 -390.52273 16.120389 -12.68903 31.217014 29.833183 -390.52273 0 53400 -390.52275 -390.52275 2.115877 1.78202 2.6208736 1.9447376 -390.52275 0 53500 -390.52275 -390.52275 0.97436351 0.82385481 0.75736607 1.3418697 -390.52275 0 53600 -390.52275 -390.52275 0.66548915 0.41814706 0.62245875 0.95586164 -390.52275 0 53700 -390.52275 -390.52275 0.07245946 -0.10508367 0.14864891 0.17381314 -390.52275 0 53800 -390.52275 -390.52275 0.083651335 0.0018077796 0.11468427 0.13446196 -390.52275 0 53809 -390.52275 -390.52275 -0.019619921 -0.020704685 -0.016209509 -0.02194557 -390.52275 0 Loop time of 0.35665 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522576061 -390.522754194 -390.522754194 Force two-norm initial, final = 0.20567 4.66627e-05 Force max component initial, final = 0.202046 2.64305e-05 Final line search alpha, max atom move = 1 2.64305e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27826 | 0.27826 | 0.27826 | 0.0 | 78.02 Neigh | 0.028816 | 0.028816 | 0.028816 | 0.0 | 8.08 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 3.67 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.03591 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53809 -390.51302 -390.51302 49.709356 4.0100726 11.99887 133.11913 -390.51302 0 53900 -390.51311 -390.51311 -3.0732283 -3.6973312 1.1536278 -6.6759815 -390.51311 0 54000 -390.51312 -390.51312 1.8885222 1.8409555 2.1075417 1.7170695 -390.51312 0 54100 -390.51313 -390.51313 0.74522437 0.20610311 0.84596206 1.1836079 -390.51313 0 54200 -390.51313 -390.51313 -0.14503957 0.046985333 -0.16993445 -0.31216959 -390.51313 0 54300 -390.51313 -390.51313 -0.025820972 -0.037004074 -0.041682314 0.0012234725 -390.51313 0 54400 -390.51313 -390.51313 -0.026990437 -0.024234537 -0.042381675 -0.0143551 -390.51313 0 54500 -390.51313 -390.51313 -0.0039111548 -0.0029903115 -0.0085762733 -0.00016687957 -390.51313 0 54600 -390.51313 -390.51313 0.00024657207 0.0001961341 0.00027926979 0.0002643123 -390.51313 0 54700 -390.51313 -390.51313 8.5337323e-06 2.3495764e-05 -4.5161563e-06 6.6215896e-06 -390.51313 0 54800 -390.51313 -390.51313 7.3664561e-08 -2.5473069e-07 7.9991908e-07 -3.2419471e-07 -390.51313 0 54900 -390.51313 -390.51313 -3.2633197e-07 -3.9764637e-07 -3.9085221e-07 -1.9049732e-07 -390.51313 0 54988 -390.51313 -390.51313 -9.9806029e-11 6.9205241e-09 5.5578637e-09 -1.2777806e-08 -390.51313 0 Loop time of 0.860792 on 1 procs for 1179 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513024718 -390.513125314 -390.513125314 Force two-norm initial, final = 0.161815 1.96538e-11 Force max component initial, final = 0.160357 1.5391e-11 Final line search alpha, max atom move = 1 1.5391e-11 Iterations, force evaluations = 1179 2357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69384 | 0.69384 | 0.69384 | 0.0 | 80.61 Neigh | 0.054342 | 0.054342 | 0.054342 | 0.0 | 6.31 Comm | 0.028636 | 0.028636 | 0.028636 | 0.0 | 3.33 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.13 Other | | 0.08267 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 146 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54988 -390.50302 -390.50302 14.635 -34.822771 -3.77261 82.50038 -390.50302 0 55000 -390.50307 -390.50307 15.381242 5.9046516 29.864376 10.374698 -390.50307 0 55100 -390.50309 -390.50309 -0.15842389 -0.26907051 0.094255972 -0.30045714 -390.50309 0 55200 -390.50309 -390.50309 -0.37278837 -0.34754858 -0.36843189 -0.40238462 -390.50309 0 55300 -390.50309 -390.50309 -0.088675752 -0.17635229 -0.27147863 0.18180367 -390.50309 0 55400 -390.50309 -390.50309 0.0030248112 0.01699506 -0.0021911591 -0.0057294671 -390.50309 0 55500 -390.50309 -390.50309 -0.00019139555 -0.001303394 0.0018146092 -0.0010854019 -390.50309 0 55600 -390.50309 -390.50309 8.3344003e-05 6.6743659e-05 9.9257183e-05 8.4031166e-05 -390.50309 0 55700 -390.50309 -390.50309 2.6095222e-07 3.0013295e-07 2.5375914e-07 2.2896456e-07 -390.50309 0 55800 -390.50309 -390.50309 9.1271112e-09 5.9697772e-09 3.5973018e-09 1.7814255e-08 -390.50309 0 55867 -390.50309 -390.50309 -8.4776059e-09 -6.6599707e-09 -8.7342424e-09 -1.0038605e-08 -390.50309 0 Loop time of 0.63251 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503022748 -390.503088089 -390.503088089 Force two-norm initial, final = 0.110334 1.87284e-11 Force max component initial, final = 0.0993887 1.20921e-11 Final line search alpha, max atom move = 1 1.20921e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52753 | 0.52753 | 0.52753 | 0.0 | 83.40 Neigh | 0.01341 | 0.01341 | 0.01341 | 0.0 | 2.12 Comm | 0.021207 | 0.021207 | 0.021207 | 0.0 | 3.35 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.14 Other | | 0.0693 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55867 -390.49745 -390.49745 -110.9735 -291.22757 -33.602318 -8.0906027 -390.49745 0 55900 -390.49781 -390.49781 6.5392538 5.2503635 8.095922 6.2714758 -390.49781 0 56000 -390.49782 -390.49782 0.34234769 0.82834233 -0.13748829 0.33618902 -390.49782 0 56100 -390.49782 -390.49782 -0.024379919 -0.013611489 -0.031991221 -0.027537047 -390.49782 0 56200 -390.49782 -390.49782 -0.0031995359 0.001088718 -0.0036773455 -0.0070099801 -390.49782 0 56300 -390.49782 -390.49782 0.0078266618 0.0084640501 0.00697281 0.0080431255 -390.49782 0 56302 -390.49782 -390.49782 -0.0025903757 -0.00045525319 -0.003777186 -0.003538688 -390.49782 0 Loop time of 0.298437 on 1 procs for 435 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497447472 -390.497816017 -390.497816017 Force two-norm initial, final = 0.357884 7.03672e-06 Force max component initial, final = 0.350853 4.54912e-06 Final line search alpha, max atom move = 1 4.54912e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24923 | 0.24923 | 0.24923 | 0.0 | 83.51 Neigh | 0.0066822 | 0.0066822 | 0.0066822 | 0.0 | 2.24 Comm | 0.010041 | 0.010041 | 0.010041 | 0.0 | 3.36 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.15 Other | | 0.03197 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56302 -390.49931 -390.49931 -83.898112 -208.15483 -36.219854 -7.3196545 -390.49931 0 56400 -390.49969 -390.49969 -0.82466876 -1.2301497 -0.27582673 -0.9680298 -390.49969 0 56500 -390.49969 -390.49969 0.15592572 0.067339229 0.44211981 -0.041681895 -390.49969 0 56600 -390.49969 -390.49969 0.016149642 0.026427133 0.01212171 0.0099000846 -390.49969 0 56700 -390.49969 -390.49969 0.027057546 0.0315979 0.029269892 0.020304845 -390.49969 0 56800 -390.49969 -390.49969 0.003347882 -0.0020849499 0.011317927 0.00081066923 -390.49969 0 56900 -390.49969 -390.49969 -0.0047281723 -0.0032171529 -0.0046895068 -0.0062778572 -390.49969 0 57000 -390.49969 -390.49969 -0.00045557064 0.00086492538 -0.0004726841 -0.0017589532 -390.49969 0 57019 -390.49969 -390.49969 0.00045933233 0.00043946988 0.00047849514 0.00046003197 -390.49969 0 Loop time of 0.521967 on 1 procs for 717 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499305306 -390.499693014 -390.499693014 Force two-norm initial, final = 0.262755 1.21392e-06 Force max component initial, final = 0.250727 5.76217e-07 Final line search alpha, max atom move = 1 5.76217e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43134 | 0.43134 | 0.43134 | 0.0 | 82.64 Neigh | 0.01528 | 0.01528 | 0.01528 | 0.0 | 2.93 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 3.42 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.15 Other | | 0.05662 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57019 -390.50602 -390.50602 -48.931784 -126.98949 -36.071568 16.265703 -390.50602 0 57100 -390.5064 -390.5064 0.11821124 -0.53950811 0.93890395 -0.044762126 -390.5064 0 57200 -390.5064 -390.5064 -0.012713567 -0.044314602 -0.016339437 0.022513338 -390.5064 0 57300 -390.5064 -390.5064 0.005226684 0.0048423108 0.011156285 -0.00031854402 -390.5064 0 57400 -390.5064 -390.5064 8.9821089e-05 -0.0010148411 0.0016269264 -0.00034262208 -390.5064 0 57422 -390.5064 -390.5064 0.00021443162 -0.00061079415 0.00041970124 0.00083438777 -390.5064 0 Loop time of 0.284356 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506016353 -390.506396283 -390.506396283 Force two-norm initial, final = 0.172804 1.43245e-06 Force max component initial, final = 0.152939 1.0047e-06 Final line search alpha, max atom move = 1 1.0047e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23861 | 0.23861 | 0.23861 | 0.0 | 83.91 Neigh | 0.0044236 | 0.0044236 | 0.0044236 | 0.0 | 1.56 Comm | 0.0095937 | 0.0095937 | 0.0095937 | 0.0 | 3.37 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.14 Other | | 0.03124 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57422 -390.5152 -390.5152 -12.282265 -54.136177 -34.8154 52.104781 -390.5152 0 57500 -390.51549 -390.51549 0.13426788 0.34497648 0.052584644 0.0052425148 -390.51549 0 57600 -390.51549 -390.51549 0.022460945 -0.019287026 0.034519928 0.052149932 -390.51549 0 57700 -390.51549 -390.51549 -0.028079487 6.731862e-05 -0.019616942 -0.064688836 -390.51549 0 57800 -390.51549 -390.51549 -0.0098263351 -0.010293233 -0.014425419 -0.0047603541 -390.51549 0 57900 -390.51549 -390.51549 7.3983747e-05 -0.00011987599 0.00054109151 -0.00019926428 -390.51549 0 58000 -390.51549 -390.51549 0.00032528158 0.00027207121 0.00018868195 0.00051509159 -390.51549 0 58100 -390.51549 -390.51549 1.968362e-06 7.9347764e-06 1.8780786e-06 -3.9077689e-06 -390.51549 0 58200 -390.51549 -390.51549 -6.7827331e-07 -5.6231691e-07 -1.1473052e-06 -3.2519783e-07 -390.51549 0 58300 -390.51549 -390.51549 -1.7975723e-08 -5.9259957e-08 -1.7322461e-09 7.065034e-09 -390.51549 0 58394 -390.51549 -390.51549 2.154797e-09 3.8174932e-09 2.3935657e-09 2.5333204e-10 -390.51549 0 Loop time of 0.726452 on 1 procs for 972 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515197779 -390.515491904 -390.515491904 Force two-norm initial, final = 0.114942 5.5441e-12 Force max component initial, final = 0.0651941 4.59751e-12 Final line search alpha, max atom move = 1 4.59751e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61991 | 0.61991 | 0.61991 | 0.0 | 85.33 Neigh | 0.0090609 | 0.0090609 | 0.0090609 | 0.0 | 1.25 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 3.08 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.14 Other | | 0.07391 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58394 -390.52425 -390.52425 44.258211 16.083693 -24.644216 141.33516 -390.52425 0 58400 -390.52437 -390.52437 -68.362751 29.581425 -97.959906 -136.70977 -390.52437 0 58500 -390.52447 -390.52447 4.5360706 2.124826 5.93099 5.5523957 -390.52447 0 58600 -390.52448 -390.52448 1.7693799 3.9699398 0.79371519 0.54448468 -390.52448 0 58700 -390.52448 -390.52448 0.057401396 0.17027853 0.0088984372 -0.0069727833 -390.52448 0 58752 -390.52448 -390.52448 -0.043962241 -0.021205292 -0.059735505 -0.050945926 -390.52448 0 Loop time of 0.309781 on 1 procs for 358 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524252859 -390.524484684 -390.524484684 Force two-norm initial, final = 0.179049 0.000130854 Force max component initial, final = 0.170199 7.19501e-05 Final line search alpha, max atom move = 1 7.19501e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22134 | 0.22134 | 0.22134 | 0.0 | 71.45 Neigh | 0.032657 | 0.032657 | 0.032657 | 0.0 | 10.54 Comm | 0.010872 | 0.010872 | 0.010872 | 0.0 | 3.51 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.13 Other | | 0.04444 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58752 -390.53056 -390.53056 68.737827 53.148012 -12.94753 166.013 -390.53056 0 58800 -390.53071 -390.53071 -12.694139 -16.856074 -14.556242 -6.6701016 -390.53071 0 58900 -390.53074 -390.53074 -0.019891065 -7.5736454 8.1963756 -0.68240343 -390.53074 0 59000 -390.53076 -390.53076 1.4831217 2.7501333 0.65217513 1.0470567 -390.53076 0 59100 -390.53076 -390.53076 -0.60087596 -0.4369256 -0.81305138 -0.55265091 -390.53076 0 59200 -390.53076 -390.53076 0.013866625 0.028992988 0.036012612 -0.023405726 -390.53076 0 59256 -390.53076 -390.53076 -0.0059388396 0.0010141092 -0.02308964 0.0042590124 -390.53076 0 Loop time of 0.397444 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530555949 -390.53075789 -390.53075789 Force two-norm initial, final = 0.211903 2.92675e-05 Force max component initial, final = 0.199933 2.78141e-05 Final line search alpha, max atom move = 1 2.78141e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29433 | 0.29433 | 0.29433 | 0.0 | 74.06 Neigh | 0.048263 | 0.048263 | 0.048263 | 0.0 | 12.14 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 3.81 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.13 Other | | 0.03911 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 126 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59256 -390.52886 -390.52886 -18.139528 8.3543174 -18.473324 -44.299576 -390.52886 0 59300 -390.52887 -390.52887 3.1721384 3.5717072 1.6558516 4.2888563 -390.52887 0 59400 -390.52888 -390.52888 -1.9080673 -1.3006845 -1.454058 -2.9694596 -390.52888 0 59500 -390.52888 -390.52888 -0.18768695 0.023177947 -0.20818455 -0.37805426 -390.52888 0 59600 -390.52888 -390.52888 -0.017963217 -0.038852934 0.0088003833 -0.023837099 -390.52888 0 59700 -390.52888 -390.52888 0.0022619905 0.011090529 -0.0047524321 0.00044787436 -390.52888 0 59800 -390.52888 -390.52888 -9.0938069e-05 -0.0010663524 0.0018226521 -0.0010291138 -390.52888 0 59900 -390.52888 -390.52888 -0.0012403701 -0.00069289551 -0.0020475233 -0.00098069136 -390.52888 0 59913 -390.52888 -390.52888 0.00094867512 7.6082264e-05 0.0032316728 -0.00046172976 -390.52888 0 Loop time of 0.464645 on 1 procs for 657 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528861805 -390.528876056 -390.528876056 Force two-norm initial, final = 0.0591184 4.30655e-06 Force max component initial, final = 0.0533585 3.89236e-06 Final line search alpha, max atom move = 1 3.89236e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39249 | 0.39249 | 0.39249 | 0.0 | 84.47 Neigh | 0.0056608 | 0.0056608 | 0.0056608 | 0.0 | 1.22 Comm | 0.015259 | 0.015259 | 0.015259 | 0.0 | 3.28 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.14 Other | | 0.05047 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59913 -390.51739 -390.51739 -53.386131 -6.1561913 -18.631897 -135.37031 -390.51739 0 60000 -390.5176 -390.5176 1.4818653 4.0449384 -4.3205519 4.7212095 -390.5176 0 60100 -390.51761 -390.51761 0.87489257 0.093575005 2.0531402 0.47796247 -390.51761 0 60200 -390.51761 -390.51761 -0.25076735 -0.26932535 -0.27133622 -0.21164048 -390.51761 0 60300 -390.51761 -390.51761 0.023308555 0.043201989 0.10444947 -0.077725792 -390.51761 0 60400 -390.51761 -390.51761 0.010323466 -0.0084105768 0.022858633 0.016522341 -390.51761 0 60500 -390.51761 -390.51761 -0.0029774658 -0.0031963398 -0.0023577818 -0.003378276 -390.51761 0 60600 -390.51761 -390.51761 -0.0012154737 0.00049905473 -0.0025594249 -0.0015860511 -390.51761 0 60700 -390.51761 -390.51761 0.00033974846 0.00050881763 0.00074153317 -0.00023110543 -390.51761 0 60800 -390.51761 -390.51761 -0.00020337987 -0.00075977785 0.00056758726 -0.00041794902 -390.51761 0 60821 -390.51761 -390.51761 0.00030862119 0.00056235403 0.00063006054 -0.00026655099 -390.51761 0 Loop time of 0.656849 on 1 procs for 908 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517389125 -390.517610751 -390.517610751 Force two-norm initial, final = 0.170128 1.43166e-06 Force max component initial, final = 0.163044 7.58759e-07 Final line search alpha, max atom move = 1 7.58759e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53424 | 0.53424 | 0.53424 | 0.0 | 81.33 Neigh | 0.029486 | 0.029486 | 0.029486 | 0.0 | 4.49 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 3.45 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.13 Other | | 0.06939 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60821 -390.49605 -390.49605 40.278695 46.10387 12.810346 61.92187 -390.49605 0 60900 -390.49695 -390.49695 4.5308871 -0.69873899 13.449087 0.84231363 -390.49695 0 61000 -390.49696 -390.49696 1.032879 0.53834027 1.7076004 0.85269641 -390.49696 0 61100 -390.49696 -390.49696 -0.00032874881 -0.056913611 -0.026009143 0.081936508 -390.49696 0 61200 -390.49696 -390.49696 -0.022136075 -0.025915536 -0.025942549 -0.014550139 -390.49696 0 61300 -390.49696 -390.49696 -0.0052447796 -0.020328419 0.0041436029 0.00045047686 -390.49696 0 61400 -390.49696 -390.49696 0.032704492 0.046361872 0.048775085 0.0029765192 -390.49696 0 61500 -390.49696 -390.49696 0.0032222704 0.0037764036 0.011313763 -0.0054233556 -390.49696 0 61600 -390.49696 -390.49696 2.2932789e-05 9.1027205e-05 -3.4335393e-05 1.2106554e-05 -390.49696 0 61700 -390.49696 -390.49696 0.00011880813 0.0001108738 0.00011167739 0.00013387319 -390.49696 0 61740 -390.49696 -390.49696 3.1461866e-05 7.2009998e-05 -8.4666873e-06 3.0842287e-05 -390.49696 0 Loop time of 0.678404 on 1 procs for 919 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496054356 -390.49695733 -390.49695733 Force two-norm initial, final = 0.13892 1.02802e-07 Force max component initial, final = 0.0745734 8.6731e-08 Final line search alpha, max atom move = 1 8.6731e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56433 | 0.56433 | 0.56433 | 0.0 | 83.18 Neigh | 0.014145 | 0.014145 | 0.014145 | 0.0 | 2.09 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 3.41 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.15 Other | | 0.07562 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61740 -390.46568 -390.46568 113.87105 83.765362 32.768084 225.07972 -390.46568 0 61800 -390.46795 -390.46795 -7.8796132 4.112866 -37.640315 9.8886096 -390.46795 0 61900 -390.46805 -390.46805 17.745664 47.823267 -0.64217283 6.0558966 -390.46805 0 62000 -390.46806 -390.46806 -0.33292539 -0.40226542 0.20636454 -0.80287529 -390.46806 0 62100 -390.46806 -390.46806 -0.14523798 0.017749273 -0.22234629 -0.23111691 -390.46806 0 62200 -390.46806 -390.46806 -0.0034768461 -0.024553466 -0.034863382 0.04898631 -390.46806 0 62300 -390.46806 -390.46806 0.0072703863 -0.012196568 -0.0095709188 0.043578645 -390.46806 0 62400 -390.46806 -390.46806 -0.00042308437 -0.038954761 0.003068662 0.034616845 -390.46806 0 62458 -390.46806 -390.46806 0.00045338618 -0.00051087595 0.00071845975 0.0011525747 -390.46806 0 Loop time of 0.561345 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465683072 -390.468056654 -390.468056654 Force two-norm initial, final = 0.32981 2.82773e-06 Force max component initial, final = 0.271094 1.38814e-06 Final line search alpha, max atom move = 1 1.38814e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42672 | 0.42672 | 0.42672 | 0.0 | 76.02 Neigh | 0.055949 | 0.055949 | 0.055949 | 0.0 | 9.97 Comm | 0.020989 | 0.020989 | 0.020989 | 0.0 | 3.74 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.14 Other | | 0.05679 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 147 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62458 -390.4309 -390.4309 186.43808 119.30088 67.851918 372.16144 -390.4309 0 62500 -390.43465 -390.43465 -62.538043 -24.856412 -41.393994 -121.36372 -390.43465 0 62600 -390.4349 -390.4349 -9.2351697 -11.992295 -8.6621368 -7.0510775 -390.4349 0 62700 -390.43491 -390.43491 -0.039606928 0.57471374 -0.53104179 -0.16249273 -390.43491 0 62800 -390.43491 -390.43491 -0.14309536 -0.015977331 -0.01733106 -0.3959777 -390.43491 0 62900 -390.43491 -390.43491 0.15780954 0.22301102 0.19713957 0.053278013 -390.43491 0 63000 -390.43491 -390.43491 0.0018890005 0.029282314 -0.013219525 -0.010395787 -390.43491 0 63100 -390.43491 -390.43491 -0.00074781254 0.0046717389 -0.00069112176 -0.0062240548 -390.43491 0 63200 -390.43491 -390.43491 -0.0060817637 -0.0093960694 -0.0035360995 -0.0053131221 -390.43491 0 63300 -390.43491 -390.43491 -0.00032037725 0.00086752188 0.0020935472 -0.0039222008 -390.43491 0 63400 -390.43491 -390.43491 0.00033868251 0.00014102982 0.0011575129 -0.00028249524 -390.43491 0 63500 -390.43491 -390.43491 0.0031845747 -0.00047760554 0.0074458586 0.002585471 -390.43491 0 63600 -390.43491 -390.43491 0.00021149617 0.00055883756 -0.00040023968 0.00047589063 -390.43491 0 63700 -390.43491 -390.43491 1.2889057e-05 1.2813245e-05 1.1732792e-05 1.4121134e-05 -390.43491 0 63800 -390.43491 -390.43491 1.3298753e-08 -6.6338995e-08 3.9571712e-08 6.6663544e-08 -390.43491 0 63887 -390.43491 -390.43491 -9.4851466e-09 -9.9625431e-09 -1.0317476e-08 -8.1754204e-09 -390.43491 0 Loop time of 1.03588 on 1 procs for 1429 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.430897018 -390.434909885 -390.434909885 Force two-norm initial, final = 0.51624 2.58377e-11 Force max component initial, final = 0.448351 1.24342e-11 Final line search alpha, max atom move = 1 1.24342e-11 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83692 | 0.83692 | 0.83692 | 0.0 | 80.79 Neigh | 0.050534 | 0.050534 | 0.050534 | 0.0 | 4.88 Comm | 0.036443 | 0.036443 | 0.036443 | 0.0 | 3.52 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.03 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.14 Other | | 0.1103 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 127 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63887 -390.39734 -390.39734 246.45246 160.1656 104.51448 474.67731 -390.39734 0 63900 -390.40101 -390.40101 -66.225747 -33.414962 -52.59525 -112.66703 -390.40101 0 64000 -390.40227 -390.40227 11.302479 24.156373 19.026705 -9.2756414 -390.40227 0 64100 -390.40231 -390.40231 18.69849 17.753087 16.209175 22.133209 -390.40231 0 64200 -390.40237 -390.40237 -0.55610841 -1.1124956 -0.06013805 -0.49569159 -390.40237 0 64300 -390.40237 -390.40237 -0.14578211 -0.16035393 -0.15957821 -0.11741419 -390.40237 0 64400 -390.40237 -390.40237 -0.13914126 -0.20877119 -0.29523801 0.086585421 -390.40237 0 64457 -390.40237 -390.40237 -0.013017208 -0.02088193 -0.037870128 0.019700433 -390.40237 0 Loop time of 0.458412 on 1 procs for 570 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39734352 -390.402370062 -390.402370062 Force two-norm initial, final = 0.655269 6.16532e-05 Force max component initial, final = 0.572056 4.56606e-05 Final line search alpha, max atom move = 1 4.56606e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32739 | 0.32739 | 0.32739 | 0.0 | 71.42 Neigh | 0.069501 | 0.069501 | 0.069501 | 0.0 | 15.16 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 3.94 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.12 Other | | 0.04278 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 198 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64457 -390.36978 -390.36978 271.75695 196.47285 124.92445 493.87354 -390.36978 0 64500 -390.3746 -390.3746 -3.1769006 12.067471 -3.3140847 -18.284088 -390.3746 0 64600 -390.37488 -390.37488 -1.161405 -6.3577192 5.7696225 -2.8961183 -390.37488 0 64700 -390.37491 -390.37491 -0.31211317 2.7900073 -2.4491879 -1.2771589 -390.37491 0 64800 -390.37493 -390.37493 0.98734887 2.3565577 0.26899518 0.33649374 -390.37493 0 64900 -390.37493 -390.37493 0.037572605 -0.15838729 0.098973283 0.17213182 -390.37493 0 65000 -390.37493 -390.37493 0.013202742 0.033985767 0.038206356 -0.032583897 -390.37493 0 65100 -390.37493 -390.37493 0.10723322 0.085684285 0.17949884 0.056516545 -390.37493 0 65200 -390.37493 -390.37493 -0.0056987948 -0.010830529 0.0011221313 -0.0073879871 -390.37493 0 65300 -390.37493 -390.37493 -0.0067496881 -0.014389348 -0.022315891 0.016456175 -390.37493 0 65400 -390.37493 -390.37493 -0.0024152762 -0.0043536496 -0.0017468543 -0.0011453247 -390.37493 0 65500 -390.37493 -390.37493 -0.0035981573 -0.0014425015 -0.00078743614 -0.0085645342 -390.37493 0 65600 -390.37493 -390.37493 0.0001316285 7.5428558e-07 0.00043397597 -3.984477e-05 -390.37493 0 65601 -390.37493 -390.37493 -0.00087538532 -0.00078676893 -0.0012110059 -0.00062838112 -390.37493 0 Loop time of 0.863602 on 1 procs for 1144 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369775254 -390.374927534 -390.374927534 Force two-norm initial, final = 0.694977 2.08054e-06 Force max component initial, final = 0.595469 1.46081e-06 Final line search alpha, max atom move = 1 1.46081e-06 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69056 | 0.69056 | 0.69056 | 0.0 | 79.96 Neigh | 0.045852 | 0.045852 | 0.045852 | 0.0 | 5.31 Comm | 0.037946 | 0.037946 | 0.037946 | 0.0 | 4.39 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.14 Other | | 0.08785 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65601 -390.34874 -390.34874 214.38112 103.46406 83.174331 456.50496 -390.34874 0 65700 -390.35271 -390.35271 30.472946 15.973396 35.502177 39.943264 -390.35271 0 65800 -390.3528 -390.3528 -8.888158 -26.151417 -0.83308556 0.32002884 -390.3528 0 65900 -390.35284 -390.35284 -3.3508113 -4.8745505 -2.7979057 -2.3799775 -390.35284 0 66000 -390.35284 -390.35284 -0.67595745 -0.31177641 -0.70069182 -1.0154041 -390.35284 0 66100 -390.35284 -390.35284 -0.28440869 0.33763498 -0.69376178 -0.49709926 -390.35284 0 66200 -390.35284 -390.35284 -0.0022726939 -0.011677039 -0.016454453 0.021313411 -390.35284 0 66300 -390.35284 -390.35284 0.0076978441 0.046718641 -0.027844366 0.0042192567 -390.35284 0 66330 -390.35284 -390.35284 0.02092569 0.0156304 0.023614145 0.023532525 -390.35284 0 Loop time of 0.694612 on 1 procs for 729 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348738402 -390.352843159 -390.352843159 Force two-norm initial, final = 0.60764 4.4857e-05 Force max component initial, final = 0.55067 2.84957e-05 Final line search alpha, max atom move = 1 2.84957e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47484 | 0.47484 | 0.47484 | 0.0 | 68.36 Neigh | 0.10249 | 0.10249 | 0.10249 | 0.0 | 14.75 Comm | 0.040159 | 0.040159 | 0.040159 | 0.0 | 5.78 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.11 Other | | 0.07617 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 230 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66330 -390.32909 -390.32909 165.18125 33.486941 56.867741 405.18907 -390.32909 0 66400 -390.33206 -390.33206 -156.91022 -83.718017 -171.49338 -215.51925 -390.33206 0 66500 -390.33221 -390.33221 0.46012621 -17.46874 9.4535755 9.3955432 -390.33221 0 66600 -390.33222 -390.33222 3.4459866 7.1909713 2.3298933 0.81709518 -390.33222 0 66700 -390.33223 -390.33223 -4.2522987 0.99295797 -7.1691135 -6.5807406 -390.33223 0 66800 -390.33223 -390.33223 -0.87714481 -0.80537115 -0.88552493 -0.94053836 -390.33223 0 66900 -390.33223 -390.33223 2.2703598 0.6478739 4.136503 2.0267024 -390.33223 0 67000 -390.33223 -390.33223 0.0084810611 -0.040515373 0.062333541 0.0036250151 -390.33223 0 67100 -390.33223 -390.33223 -1.2071808 -1.2604482 -1.1550155 -1.2060788 -390.33223 0 67200 -390.33223 -390.33223 0.017130954 0.04201223 0.0089693543 0.00041127763 -390.33223 0 67300 -390.33223 -390.33223 -0.004969487 -0.015813788 0.00089697953 8.3471954e-06 -390.33223 0 67400 -390.33223 -390.33223 -0.00046333345 -0.00050892588 -0.00061286654 -0.00026820792 -390.33223 0 67500 -390.33223 -390.33223 -4.7919986e-07 6.3372466e-07 -4.7482705e-05 4.5411381e-05 -390.33223 0 67600 -390.33223 -390.33223 -1.5854417e-06 -2.0389554e-06 -1.8307723e-06 -8.8659754e-07 -390.33223 0 67610 -390.33223 -390.33223 -6.1506978e-07 -5.7263062e-07 -9.9254899e-07 -2.8002972e-07 -390.33223 0 Loop time of 1.01737 on 1 procs for 1280 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329087165 -390.332230665 -390.332230665 Force two-norm initial, final = 0.525919 3.38283e-09 Force max component initial, final = 0.488948 1.19811e-09 Final line search alpha, max atom move = 1 1.19811e-09 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7882 | 0.7882 | 0.7882 | 0.0 | 77.47 Neigh | 0.085848 | 0.085848 | 0.085848 | 0.0 | 8.44 Comm | 0.036867 | 0.036867 | 0.036867 | 0.0 | 3.62 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.13 Other | | 0.1049 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 218 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67610 -390.31065 -390.31065 161.94903 40.432834 65.122941 380.29132 -390.31065 0 67700 -390.31319 -390.31319 -15.560793 -28.069699 4.75983 -23.37251 -390.31319 0 67800 -390.31325 -390.31325 12.102414 6.0358456 14.988384 15.283014 -390.31325 0 67900 -390.31327 -390.31327 12.558555 16.285954 12.462908 8.9268025 -390.31327 0 68000 -390.31327 -390.31327 1.8821425 4.4029449 1.4506957 -0.20721307 -390.31327 0 68100 -390.31327 -390.31327 0.060382077 0.12571264 0.10267793 -0.047244335 -390.31327 0 68200 -390.31327 -390.31327 0.054193482 0.35051228 -0.13505761 -0.052874225 -390.31327 0 68300 -390.31327 -390.31327 -0.019913497 0.049300032 -0.013028419 -0.096012103 -390.31327 0 68400 -390.31327 -390.31327 -0.289162 -0.46127712 -0.11559424 -0.29061463 -390.31327 0 68500 -390.31327 -390.31327 -0.00060377831 -1.1503188e-06 -0.00091826277 -0.00089192184 -390.31327 0 68532 -390.31327 -390.31327 -0.0001337512 -0.00023148382 -0.00043765746 0.00026788767 -390.31327 0 Loop time of 0.72774 on 1 procs for 922 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310652895 -390.313272496 -390.313272496 Force two-norm initial, final = 0.495648 8.36991e-07 Force max component initial, final = 0.459057 5.28457e-07 Final line search alpha, max atom move = 1 5.28457e-07 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5431 | 0.5431 | 0.5431 | 0.0 | 74.63 Neigh | 0.083547 | 0.083547 | 0.083547 | 0.0 | 11.48 Comm | 0.027331 | 0.027331 | 0.027331 | 0.0 | 3.76 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.03 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.13 Other | | 0.07257 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 228 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68532 -390.29455 -390.29455 158.75569 55.801086 78.95262 341.51335 -390.29455 0 68600 -390.29645 -390.29645 4.4242973 -35.690452 9.0323748 39.930969 -390.29645 0 68700 -390.29651 -390.29651 0.52466797 10.40999 -2.0205252 -6.815461 -390.29651 0 68800 -390.29652 -390.29652 1.967297 -7.5849283 4.6649441 8.8218751 -390.29652 0 68900 -390.29652 -390.29652 2.5450975 3.6686552 2.4117036 1.5549339 -390.29652 0 69000 -390.29652 -390.29652 -0.39626993 -0.23635512 -0.46677254 -0.48568214 -390.29652 0 69100 -390.29652 -390.29652 0.90544149 0.79392624 1.0581095 0.86428867 -390.29652 0 69200 -390.29652 -390.29652 0.13302432 0.15631871 0.14742529 0.095328964 -390.29652 0 69300 -390.29652 -390.29652 -0.039352161 0.0083400142 -0.17299503 0.046598536 -390.29652 0 69400 -390.29652 -390.29652 0.24168458 0.27569217 0.084390602 0.36497097 -390.29652 0 69439 -390.29652 -390.29652 1.3311991 2.1783134 1.5270402 0.28824383 -390.29652 0 Loop time of 0.72566 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294551387 -390.29652444 -390.29652444 Force two-norm initial, final = 0.451819 0.0032395 Force max component initial, final = 0.412369 0.00263107 Final line search alpha, max atom move = 1 0.00263107 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5379 | 0.5379 | 0.5379 | 0.0 | 74.13 Neigh | 0.087472 | 0.087472 | 0.087472 | 0.0 | 12.05 Comm | 0.027462 | 0.027462 | 0.027462 | 0.0 | 3.78 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.13 Other | | 0.07172 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 225 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69439 -390.28111 -390.28111 157.73747 76.688002 90.055178 306.46924 -390.28111 0 69500 -390.28261 -390.28261 18.408928 35.178188 17.264335 2.7842616 -390.28261 0 69600 -390.28269 -390.28269 -15.384138 -12.055012 -12.28618 -21.811222 -390.28269 0 69700 -390.28271 -390.28271 -14.77068 -30.379617 -11.022365 -2.9100592 -390.28271 0 69800 -390.28272 -390.28272 0.80931951 0.19330147 0.96503088 1.2696262 -390.28272 0 69900 -390.28272 -390.28272 0.022399857 0.053941614 0.044140311 -0.030882353 -390.28272 0 70000 -390.28272 -390.28272 -0.097370653 -0.12834553 -0.065534033 -0.098232401 -390.28272 0 70100 -390.28272 -390.28272 -0.060522026 -0.045082914 -0.079494664 -0.0569885 -390.28272 0 70200 -390.28272 -390.28272 -0.0019790858 -0.0005810216 -0.004052715 -0.0013035209 -390.28272 0 70300 -390.28272 -390.28272 0.023676307 0.063386099 0.04156003 -0.033917208 -390.28272 0 70400 -390.28272 -390.28272 0.0028944298 0.0095307405 -0.001557622 0.00071017097 -390.28272 0 70500 -390.28272 -390.28272 -0.00066123931 0.00058497234 0.0011222041 -0.0036908944 -390.28272 0 70600 -390.28272 -390.28272 -0.00015219467 -0.00026279269 -0.00012068164 -7.3109666e-05 -390.28272 0 70677 -390.28272 -390.28272 -2.203366e-05 1.139469e-05 -3.4119909e-05 -4.3375762e-05 -390.28272 0 Loop time of 0.986926 on 1 procs for 1238 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.281114943 -390.282718225 -390.282718225 Force two-norm initial, final = 0.416314 8.48612e-08 Force max component initial, final = 0.370152 5.23908e-08 Final line search alpha, max atom move = 1 5.23908e-08 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77019 | 0.77019 | 0.77019 | 0.0 | 78.04 Neigh | 0.085004 | 0.085004 | 0.085004 | 0.0 | 8.61 Comm | 0.03448 | 0.03448 | 0.03448 | 0.0 | 3.49 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.13 Other | | 0.09573 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 240 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70677 -390.27139 -390.27139 158.07513 106.01926 105.33329 262.87284 -390.27139 0 70700 -390.27232 -390.27232 -55.601617 -57.692871 -33.318724 -75.793255 -390.27232 0 70800 -390.2725 -390.2725 -7.4359047 -9.7061168 -7.3649959 -5.2366015 -390.2725 0 70900 -390.27251 -390.27251 0.97512002 -2.8128505 1.5380194 4.2001911 -390.27251 0 71000 -390.27252 -390.27252 1.2078709 0.42306741 1.3219936 1.8785516 -390.27252 0 71100 -390.27252 -390.27252 -0.95841279 -0.93095707 -0.99163361 -0.95264771 -390.27252 0 71200 -390.27252 -390.27252 1.0789011 2.0219841 0.97029941 0.24441986 -390.27252 0 71280 -390.27252 -390.27252 0.048379056 0.059440497 0.039986845 0.045709826 -390.27252 0 Loop time of 0.523152 on 1 procs for 603 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271386294 -390.27252392 -390.27252392 Force two-norm initial, final = 0.380392 0.000127643 Force max component initial, final = 0.317591 7.18303e-05 Final line search alpha, max atom move = 1 7.18303e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36673 | 0.36673 | 0.36673 | 0.0 | 70.10 Neigh | 0.085492 | 0.085492 | 0.085492 | 0.0 | 16.34 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 4.01 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.13 Other | | 0.04919 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 237 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71280 -390.2656 -390.2656 141.41492 133.60988 72.508576 218.12631 -390.2656 0 71300 -390.26619 -390.26619 -20.876206 -24.209973 -20.101834 -18.31681 -390.26619 0 71400 -390.26629 -390.26629 5.7160064 12.559217 2.8847955 1.7040065 -390.26629 0 71500 -390.2663 -390.2663 -1.3347591 -0.23635777 -1.5454575 -2.222462 -390.2663 0 71600 -390.2663 -390.2663 0.00011898264 2.2393511 -0.35810072 -1.8808934 -390.2663 0 71700 -390.2663 -390.2663 0.084356042 -0.023333892 0.18179911 0.094602907 -390.2663 0 71800 -390.2663 -390.2663 -0.10439468 -0.012186817 -0.0008040325 -0.3001932 -390.2663 0 71900 -390.2663 -390.2663 0.0020220629 -0.0013696134 0.026675989 -0.019240187 -390.2663 0 72000 -390.2663 -390.2663 0.057896748 0.033499922 0.032600133 0.10759019 -390.2663 0 72100 -390.2663 -390.2663 -0.050627963 -0.057169147 0.0043480603 -0.099062801 -390.2663 0 72200 -390.2663 -390.2663 -0.0038514325 -0.0054895457 -0.0086141907 0.0025494389 -390.2663 0 72300 -390.2663 -390.2663 -0.0041308407 -0.0065899278 -0.0060704639 0.00026786955 -390.2663 0 72400 -390.2663 -390.2663 -4.861172e-05 -7.793895e-05 -2.1167501e-05 -4.6728708e-05 -390.2663 0 72500 -390.2663 -390.2663 6.7439411e-05 6.1758584e-05 0.00010277193 3.7787725e-05 -390.2663 0 72600 -390.2663 -390.2663 -1.4330855e-08 3.4591335e-08 3.2669231e-08 -1.1025313e-07 -390.2663 0 72670 -390.2663 -390.2663 3.7780087e-08 1.4274973e-07 6.8505074e-08 -9.791454e-08 -390.2663 0 Loop time of 1.04368 on 1 procs for 1390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265595186 -390.266302059 -390.266302059 Force two-norm initial, final = 0.332522 2.25515e-10 Force max component initial, final = 0.263596 1.72526e-10 Final line search alpha, max atom move = 1 1.72526e-10 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83648 | 0.83648 | 0.83648 | 0.0 | 80.15 Neigh | 0.057657 | 0.057657 | 0.057657 | 0.0 | 5.52 Comm | 0.036876 | 0.036876 | 0.036876 | 0.0 | 3.53 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.14 Other | | 0.1109 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72670 -390.26348 -390.26348 134.98572 174.54063 57.961853 172.45467 -390.26348 0 72700 -390.26392 -390.26392 1.3657012 24.529534 -5.361063 -15.071368 -390.26392 0 72800 -390.264 -390.264 2.9925305 7.5410035 0.67294652 0.76364141 -390.264 0 72900 -390.26401 -390.26401 0.85817294 1.4914878 0.612352 0.47067895 -390.26401 0 73000 -390.26401 -390.26401 -0.15278588 -0.33041518 -0.10912922 -0.018813252 -390.26401 0 73100 -390.26401 -390.26401 -0.091473423 0.16507299 -0.63695895 0.19746568 -390.26401 0 73200 -390.26401 -390.26401 -0.03636702 -0.021317106 -0.091808606 0.0040246524 -390.26401 0 73300 -390.26401 -390.26401 -0.00713243 -0.03967789 -0.0082578862 0.026538486 -390.26401 0 73400 -390.26401 -390.26401 -0.01260819 0.0023169969 0.0024733322 -0.042614898 -390.26401 0 73493 -390.26401 -390.26401 -0.0021580222 -0.0011050288 -0.0019123723 -0.0034566655 -390.26401 0 Loop time of 0.635301 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263480954 -390.264009966 -390.264009966 Force two-norm initial, final = 0.311723 6.14089e-06 Force max component initial, final = 0.21096 4.17837e-06 Final line search alpha, max atom move = 1 4.17837e-06 Iterations, force evaluations = 823 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49614 | 0.49614 | 0.49614 | 0.0 | 78.09 Neigh | 0.048078 | 0.048078 | 0.048078 | 0.0 | 7.57 Comm | 0.02322 | 0.02322 | 0.02322 | 0.0 | 3.65 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.13 Other | | 0.06687 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73493 -390.2651 -390.2651 54.531414 89.726182 6.7430276 67.125034 -390.2651 0 73500 -390.26516 -390.26516 81.425108 95.135019 86.420515 62.719789 -390.26516 0 73600 -390.26519 -390.26519 -0.84486638 -3.3119501 1.2068885 -0.42953755 -390.26519 0 73700 -390.26519 -390.26519 -1.0159216 -2.2196953 -0.022450123 -0.80561926 -390.26519 0 73800 -390.26519 -390.26519 0.21337294 0.24590087 0.30428727 0.089930679 -390.26519 0 73900 -390.26519 -390.26519 -0.04570141 -0.058211245 -0.030988444 -0.047904542 -390.26519 0 74000 -390.26519 -390.26519 -0.011887227 -0.015628291 -0.007330473 -0.012702915 -390.26519 0 74100 -390.26519 -390.26519 -0.0090074987 -0.014429494 -0.00077759191 -0.01181541 -390.26519 0 74200 -390.26519 -390.26519 -0.16404607 -0.19401016 -0.17756048 -0.12056758 -390.26519 0 74300 -390.26519 -390.26519 0.0028747295 -0.010847681 0.0049178259 0.014554044 -390.26519 0 74400 -390.26519 -390.26519 0.00020098657 0.00036477275 0.00015012817 8.8058784e-05 -390.26519 0 74449 -390.26519 -390.26519 -0.0011580386 -0.00019320352 -0.0025916405 -0.00068927168 -390.26519 0 Loop time of 0.710972 on 1 procs for 956 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265098745 -390.265189884 -390.265189884 Force two-norm initial, final = 0.138381 3.31655e-06 Force max component initial, final = 0.108475 3.13354e-06 Final line search alpha, max atom move = 1 3.13354e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5886 | 0.5886 | 0.5886 | 0.0 | 82.79 Neigh | 0.016781 | 0.016781 | 0.016781 | 0.0 | 2.36 Comm | 0.024526 | 0.024526 | 0.024526 | 0.0 | 3.45 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.16 Other | | 0.07974 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74449 -390.26531 -390.26531 1.6940414 8.4476116 -8.2290916 4.8636043 -390.26531 0 74500 -390.26532 -390.26532 -0.0087970887 -0.0493056 -0.031893244 0.054807578 -390.26532 0 74600 -390.26532 -390.26532 -0.0094660053 -0.012109838 -0.0064664423 -0.0098217356 -390.26532 0 74606 -390.26532 -390.26532 -0.027067729 -0.030811619 -0.024620197 -0.025771371 -390.26532 0 Loop time of 0.106085 on 1 procs for 157 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265314709 -390.265315123 -390.265315123 Force two-norm initial, final = 0.0155334 7.14119e-05 Force max component initial, final = 0.0102135 3.72521e-05 Final line search alpha, max atom move = 1 3.72521e-05 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090308 | 0.090308 | 0.090308 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035207 | 0.0035207 | 0.0035207 | 0.0 | 3.32 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Modify | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.16 Other | | 0.01205 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14378 Ave neighs/atom = 123.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74606 -390.26405 -390.26405 -29.764995 -32.877081 -10.221975 -46.195929 -390.26405 0 74700 -390.26409 -390.26409 -0.57348814 -0.15508223 -0.1488314 -1.4165508 -390.26409 0 74800 -390.26409 -390.26409 0.71367619 0.68282343 0.39329323 1.0649119 -390.26409 0 74900 -390.26409 -390.26409 0.067632381 0.057156522 0.19201748 -0.046276857 -390.26409 0 75000 -390.26409 -390.26409 -0.017612948 -0.020389027 -0.0038918558 -0.028557962 -390.26409 0 75100 -390.26409 -390.26409 0.00025194634 0.00079346941 0.00013746801 -0.00017509839 -390.26409 0 75106 -390.26409 -390.26409 0.0042838967 -0.0049944122 0.01865557 -0.00080946775 -390.26409 0 Loop time of 0.330502 on 1 procs for 500 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264053564 -390.264094564 -390.264094564 Force two-norm initial, final = 0.0722946 2.35389e-05 Force max component initial, final = 0.0558528 2.25542e-05 Final line search alpha, max atom move = 1 2.25542e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27609 | 0.27609 | 0.27609 | 0.0 | 83.54 Neigh | 0.0060148 | 0.0060148 | 0.0060148 | 0.0 | 1.82 Comm | 0.011372 | 0.011372 | 0.011372 | 0.0 | 3.44 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.15 Other | | 0.03646 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75106 -390.26525 -390.26525 -133.38513 -170.90892 -77.571603 -151.67487 -390.26525 0 75200 -390.26568 -390.26568 -22.430252 -9.5511946 -29.214514 -28.525049 -390.26568 0 75300 -390.26569 -390.26569 -0.7413443 -1.5037722 -0.35483101 -0.36542969 -390.26569 0 75400 -390.2657 -390.2657 0.051106914 -0.81860203 0.36538763 0.60653514 -390.2657 0 75500 -390.2657 -390.2657 0.5578629 0.62087671 0.43636303 0.61634897 -390.2657 0 75600 -390.2657 -390.2657 0.13795078 -0.069961233 0.62630177 -0.1424882 -390.2657 0 75700 -390.2657 -390.2657 0.057063438 0.16470091 0.044830085 -0.038340677 -390.2657 0 75800 -390.2657 -390.2657 -0.00081197318 -0.050543272 0.014736568 0.033370784 -390.2657 0 75900 -390.2657 -390.2657 -0.0031225769 -0.0047920574 -0.00160469 -0.0029709832 -390.2657 0 75910 -390.2657 -390.2657 -0.00030513322 3.8328048e-06 -0.0007571374 -0.00016209508 -390.2657 0 Loop time of 0.584708 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265254581 -390.26570082 -390.26570082 Force two-norm initial, final = 0.297541 1.72256e-06 Force max component initial, final = 0.206628 9.15147e-07 Final line search alpha, max atom move = 1 9.15147e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47217 | 0.47217 | 0.47217 | 0.0 | 80.75 Neigh | 0.028042 | 0.028042 | 0.028042 | 0.0 | 4.80 Comm | 0.020559 | 0.020559 | 0.020559 | 0.0 | 3.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.14 Other | | 0.06297 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75910 -390.27095 -390.27095 -116.45856 -117.50521 -64.509201 -167.36127 -390.27095 0 76000 -390.2715 -390.2715 2.7339763 -1.7286661 3.3219015 6.6086934 -390.2715 0 76100 -390.27151 -390.27151 2.22977 4.4448324 1.6824523 0.56202532 -390.27151 0 76200 -390.27151 -390.27151 -0.31717884 1.6130386 -0.75703904 -1.8075361 -390.27151 0 76300 -390.27151 -390.27151 -0.64834473 -0.84293935 -0.60608754 -0.4960073 -390.27151 0 76400 -390.27151 -390.27151 -0.48283657 -0.53285437 -0.5074583 -0.40819704 -390.27151 0 76500 -390.27151 -390.27151 0.008988543 -0.007174969 0.016071876 0.018068722 -390.27151 0 76600 -390.27151 -390.27151 -0.0023886778 -0.0007675237 0.0017143524 -0.008112862 -390.27151 0 76700 -390.27151 -390.27151 -0.0022039189 -0.0026855554 -0.002416446 -0.0015097554 -390.27151 0 76800 -390.27151 -390.27151 -0.00011402071 -0.0010174483 0.00051467732 0.00016070886 -390.27151 0 76884 -390.27151 -390.27151 -0.00020629168 -8.5210287e-05 -0.00028070678 -0.00025295797 -390.27151 0 Loop time of 0.690639 on 1 procs for 974 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27095092 -390.271509944 -390.271509944 Force two-norm initial, final = 0.26852 7.9728e-07 Force max component initial, final = 0.202289 3.39231e-07 Final line search alpha, max atom move = 1 3.39231e-07 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55765 | 0.55765 | 0.55765 | 0.0 | 80.74 Neigh | 0.033499 | 0.033499 | 0.033499 | 0.0 | 4.85 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 3.54 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.14 Other | | 0.07393 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76884 -390.28042 -390.28042 -151.188 -97.490392 -127.93755 -228.13604 -390.28042 0 76900 -390.28123 -390.28123 -70.355039 -159.13189 -46.242236 -5.6909934 -390.28123 0 77000 -390.28139 -390.28139 2.0437238 -1.1308041 3.4498322 3.8121433 -390.28139 0 77100 -390.2814 -390.2814 1.2186182 -4.593927 3.2269297 5.0228518 -390.2814 0 77200 -390.28141 -390.28141 -3.2767406 -4.6260608 -3.147177 -2.0569841 -390.28141 0 77300 -390.28142 -390.28142 1.3113455 1.1445327 1.4509969 1.3385069 -390.28142 0 77400 -390.28142 -390.28142 0.045017544 0.12584534 0.036083647 -0.026876354 -390.28142 0 77500 -390.28142 -390.28142 0.0021395154 0.01689196 -0.016476225 0.0060028105 -390.28142 0 77600 -390.28142 -390.28142 0.019311422 0.0063466748 -0.076503185 0.12809078 -390.28142 0 77700 -390.28142 -390.28142 -0.011110625 -0.022662647 -0.0097848722 -0.00088435479 -390.28142 0 77800 -390.28142 -390.28142 -0.0018307271 -0.0050561639 -0.0001428699 -0.00029314764 -390.28142 0 77900 -390.28142 -390.28142 -0.00030126664 -0.00046950819 -3.202231e-05 -0.00040226943 -390.28142 0 78000 -390.28142 -390.28142 -2.7866522e-08 3.7900301e-08 5.8925471e-07 -7.1075458e-07 -390.28142 0 78003 -390.28142 -390.28142 -1.3806976e-07 1.3407777e-06 -4.7482303e-08 -1.7075047e-06 -390.28142 0 Loop time of 0.830728 on 1 procs for 1119 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280416884 -390.281417737 -390.281417737 Force two-norm initial, final = 0.350417 3.12125e-09 Force max component initial, final = 0.275701 2.06338e-09 Final line search alpha, max atom move = 1 2.06338e-09 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66249 | 0.66249 | 0.66249 | 0.0 | 79.75 Neigh | 0.047503 | 0.047503 | 0.047503 | 0.0 | 5.72 Comm | 0.029813 | 0.029813 | 0.029813 | 0.0 | 3.59 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.14 Other | | 0.08953 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78003 -390.29387 -390.29387 -141.15589 -61.58793 -110.31316 -251.56658 -390.29387 0 78100 -390.29521 -390.29521 22.998416 49.322481 3.3456203 16.327145 -390.29521 0 78200 -390.29526 -390.29526 8.2384446 9.7337779 -0.038769073 15.020325 -390.29526 0 78300 -390.29527 -390.29527 3.5766469 -5.1993525 9.5764215 6.3528717 -390.29527 0 78400 -390.29527 -390.29527 -1.3836743 -1.6396126 -0.44752363 -2.0638867 -390.29527 0 78500 -390.29527 -390.29527 0.27410015 0.107388 0.42330403 0.29160842 -390.29527 0 78600 -390.29527 -390.29527 -0.043852825 -0.32600919 0.13041579 0.06403493 -390.29527 0 78700 -390.29527 -390.29527 0.010761725 0.0043252551 -0.019782511 0.04774243 -390.29527 0 78800 -390.29527 -390.29527 0.033535068 0.0067422452 0.062321232 0.031541727 -390.29527 0 78900 -390.29527 -390.29527 -0.0022571119 -0.0030329973 -0.001372605 -0.0023657334 -390.29527 0 79000 -390.29527 -390.29527 -0.001758243 -0.0053079733 0.0022891848 -0.0022559403 -390.29527 0 79100 -390.29527 -390.29527 -8.4163651e-05 0.00020732679 0.00016547348 -0.00062529123 -390.29527 0 79200 -390.29527 -390.29527 -4.592094e-06 -5.3435561e-06 -5.2537918e-06 -3.1789342e-06 -390.29527 0 79300 -390.29527 -390.29527 -9.6700816e-09 -1.1967147e-08 -3.4255516e-09 -1.3617546e-08 -390.29527 0 79400 -390.29527 -390.29527 -5.7952973e-09 -5.4821962e-09 -1.2131315e-08 2.2761869e-10 -390.29527 0 79469 -390.29527 -390.29527 -6.4260305e-10 6.3079567e-10 -1.6443328e-09 -9.1427205e-10 -390.29527 0 Loop time of 1.0751 on 1 procs for 1466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.293871107 -390.295273466 -390.295273466 Force two-norm initial, final = 0.357431 4.21673e-12 Force max component initial, final = 0.303945 1.98625e-12 Final line search alpha, max atom move = 1 1.98625e-12 Iterations, force evaluations = 1466 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87579 | 0.87579 | 0.87579 | 0.0 | 81.46 Neigh | 0.042537 | 0.042537 | 0.042537 | 0.0 | 3.96 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 3.51 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.15 Other | | 0.1172 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79469 -390.31072 -390.31072 -132.83184 -32.04813 -93.915456 -272.53194 -390.31072 0 79500 -390.31213 -390.31213 -11.70801 38.35183 -66.475361 -7.0005001 -390.31213 0 79600 -390.31243 -390.31243 7.1159548 -10.966388 29.14071 3.1735415 -390.31243 0 79700 -390.31246 -390.31246 4.186673 10.193376 -1.9497127 4.3163561 -390.31246 0 79800 -390.31247 -390.31247 3.7905972 -20.667061 32.818396 -0.77954354 -390.31247 0 79900 -390.31248 -390.31248 -0.67253858 0.17976662 -1.8672408 -0.33014155 -390.31248 0 80000 -390.31248 -390.31248 0.30071696 1.0943455 -0.64128783 0.44909325 -390.31248 0 80100 -390.31248 -390.31248 -0.43645732 -0.2842581 -0.71741121 -0.30770264 -390.31248 0 80200 -390.31248 -390.31248 -0.13555271 -0.15740865 -0.13497252 -0.11427695 -390.31248 0 80300 -390.31248 -390.31248 2.0376407 3.5312575 0.56674361 2.014921 -390.31248 0 80400 -390.31248 -390.31248 -0.0060719148 -0.0035050412 0.0029434672 -0.01765417 -390.31248 0 80500 -390.31248 -390.31248 -6.6620824e-05 0.00019050997 0.00013941689 -0.00052978933 -390.31248 0 80600 -390.31248 -390.31248 -7.1841404e-06 2.5784942e-05 0.00013814889 -0.00018548625 -390.31248 0 80700 -390.31248 -390.31248 2.5758808e-07 1.4518461e-06 -5.1433183e-07 -1.6475004e-07 -390.31248 0 80800 -390.31248 -390.31248 4.6429937e-08 3.5376216e-08 2.3404147e-08 8.0509449e-08 -390.31248 0 80900 -390.31248 -390.31248 -2.6566143e-08 -4.155217e-08 -3.3238278e-08 -4.9079806e-09 -390.31248 0 80935 -390.31248 -390.31248 2.1658712e-09 -2.2892598e-10 2.0447161e-09 4.6818236e-09 -390.31248 0 Loop time of 1.0596 on 1 procs for 1466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310719974 -390.312479302 -390.312479302 Force two-norm initial, final = 0.371823 6.36549e-12 Force max component initial, final = 0.329182 5.65514e-12 Final line search alpha, max atom move = 1 5.65514e-12 Iterations, force evaluations = 1466 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8956 | 0.8956 | 0.8956 | 0.0 | 84.52 Neigh | 0.0051744 | 0.0051744 | 0.0051744 | 0.0 | 0.49 Comm | 0.035637 | 0.035637 | 0.035637 | 0.0 | 3.36 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.03 Modify | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.15 Other | | 0.1212 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80935 -390.33025 -390.33025 -127.1058 -15.018442 -85.774376 -280.52459 -390.33025 0 81000 -390.3322 -390.3322 11.785019 -6.8241811 38.923371 3.2558655 -390.3322 0 81100 -390.33229 -390.33229 7.5700679 14.368172 -0.76918041 9.1112122 -390.33229 0 81200 -390.33231 -390.33231 -0.60091608 0.15409752 -1.8826616 -0.0741842 -390.33231 0 81300 -390.33231 -390.33231 0.80504599 1.0320092 0.64630743 0.73682134 -390.33231 0 81400 -390.33232 -390.33232 -0.59398339 -1.7743742 1.0396852 -1.0472612 -390.33232 0 81500 -390.33232 -390.33232 -0.15231445 0.19102676 -0.40811813 -0.23985197 -390.33232 0 81600 -390.33232 -390.33232 0.37647847 0.66979466 0.32470102 0.13493972 -390.33232 0 81700 -390.33232 -390.33232 -0.016849555 -0.022842702 0.0018044367 -0.029510399 -390.33232 0 81800 -390.33232 -390.33232 -0.0025036215 -0.0042272659 0.0019383061 -0.0052219048 -390.33232 0 81900 -390.33232 -390.33232 -0.0073111034 -0.013488682 -0.0027659749 -0.005678653 -390.33232 0 82000 -390.33232 -390.33232 -0.00078357253 -0.00087991874 -0.0007551454 -0.00071565344 -390.33232 0 82100 -390.33232 -390.33232 -7.2688486e-05 -0.00024139432 -0.00026241631 0.00028574517 -390.33232 0 82200 -390.33232 -390.33232 -6.7469475e-05 -1.0463472e-05 -0.0001363447 -5.5600253e-05 -390.33232 0 82300 -390.33232 -390.33232 -4.9156879e-05 4.0228311e-05 -0.00014490542 -4.2793526e-05 -390.33232 0 82400 -390.33232 -390.33232 -8.2239478e-08 4.4870196e-08 -1.429154e-07 -1.4867323e-07 -390.33232 0 82500 -390.33232 -390.33232 1.3388328e-08 1.7268615e-09 2.206685e-08 1.6371274e-08 -390.33232 0 82525 -390.33232 -390.33232 -3.2442864e-08 -3.4368377e-08 3.2790426e-08 -9.5750643e-08 -390.33232 0 Loop time of 1.12738 on 1 procs for 1590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330250834 -390.332315307 -390.332315307 Force two-norm initial, final = 0.378677 1.29395e-10 Force max component initial, final = 0.338745 1.15629e-10 Final line search alpha, max atom move = 1 1.15629e-10 Iterations, force evaluations = 1590 3180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94506 | 0.94506 | 0.94506 | 0.0 | 83.83 Neigh | 0.013546 | 0.013546 | 0.013546 | 0.0 | 1.20 Comm | 0.038549 | 0.038549 | 0.038549 | 0.0 | 3.42 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.03 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.15 Other | | 0.1283 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82525 -390.35145 -390.35145 -171.35765 -29.874088 -77.760695 -406.43817 -390.35145 0 82600 -390.35447 -390.35447 -15.343623 -44.679134 14.706897 -16.058633 -390.35447 0 82700 -390.35469 -390.35469 -5.4502761 -8.4810274 -0.96847722 -6.9013238 -390.35469 0 82800 -390.35471 -390.35471 1.7809403 2.3441649 1.9993006 0.99935537 -390.35471 0 82900 -390.35473 -390.35473 -1.1597669 -0.60238261 -2.3640475 -0.5128705 -390.35473 0 83000 -390.35473 -390.35473 0.18979427 0.96389685 -1.431851 1.037337 -390.35473 0 83100 -390.35473 -390.35473 -0.4769818 -0.31864175 -0.84739565 -0.264908 -390.35473 0 83200 -390.35473 -390.35473 -0.61172213 -0.29834202 -0.7062233 -0.83060108 -390.35473 0 83300 -390.35473 -390.35473 0.10290827 -0.10355031 0.1853042 0.22697093 -390.35473 0 83400 -390.35473 -390.35473 0.056856608 0.047370974 0.04815097 0.075047879 -390.35473 0 83500 -390.35473 -390.35473 -0.046132588 -0.089857997 0.00062409853 -0.049163867 -390.35473 0 83600 -390.35473 -390.35473 0.011770038 0.017057141 0.0081559704 0.010097003 -390.35473 0 83700 -390.35473 -390.35473 6.0564308e-05 -0.0016075445 0.0016149949 0.00017424261 -390.35473 0 83800 -390.35473 -390.35473 -1.8776469e-05 0.00011222691 6.1212681e-05 -0.00022976899 -390.35473 0 83898 -390.35473 -390.35473 -4.8486804e-06 2.3221187e-05 -6.7718375e-05 2.9951147e-05 -390.35473 0 Loop time of 1.04365 on 1 procs for 1373 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35144933 -390.354733633 -390.354733633 Force two-norm initial, final = 0.523783 1.5964e-07 Force max component initial, final = 0.49066 8.1714e-08 Final line search alpha, max atom move = 1 8.1714e-08 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8371 | 0.8371 | 0.8371 | 0.0 | 80.21 Neigh | 0.050472 | 0.050472 | 0.050472 | 0.0 | 4.84 Comm | 0.037897 | 0.037897 | 0.037897 | 0.0 | 3.63 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.03 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.15 Other | | 0.1163 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 137 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83898 -390.37824 -390.37824 -297.90572 -116.01629 -84.498655 -693.20221 -390.37824 0 83900 -390.37867 -390.37867 -73.328504 -40.299167 -136.12883 -43.557514 -390.37867 0 84000 -390.38425 -390.38425 -31.9218 -0.88201548 -29.299875 -65.583509 -390.38425 0 84100 -390.38441 -390.38441 -8.212884 -10.266451 -4.4442922 -9.9279086 -390.38441 0 84200 -390.38442 -390.38442 1.1090677 1.1746057 1.3172489 0.83534853 -390.38442 0 84300 -390.38443 -390.38443 2.402226 0.50155423 5.8593066 0.84581708 -390.38443 0 84400 -390.38443 -390.38443 -0.073205047 -0.46636429 -0.13736725 0.3841164 -390.38443 0 84500 -390.38443 -390.38443 -0.049000158 -0.35186232 -0.055139388 0.26000124 -390.38443 0 84600 -390.38443 -390.38443 -0.03563885 -0.039469716 -0.033320525 -0.034126308 -390.38443 0 84700 -390.38443 -390.38443 -0.0035270938 -0.0038816638 -0.0033477735 -0.003351844 -390.38443 0 84800 -390.38443 -390.38443 0.0012174305 0.00084833827 0.0019894801 0.00081447307 -390.38443 0 84822 -390.38443 -390.38443 0.0005151409 -0.00074779546 0.0014083558 0.00088486235 -390.38443 0 Loop time of 0.773011 on 1 procs for 924 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378235093 -390.384427872 -390.384427872 Force two-norm initial, final = 0.875252 2.48266e-06 Force max component initial, final = 0.836479 1.6983e-06 Final line search alpha, max atom move = 1 1.6983e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60074 | 0.60074 | 0.60074 | 0.0 | 77.71 Neigh | 0.05599 | 0.05599 | 0.05599 | 0.0 | 7.24 Comm | 0.028897 | 0.028897 | 0.028897 | 0.0 | 3.74 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.14 Other | | 0.08609 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 136 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84822 -390.41792 -390.41792 -382.73411 -234.89094 -142.23773 -771.07367 -390.41792 0 84900 -390.42556 -390.42556 28.656467 26.678041 8.8002557 50.491105 -390.42556 0 85000 -390.42575 -390.42575 4.2196864 0.24732676 12.750381 -0.33864897 -390.42575 0 85100 -390.42577 -390.42577 -1.5859971 -1.0656078 -0.84172369 -2.8506599 -390.42577 0 85200 -390.42578 -390.42578 -1.1639987 -0.077291677 -1.2575057 -2.1571987 -390.42578 0 85300 -390.42578 -390.42578 -0.28556745 -0.80122914 0.33015425 -0.38562746 -390.42578 0 85400 -390.42578 -390.42578 -0.031635736 -0.17493768 0.07874471 0.001285765 -390.42578 0 85500 -390.42578 -390.42578 0.53615127 0.47662456 0.073023087 1.0588062 -390.42578 0 85600 -390.42578 -390.42578 -0.23779292 -0.22415345 -0.27110334 -0.21812197 -390.42578 0 85700 -390.42578 -390.42578 0.0029227919 0.017417506 -0.0053388429 -0.0033102872 -390.42578 0 85800 -390.42578 -390.42578 0.02199454 0.025410696 0.031023982 0.0095489421 -390.42578 0 85900 -390.42578 -390.42578 8.6500092e-05 -0.001547625 -0.000575429 0.0023825543 -390.42578 0 85924 -390.42578 -390.42578 3.3313337e-05 -0.0024152587 -0.0025503285 0.0050655272 -390.42578 0 Loop time of 0.921383 on 1 procs for 1102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41791657 -390.4257772 -390.4257772 Force two-norm initial, final = 1.01257 7.71834e-06 Force max component initial, final = 0.929895 6.11029e-06 Final line search alpha, max atom move = 1 6.11029e-06 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71725 | 0.71725 | 0.71725 | 0.0 | 77.84 Neigh | 0.067225 | 0.067225 | 0.067225 | 0.0 | 7.30 Comm | 0.034051 | 0.034051 | 0.034051 | 0.0 | 3.70 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.14 Other | | 0.1013 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85924 -390.46979 -390.46979 -376.63392 -215.48939 -131.58276 -782.82961 -390.46979 0 86000 -390.47785 -390.47785 6.7143233 14.426173 -43.367118 49.083915 -390.47785 0 86100 -390.47808 -390.47808 4.0346681 3.9592832 5.4708533 2.6738678 -390.47808 0 86200 -390.47809 -390.47809 1.6367369 2.827466 2.5268764 -0.44413155 -390.47809 0 86300 -390.47809 -390.47809 0.072485594 0.037828094 -0.11891801 0.2985467 -390.47809 0 86400 -390.47809 -390.47809 -0.07435733 -0.086875981 -0.084412022 -0.051783985 -390.47809 0 86500 -390.47809 -390.47809 -0.026458308 -0.088413069 -0.10844138 0.11747953 -390.47809 0 86600 -390.47809 -390.47809 0.056002321 -0.011667416 0.16618674 0.01348764 -390.47809 0 86680 -390.47809 -390.47809 -0.0088271385 0.024231399 -0.010351827 -0.040360988 -390.47809 0 Loop time of 0.606928 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469786126 -390.478086486 -390.478086486 Force two-norm initial, final = 1.01939 5.84921e-05 Force max component initial, final = 0.943487 4.86559e-05 Final line search alpha, max atom move = 1 4.86559e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47359 | 0.47359 | 0.47359 | 0.0 | 78.03 Neigh | 0.044049 | 0.044049 | 0.044049 | 0.0 | 7.26 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 3.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.14 Other | | 0.06583 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 115 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86680 -390.52755 -390.52755 -332.19459 -173.74833 -96.186102 -726.64934 -390.52755 0 86700 -390.53408 -390.53408 -169.33997 -125.56515 -187.50458 -194.95017 -390.53408 0 86800 -390.53495 -390.53495 7.5397846 15.869247 1.6203209 5.1297856 -390.53495 0 86900 -390.53503 -390.53503 -1.0086835 -0.97739531 -1.0920403 -0.95661487 -390.53503 0 87000 -390.53503 -390.53503 -1.225337 -0.90462601 -2.1062768 -0.66510824 -390.53503 0 87100 -390.53503 -390.53503 0.067822876 0.13909303 0.034767863 0.029607734 -390.53503 0 87200 -390.53503 -390.53503 0.10009666 0.13986689 0.079838554 0.08058453 -390.53503 0 87300 -390.53503 -390.53503 0.021803223 0.04212695 0.032231012 -0.0089482942 -390.53503 0 87400 -390.53503 -390.53503 0.0067913124 -0.0033214153 0.025930124 -0.0022347711 -390.53503 0 87500 -390.53503 -390.53503 -0.00073615694 -0.0021581234 -0.00012298202 7.2634577e-05 -390.53503 0 87600 -390.53503 -390.53503 8.8715795e-05 0.00042015558 1.407952e-05 -0.00016808771 -390.53503 0 87700 -390.53503 -390.53503 1.0286025e-06 -8.3503828e-05 -3.93657e-05 0.00012595534 -390.53503 0 87800 -390.53503 -390.53503 -4.1755224e-07 -3.5954749e-07 -6.7053562e-07 -2.2257361e-07 -390.53503 0 87900 -390.53503 -390.53503 -6.3325761e-09 -2.4545149e-10 -1.2204592e-08 -6.5476843e-09 -390.53503 0 87972 -390.53503 -390.53503 -4.6704657e-10 3.0698241e-10 -2.4162681e-09 7.0814595e-10 -390.53503 0 Loop time of 1.06073 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527546814 -390.535032371 -390.535032371 Force two-norm initial, final = 0.93608 3.48281e-12 Force max component initial, final = 0.87525 2.90861e-12 Final line search alpha, max atom move = 1 2.90861e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82562 | 0.82562 | 0.82562 | 0.0 | 77.84 Neigh | 0.077381 | 0.077381 | 0.077381 | 0.0 | 7.30 Comm | 0.039666 | 0.039666 | 0.039666 | 0.0 | 3.74 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.03 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.14 Other | | 0.1163 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 189 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87972 -390.58324 -390.58324 -282.51488 -153.75897 -60.791531 -632.99415 -390.58324 0 88000 -390.58826 -390.58826 -144.45518 -1.1909206 -235.30198 -196.87265 -390.58826 0 88100 -390.58876 -390.58876 -3.9638253 -7.247467 -6.0149378 1.370929 -390.58876 0 88200 -390.58881 -390.58881 -1.8787367 -2.6993384 1.5323995 -4.4692711 -390.58881 0 88300 -390.58881 -390.58881 -4.5509321 -3.7106509 -4.9454519 -4.9966936 -390.58881 0 88400 -390.58881 -390.58881 -1.5490782 -0.28169313 -4.0965428 -0.26899861 -390.58881 0 88500 -390.58881 -390.58881 0.038675647 0.0053947162 0.16903551 -0.058403283 -390.58881 0 88600 -390.58881 -390.58881 0.18959206 0.14984599 0.23320973 0.18572047 -390.58881 0 88700 -390.58881 -390.58881 0.0011356693 0.0020678862 -0.0017237132 0.0030628348 -390.58881 0 88800 -390.58881 -390.58881 -0.00053961357 -0.0023354437 0.0063373165 -0.0056207135 -390.58881 0 88900 -390.58881 -390.58881 -0.0015035547 0.0025983797 -0.0093382937 0.00222925 -390.58881 0 88953 -390.58881 -390.58881 0.0039244545 0.00045643729 0.0055183447 0.0057985815 -390.58881 0 Loop time of 0.794555 on 1 procs for 981 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.583242641 -390.588813923 -390.588813923 Force two-norm initial, final = 0.814334 1.04074e-05 Force max component initial, final = 0.762052 6.98305e-06 Final line search alpha, max atom move = 1 6.98305e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61613 | 0.61613 | 0.61613 | 0.0 | 77.54 Neigh | 0.060486 | 0.060486 | 0.060486 | 0.0 | 7.61 Comm | 0.029894 | 0.029894 | 0.029894 | 0.0 | 3.76 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.15 Other | | 0.08667 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 154 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88953 -390.6285 -390.6285 -202.4228 -129.44499 -15.581897 -462.24153 -390.6285 0 89000 -390.63146 -390.63146 -114.59767 -83.692114 -148.11025 -111.99066 -390.63146 0 89100 -390.63168 -390.63168 -10.671021 -22.728935 -2.8713577 -6.4127701 -390.63168 0 89200 -390.63169 -390.63169 -7.4563196 -2.1592511 -15.745434 -4.4642737 -390.63169 0 89300 -390.63169 -390.63169 0.50390469 0.60221811 0.079737861 0.82975811 -390.63169 0 89400 -390.63169 -390.63169 0.10927424 0.1196385 0.11101965 0.097164589 -390.63169 0 89500 -390.63169 -390.63169 0.19971092 0.51747058 -0.43750434 0.51916651 -390.63169 0 89600 -390.63169 -390.63169 0.071379772 0.057038177 0.11524542 0.041855715 -390.63169 0 89700 -390.63169 -390.63169 -0.0068777114 -0.0083732097 -0.032738827 0.020478902 -390.63169 0 89725 -390.63169 -390.63169 0.018026518 0.02102801 0.016127782 0.016923761 -390.63169 0 Loop time of 0.631496 on 1 procs for 772 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.628500657 -390.631694825 -390.631694825 Force two-norm initial, final = 0.598358 3.78969e-05 Force max component initial, final = 0.556253 2.52951e-05 Final line search alpha, max atom move = 1 2.52951e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48237 | 0.48237 | 0.48237 | 0.0 | 76.38 Neigh | 0.056442 | 0.056442 | 0.056442 | 0.0 | 8.94 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 3.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.14 Other | | 0.06779 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89725 -390.65637 -390.65637 -122.06819 -115.00738 26.670231 -277.86741 -390.65637 0 89800 -390.65745 -390.65745 -5.6497776 -4.9020556 -4.6991669 -7.3481104 -390.65745 0 89900 -390.65749 -390.65749 0.1211264 0.44933989 0.52236366 -0.60832434 -390.65749 0 90000 -390.65749 -390.65749 -0.0072357591 0.092544653 -0.06446816 -0.04978377 -390.65749 0 90100 -390.65749 -390.65749 0.1257867 -0.006206859 -0.37015923 0.75372617 -390.65749 0 90200 -390.65749 -390.65749 0.018353265 0.015922541 0.017805258 0.021331995 -390.65749 0 90300 -390.65749 -390.65749 0.0099737791 0.010725428 0.012685574 0.0065103359 -390.65749 0 90400 -390.65749 -390.65749 0.00072211505 -0.00027783428 -0.00058785052 0.00303203 -390.65749 0 90467 -390.65749 -390.65749 0.0036394141 0.0036554868 0.0045693548 0.0026934008 -390.65749 0 Loop time of 0.609234 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.656373414 -390.657485841 -390.657485841 Force two-norm initial, final = 0.375302 7.80573e-06 Force max component initial, final = 0.334277 5.49496e-06 Final line search alpha, max atom move = 1 5.49496e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47573 | 0.47573 | 0.47573 | 0.0 | 78.09 Neigh | 0.041501 | 0.041501 | 0.041501 | 0.0 | 6.81 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 3.73 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.15 Other | | 0.06823 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90467 -390.66406 -390.66406 -32.167116 -89.556578 64.859625 -71.804394 -390.66406 0 90500 -390.66414 -390.66414 -1.6581947 -3.5479184 -0.1251827 -1.3014829 -390.66414 0 90600 -390.66414 -390.66414 -0.5763782 -0.2675774 -0.21040129 -1.2511559 -390.66414 0 90700 -390.66414 -390.66414 0.0074038622 0.0022644913 -0.0074249606 0.027372056 -390.66414 0 90800 -390.66414 -390.66414 -0.0062023784 0.011056647 0.01436991 -0.044033692 -390.66414 0 90900 -390.66414 -390.66414 0.0074149992 0.0023949542 0.016120658 0.0037293851 -390.66414 0 90903 -390.66414 -390.66414 0.0003404742 -0.0063974354 0.0048861041 0.0025327539 -390.66414 0 Loop time of 0.335727 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.664060022 -390.664140771 -390.664140771 Force two-norm initial, final = 0.160426 2.0788e-05 Force max component initial, final = 0.107719 7.6956e-06 Final line search alpha, max atom move = 1 7.6956e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27171 | 0.27171 | 0.27171 | 0.0 | 80.93 Neigh | 0.013371 | 0.013371 | 0.013371 | 0.0 | 3.98 Comm | 0.011916 | 0.011916 | 0.011916 | 0.0 | 3.55 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.14 Other | | 0.03817 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90903 -390.65532 -390.65532 45.211179 14.026749 22.002089 99.604697 -390.65532 0 91000 -390.65545 -390.65545 -1.4405143 -1.157687 -2.2680174 -0.89583865 -390.65545 0 91100 -390.65545 -390.65545 -0.10253464 -0.25688107 -0.29469033 0.24396748 -390.65545 0 91163 -390.65545 -390.65545 0.003910223 -0.0052190553 -0.002723445 0.019673169 -390.65545 0 Loop time of 0.220101 on 1 procs for 260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.655323482 -390.655446849 -390.655446849 Force two-norm initial, final = 0.12847 4.5631e-05 Force max component initial, final = 0.119801 2.36608e-05 Final line search alpha, max atom move = 1 2.36608e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16174 | 0.16174 | 0.16174 | 0.0 | 73.48 Neigh | 0.026585 | 0.026585 | 0.026585 | 0.0 | 12.08 Comm | 0.0086863 | 0.0086863 | 0.0086863 | 0.0 | 3.95 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.14 Other | | 0.02275 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91163 -390.64367 -390.64367 55.519781 -46.416034 85.739298 127.23608 -390.64367 0 91200 -390.64388 -390.64388 -6.0534772 -12.732798 -4.4119202 -1.0157134 -390.64388 0 91300 -390.6439 -390.6439 -0.80838481 -1.5009067 2.6347631 -3.5590108 -390.6439 0 91400 -390.6439 -390.6439 -0.049580559 0.0049623515 -0.028920639 -0.12478339 -390.6439 0 91500 -390.6439 -390.6439 0.045486367 0.081315901 -0.044765598 0.099908799 -390.6439 0 91600 -390.6439 -390.6439 -0.013502276 -0.011688145 -0.016558737 -0.012259948 -390.6439 0 91603 -390.6439 -390.6439 0.0010404607 0.0011281434 0.0017586493 0.00023458956 -390.6439 0 Loop time of 0.33067 on 1 procs for 440 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.643673569 -390.643899736 -390.643899736 Force two-norm initial, final = 0.197714 7.5148e-06 Force max component initial, final = 0.153041 2.11529e-06 Final line search alpha, max atom move = 1 2.11529e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25696 | 0.25696 | 0.25696 | 0.0 | 77.71 Neigh | 0.025415 | 0.025415 | 0.025415 | 0.0 | 7.69 Comm | 0.012443 | 0.012443 | 0.012443 | 0.0 | 3.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.13 Other | | 0.03532 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91603 -390.62087 -390.62087 120.67458 3.1824367 98.138829 260.70247 -390.62087 0 91700 -390.62174 -390.62174 -8.2471185 -8.2133276 -9.9346069 -6.593421 -390.62174 0 91800 -390.62177 -390.62177 -0.14432267 -0.32835489 0.038696111 -0.14330924 -390.62177 0 91900 -390.62177 -390.62177 -0.049200386 -0.0067134258 -0.11986759 -0.021020138 -390.62177 0 92000 -390.62177 -390.62177 0.10393482 0.24289487 0.063952374 0.0049572248 -390.62177 0 92100 -390.62177 -390.62177 -0.066518014 -0.050104569 -0.03783243 -0.11161705 -390.62177 0 92164 -390.62177 -390.62177 -0.021049573 -0.0090420662 -0.023125838 -0.030980814 -390.62177 0 Loop time of 0.41484 on 1 procs for 561 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.620872221 -390.621769834 -390.621769834 Force two-norm initial, final = 0.346523 5.18154e-05 Force max component initial, final = 0.313597 3.72624e-05 Final line search alpha, max atom move = 1 3.72624e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32738 | 0.32738 | 0.32738 | 0.0 | 78.92 Neigh | 0.027429 | 0.027429 | 0.027429 | 0.0 | 6.61 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 3.60 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.16 Other | | 0.04435 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92164 -390.59358 -390.59358 163.59078 57.894899 99.97322 332.90421 -390.59358 0 92200 -390.59478 -390.59478 -9.8119296 -7.4515889 -1.812284 -20.171916 -390.59478 0 92300 -390.59488 -390.59488 -2.1226431 -0.2076823 -1.1512091 -5.009038 -390.59488 0 92400 -390.59489 -390.59489 0.25574905 0.40527347 0.54671273 -0.18473904 -390.59489 0 92500 -390.59489 -390.59489 -0.15076516 -0.17165134 -0.12129285 -0.15935128 -390.59489 0 92600 -390.59489 -390.59489 0.1914745 0.22038098 0.22586259 0.12817995 -390.59489 0 92700 -390.59489 -390.59489 0.018400328 0.023205138 0.016697693 0.015298154 -390.59489 0 92800 -390.59489 -390.59489 -0.00591139 -0.011945665 0.0041211077 -0.0099096127 -390.59489 0 92837 -390.59489 -390.59489 0.016717634 0.030554414 0.0017087916 0.017889695 -390.59489 0 Loop time of 0.527691 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.593581864 -390.594889612 -390.594889612 Force two-norm initial, final = 0.437792 5.95437e-05 Force max component initial, final = 0.400514 3.6769e-05 Final line search alpha, max atom move = 1 3.6769e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40533 | 0.40533 | 0.40533 | 0.0 | 76.81 Neigh | 0.046534 | 0.046534 | 0.046534 | 0.0 | 8.82 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 3.72 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.13 Other | | 0.05539 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92837 -390.56681 -390.56681 186.55718 121.83376 89.017641 348.82013 -390.56681 0 92900 -390.56827 -390.56827 9.939226 -7.8670792 25.605943 12.078814 -390.56827 0 93000 -390.56833 -390.56833 -2.2764187 -2.0443421 -2.6042008 -2.1807132 -390.56833 0 93100 -390.56833 -390.56833 0.031064059 0.26061633 -0.10323197 -0.06419218 -390.56833 0 93200 -390.56833 -390.56833 -0.44419072 -0.5606237 -0.48652639 -0.28542206 -390.56833 0 93300 -390.56833 -390.56833 0.0011929114 0.024009065 0.0064804411 -0.026910772 -390.56833 0 93314 -390.56833 -390.56833 0.03883738 0.021575716 0.058745249 0.036191176 -390.56833 0 Loop time of 0.35868 on 1 procs for 477 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.566809249 -390.568331182 -390.568331182 Force two-norm initial, final = 0.47044 9.25412e-05 Force max component initial, final = 0.419757 7.07198e-05 Final line search alpha, max atom move = 1 7.07198e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27785 | 0.27785 | 0.27785 | 0.0 | 77.46 Neigh | 0.029926 | 0.029926 | 0.029926 | 0.0 | 8.34 Comm | 0.013154 | 0.013154 | 0.013154 | 0.0 | 3.67 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.13 Other | | 0.03718 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93314 -390.54432 -390.54432 216.32073 201.80718 88.031876 359.12313 -390.54432 0 93400 -390.54569 -390.54569 -11.162472 7.0332354 -30.60307 -9.9175812 -390.54569 0 93500 -390.54572 -390.54572 1.2663558 -0.21969068 0.73679489 3.2819631 -390.54572 0 93600 -390.54572 -390.54572 -0.14000077 -0.17262359 -0.1457173 -0.10166143 -390.54572 0 93700 -390.54572 -390.54572 -0.028220987 -0.004652711 -0.058369527 -0.021640722 -390.54572 0 93776 -390.54572 -390.54572 0.022264103 0.0084831068 0.0011474176 0.057161784 -390.54572 0 Loop time of 0.367616 on 1 procs for 462 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544317989 -390.545724017 -390.545724017 Force two-norm initial, final = 0.518289 8.62796e-05 Force max component initial, final = 0.432261 6.88034e-05 Final line search alpha, max atom move = 1 6.88034e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27147 | 0.27147 | 0.27147 | 0.0 | 73.85 Neigh | 0.044907 | 0.044907 | 0.044907 | 0.0 | 12.22 Comm | 0.014104 | 0.014104 | 0.014104 | 0.0 | 3.84 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.13 Other | | 0.0366 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93776 -390.52902 -390.52902 231.60126 285.94111 76.559695 332.30297 -390.52902 0 93800 -390.52998 -390.52998 -28.478209 -3.7758404 8.6631182 -90.321905 -390.52998 0 93900 -390.53019 -390.53019 7.7902012 11.317491 14.493842 -2.4407293 -390.53019 0 94000 -390.53021 -390.53021 -1.9689878 -5.6691187 -4.5222519 4.2844072 -390.53021 0 94100 -390.53021 -390.53021 -0.074753695 0.25767814 -0.43606949 -0.045869728 -390.53021 0 94200 -390.53021 -390.53021 -0.037826363 0.052625457 -0.16347278 -0.0026317681 -390.53021 0 94300 -390.53021 -390.53021 -0.0096322216 -0.018291135 -0.020589189 0.0099836595 -390.53021 0 94400 -390.53021 -390.53021 -0.1786053 -0.20560824 -0.15546223 -0.17474542 -390.53021 0 94500 -390.53021 -390.53021 0.0026270155 0.0064429673 -0.0027342632 0.0041723424 -390.53021 0 94565 -390.53021 -390.53021 -0.00042430067 -0.00012638496 -2.7127176e-05 -0.0011193899 -390.53021 0 Loop time of 0.64037 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529016527 -390.530213536 -390.530213536 Force two-norm initial, final = 0.543896 1.95452e-06 Force max component initial, final = 0.400098 1.34785e-06 Final line search alpha, max atom move = 1 1.34785e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49945 | 0.49945 | 0.49945 | 0.0 | 77.99 Neigh | 0.047195 | 0.047195 | 0.047195 | 0.0 | 7.37 Comm | 0.023373 | 0.023373 | 0.023373 | 0.0 | 3.65 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.14 Other | | 0.06931 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94565 -390.52043 -390.52043 127.9186 111.05021 38.539395 234.1662 -390.52043 0 94600 -390.52087 -390.52087 6.1265706 4.3896085 -5.9085104 19.898614 -390.52087 0 94700 -390.52093 -390.52093 7.7748978 7.172886 8.5353351 7.6164725 -390.52093 0 94800 -390.52093 -390.52093 2.1477967 4.4341355 -4.6611574 6.6704122 -390.52093 0 94900 -390.52093 -390.52093 0.037110986 0.018959085 0.092680593 -0.00030672019 -390.52093 0 95000 -390.52093 -390.52093 -0.10393858 -0.080649662 -0.11674968 -0.1144164 -390.52093 0 95100 -390.52093 -390.52093 0.046745356 -0.011257782 0.088188125 0.063305724 -390.52093 0 95107 -390.52093 -390.52093 -0.026979363 -0.028975464 -0.0060659175 -0.045896706 -390.52093 0 Loop time of 0.445248 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520430499 -390.520931574 -390.520931574 Force two-norm initial, final = 0.320171 8.51955e-05 Force max component initial, final = 0.28203 5.52759e-05 Final line search alpha, max atom move = 1 5.52759e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32317 | 0.32317 | 0.32317 | 0.0 | 72.58 Neigh | 0.059361 | 0.059361 | 0.059361 | 0.0 | 13.33 Comm | 0.017325 | 0.017325 | 0.017325 | 0.0 | 3.89 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.13 Other | | 0.04469 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95107 -390.5119 -390.5119 67.697518 0.74837823 23.776435 178.56774 -390.5119 0 95200 -390.5121 -390.5121 4.1024534 2.0447251 8.2580853 2.0045498 -390.5121 0 95300 -390.51211 -390.51211 -2.2782834 -2.4817126 -1.5738153 -2.7793223 -390.51211 0 95400 -390.51211 -390.51211 0.022403278 0.33558641 -0.35288489 0.084508308 -390.51211 0 95500 -390.51212 -390.51212 -0.35070716 0.57947754 -2.0547176 0.42311861 -390.51212 0 95600 -390.51212 -390.51212 -0.0046493997 -0.04023618 0.027263841 -0.00097585916 -390.51212 0 95700 -390.51212 -390.51212 0.0016703074 0.0015340525 0.0022792565 0.0011976133 -390.51212 0 95800 -390.51212 -390.51212 7.5195811e-05 1.5032064e-07 -0.00011154512 0.00033698224 -390.51212 0 95900 -390.51212 -390.51212 2.2743174e-07 2.3832639e-06 -5.7346353e-07 -1.1275051e-06 -390.51212 0 95965 -390.51212 -390.51212 4.5223003e-07 6.6880194e-07 4.557294e-07 2.3215874e-07 -390.51212 0 Loop time of 0.615781 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511903847 -390.512115075 -390.512115075 Force two-norm initial, final = 0.219123 1.01857e-09 Force max component initial, final = 0.215105 8.05787e-10 Final line search alpha, max atom move = 1 8.05787e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48512 | 0.48512 | 0.48512 | 0.0 | 78.78 Neigh | 0.041745 | 0.041745 | 0.041745 | 0.0 | 6.78 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 3.62 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.14 Other | | 0.06563 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95965 -390.50277 -390.50277 52.972107 9.0128252 12.50544 137.39806 -390.50277 0 96000 -390.50284 -390.50284 4.4841677 3.3607776 8.2770933 1.8146321 -390.50284 0 96100 -390.50286 -390.50286 -0.28745792 -0.38489734 0.25919894 -0.73667537 -390.50286 0 96200 -390.50286 -390.50286 0.14985195 0.09070159 0.21286351 0.14599073 -390.50286 0 96300 -390.50286 -390.50286 -0.12552077 -0.23656392 -0.093462718 -0.046535659 -390.50286 0 96400 -390.50286 -390.50286 -0.027413124 0.023898012 -0.028858189 -0.077279194 -390.50286 0 96500 -390.50286 -390.50286 0.00071562344 -0.00035813169 0.0014428652 0.0010621368 -390.50286 0 96551 -390.50286 -390.50286 -0.0040534806 -0.010776459 -0.0055207101 0.0041367271 -390.50286 0 Loop time of 0.413787 on 1 procs for 586 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502765709 -390.502861583 -390.502861583 Force two-norm initial, final = 0.167321 1.54447e-05 Force max component initial, final = 0.165528 1.29843e-05 Final line search alpha, max atom move = 1 1.29843e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32479 | 0.32479 | 0.32479 | 0.0 | 78.49 Neigh | 0.031524 | 0.031524 | 0.031524 | 0.0 | 7.62 Comm | 0.014837 | 0.014837 | 0.014837 | 0.0 | 3.59 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.14 Other | | 0.04196 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96551 -390.49349 -390.49349 3.2857222 -66.217122 -3.2776099 79.351898 -390.49349 0 96600 -390.49355 -390.49355 -1.3871637 -2.3475761 0.61398394 -2.427899 -390.49355 0 96700 -390.49356 -390.49356 -0.3322056 -0.9003028 1.1180267 -1.2143407 -390.49356 0 96800 -390.49356 -390.49356 -0.25183186 -0.16994683 -0.46316249 -0.12238626 -390.49356 0 96829 -390.49356 -390.49356 0.00011108794 -0.0064140247 0.039238148 -0.032490859 -390.49356 0 Loop time of 0.233472 on 1 procs for 278 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493485015 -390.493560435 -390.493560435 Force two-norm initial, final = 0.126861 7.70891e-05 Force max component initial, final = 0.0956046 4.72748e-05 Final line search alpha, max atom move = 1 4.72748e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18187 | 0.18187 | 0.18187 | 0.0 | 77.90 Neigh | 0.017762 | 0.017762 | 0.017762 | 0.0 | 7.61 Comm | 0.0084491 | 0.0084491 | 0.0084491 | 0.0 | 3.62 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.14 Other | | 0.02497 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96829 -390.48857 -390.48857 -88.909084 -251.48876 -27.69283 12.454337 -390.48857 0 96900 -390.48887 -390.48887 -0.10843434 -0.13235259 0.0068136465 -0.19976407 -390.48887 0 97000 -390.48887 -390.48887 -0.055435899 0.01248905 -0.34576482 0.16696807 -390.48887 0 97100 -390.48887 -390.48887 0.13101519 0.15137267 0.096189592 0.14548329 -390.48887 0 97200 -390.48887 -390.48887 -0.0045153764 -0.0037192179 -0.0066757735 -0.0031511379 -390.48887 0 97300 -390.48887 -390.48887 -0.0045500553 0.0042463369 -0.010097865 -0.0077986383 -390.48887 0 97400 -390.48887 -390.48887 -0.0004379588 -0.00081138676 6.8082312e-05 -0.00057057194 -390.48887 0 97500 -390.48887 -390.48887 -0.0016850068 -0.0011250544 -0.0025394091 -0.0013905568 -390.48887 0 97600 -390.48887 -390.48887 0.00012980745 4.3041524e-05 0.00017028438 0.00017609645 -390.48887 0 97700 -390.48887 -390.48887 9.5718998e-07 5.5037785e-06 -8.5530058e-06 5.9207973e-06 -390.48887 0 97800 -390.48887 -390.48887 2.9998495e-08 -4.4653892e-08 1.5479074e-07 -2.0141359e-08 -390.48887 0 97900 -390.48887 -390.48887 -8.2861174e-09 -3.7905857e-08 1.5181446e-08 -2.1339411e-09 -390.48887 0 98000 -390.48887 -390.48887 7.4236775e-09 7.6916283e-09 1.1123529e-08 3.455875e-09 -390.48887 0 Loop time of 0.90914 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488569107 -390.488873438 -390.488873438 Force two-norm initial, final = 0.309525 1.70245e-11 Force max component initial, final = 0.302999 1.33988e-11 Final line search alpha, max atom move = 1 1.33988e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76771 | 0.76771 | 0.76771 | 0.0 | 84.44 Neigh | 0.0050998 | 0.0050998 | 0.0050998 | 0.0 | 0.56 Comm | 0.030379 | 0.030379 | 0.030379 | 0.0 | 3.34 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.15 Other | | 0.1044 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98000 -390.49091 -390.49091 -95.16866 -211.16037 -41.493172 -32.852434 -390.49091 0 98100 -390.49136 -390.49136 -2.0058115 -1.787159 -0.13481067 -4.0954647 -390.49136 0 98200 -390.49137 -390.49137 0.73464684 1.1411288 0.64261829 0.42019345 -390.49137 0 98300 -390.49137 -390.49137 -0.051159713 0.10509077 -0.06273498 -0.19583493 -390.49137 0 98400 -390.49137 -390.49137 0.19685549 -0.045581524 0.29486936 0.34127864 -390.49137 0 98500 -390.49137 -390.49137 0.036433081 0.082900414 0.070871954 -0.044473124 -390.49137 0 98600 -390.49137 -390.49137 0.071125158 0.080863902 0.064044531 0.068467041 -390.49137 0 98700 -390.49137 -390.49137 -0.0061370967 0.01839714 -0.0043140445 -0.032494386 -390.49137 0 98800 -390.49137 -390.49137 -0.0010658243 -0.0023059308 -0.0028567988 0.0019652567 -390.49137 0 98900 -390.49137 -390.49137 -0.0039391991 -0.0037142744 -0.0056552967 -0.0024480263 -390.49137 0 99000 -390.49137 -390.49137 -0.00013767977 -0.00033625444 3.215571e-05 -0.00010894057 -390.49137 0 99030 -390.49137 -390.49137 -0.0012019582 -0.0014272312 -0.0011974194 -0.00098122396 -390.49137 0 Loop time of 0.820547 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490912829 -390.491373833 -390.491373833 Force two-norm initial, final = 0.270678 2.96208e-06 Force max component initial, final = 0.254376 1.71951e-06 Final line search alpha, max atom move = 1 1.71951e-06 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67431 | 0.67431 | 0.67431 | 0.0 | 82.18 Neigh | 0.024755 | 0.024755 | 0.024755 | 0.0 | 3.02 Comm | 0.02819 | 0.02819 | 0.02819 | 0.0 | 3.44 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.15 Other | | 0.09191 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99030 -390.49866 -390.49866 -56.727215 -122.39076 -39.343759 -8.4471248 -390.49866 0 99100 -390.49906 -390.49906 -0.12184144 2.2321749 -1.0513442 -1.546355 -390.49906 0 99200 -390.49907 -390.49907 0.2048572 0.27655265 0.055103774 0.28291518 -390.49907 0 99300 -390.49907 -390.49907 0.042601884 0.090850385 -0.013240463 0.050195731 -390.49907 0 99400 -390.49907 -390.49907 -0.0052461101 -0.010287684 -0.003195292 -0.0022553542 -390.49907 0 99500 -390.49907 -390.49907 0.015762866 0.0065846253 0.012882389 0.027821584 -390.49907 0 99600 -390.49907 -390.49907 0.0014008155 0.00023519493 0.0020699012 0.0018973503 -390.49907 0 99660 -390.49907 -390.49907 0.00026357973 0.00095160073 -0.00026298404 0.0001021225 -390.49907 0 Loop time of 0.492189 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498660791 -390.499066092 -390.499066092 Force two-norm initial, final = 0.168659 1.31873e-06 Force max component initial, final = 0.147407 1.14623e-06 Final line search alpha, max atom move = 1 1.14623e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40454 | 0.40454 | 0.40454 | 0.0 | 82.19 Neigh | 0.013908 | 0.013908 | 0.013908 | 0.0 | 2.83 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 3.46 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.15 Other | | 0.05584 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99660 -390.50902 -390.50902 -20.283627 -54.633588 -38.149287 31.931994 -390.50902 0 99700 -390.50933 -390.50933 8.1508473 7.1745009 8.1403553 9.1376856 -390.50933 0 99800 -390.50933 -390.50933 -0.00080698775 -0.18681753 0.38216273 -0.19776617 -390.50933 0 99900 -390.50933 -390.50933 -0.14488202 -0.20344056 -0.12366682 -0.10753868 -390.50933 0 100000 -390.50933 -390.50933 0.010499081 0.012991282 0.016328892 0.0021770679 -390.50933 0 100100 -390.50933 -390.50933 0.00042526382 0.0010007164 -0.00050374648 0.00077882157 -390.50933 0 100190 -390.50933 -390.50933 -3.25227e-05 -3.4920134e-05 -3.3930463e-05 -2.8717504e-05 -390.50933 0 Loop time of 0.409044 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509023104 -390.509330996 -390.509330996 Force two-norm initial, final = 0.109823 6.81391e-08 Force max component initial, final = 0.0657942 4.20552e-08 Final line search alpha, max atom move = 1 4.20552e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34105 | 0.34105 | 0.34105 | 0.0 | 83.38 Neigh | 0.0065486 | 0.0065486 | 0.0065486 | 0.0 | 1.60 Comm | 0.013843 | 0.013843 | 0.013843 | 0.0 | 3.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.15 Other | | 0.0469 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100190 -390.51936 -390.51936 45.168182 16.572854 -19.520244 138.45194 -390.51936 0 100200 -390.51949 -390.51949 -26.798807 -18.063577 -28.567819 -33.765026 -390.51949 0 100300 -390.51957 -390.51957 -5.3043016 -1.2572361 -8.6061997 -6.049469 -390.51957 0 100400 -390.51957 -390.51957 -1.3932244 -0.50834892 -2.1578464 -1.5134779 -390.51957 0 100500 -390.51957 -390.51957 0.13827085 -0.022579313 0.20820931 0.22918255 -390.51957 0 100600 -390.51957 -390.51957 -0.10627257 -0.1011867 -0.066916828 -0.15071417 -390.51957 0 100700 -390.51957 -390.51957 0.32143226 0.32685076 0.17938076 0.45806526 -390.51957 0 100800 -390.51957 -390.51957 -0.0015147701 0.0062281306 -0.0058748234 -0.0048976175 -390.51957 0 100900 -390.51957 -390.51957 0.0010262297 0.0010474027 0.0012255288 0.00080575754 -390.51957 0 101000 -390.51957 -390.51957 0.00058293303 0.00049048416 0.00060068751 0.00065762741 -390.51957 0 101100 -390.51957 -390.51957 6.784351e-06 7.6588812e-06 1.4938518e-06 1.120032e-05 -390.51957 0 101200 -390.51957 -390.51957 1.3606722e-06 5.2750892e-06 1.1125155e-05 -1.2318228e-05 -390.51957 0 101298 -390.51957 -390.51957 -1.9995117e-08 -1.0835865e-07 -2.6403426e-08 7.4776728e-08 -390.51957 0 Loop time of 0.726475 on 1 procs for 1108 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519355675 -390.519574799 -390.519574799 Force two-norm initial, final = 0.175343 2.61944e-10 Force max component initial, final = 0.166729 1.30504e-10 Final line search alpha, max atom move = 1 1.30504e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60753 | 0.60753 | 0.60753 | 0.0 | 83.63 Neigh | 0.015443 | 0.015443 | 0.015443 | 0.0 | 2.13 Comm | 0.024462 | 0.024462 | 0.024462 | 0.0 | 3.37 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.15 Other | | 0.07779 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101298 -390.52605 -390.52605 30.012485 32.860265 -19.55438 76.731568 -390.52605 0 101300 -390.52606 -390.52606 -11.121364 -13.493975 -0.69391147 -19.176206 -390.52606 0 101400 -390.5261 -390.5261 2.0551054 1.564993 2.852243 1.7480802 -390.5261 0 101500 -390.5261 -390.5261 0.19377621 -0.011845572 0.26524978 0.3279244 -390.5261 0 101600 -390.5261 -390.5261 0.25712904 0.23614598 0.25434023 0.2809009 -390.5261 0 101700 -390.52611 -390.52611 0.03402021 0.022093208 0.011824565 0.068142856 -390.52611 0 101800 -390.52611 -390.52611 0.0066135279 0.019689374 -0.002706046 0.0028572555 -390.52611 0 101900 -390.52611 -390.52611 0.015432588 0.0056969756 0.022122952 0.018477836 -390.52611 0 102000 -390.52611 -390.52611 0.011576919 0.0031018189 0.024717802 0.0069111368 -390.52611 0 102100 -390.52611 -390.52611 0.0011688721 0.028920617 -0.0093109179 -0.016103083 -390.52611 0 102200 -390.52611 -390.52611 -0.0032409106 -0.0030883861 -0.0039508961 -0.0026834497 -390.52611 0 102300 -390.52611 -390.52611 -0.00059311303 -0.0026597495 0.0036580309 -0.0027776204 -390.52611 0 102400 -390.52611 -390.52611 -0.0011471408 -0.00083523245 -0.0018370593 -0.00076913072 -390.52611 0 102500 -390.52611 -390.52611 -2.0347053e-07 -1.2653303e-06 4.4824138e-07 2.066773e-07 -390.52611 0 102576 -390.52611 -390.52611 -2.4676548e-08 1.3293391e-07 -1.4505006e-07 -6.1913493e-08 -390.52611 0 Loop time of 0.8501 on 1 procs for 1278 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526052675 -390.526105007 -390.526105007 Force two-norm initial, final = 0.106015 2.63535e-10 Force max component initial, final = 0.0924101 1.74706e-10 Final line search alpha, max atom move = 1 1.74706e-10 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71734 | 0.71734 | 0.71734 | 0.0 | 84.38 Neigh | 0.011114 | 0.011114 | 0.011114 | 0.0 | 1.31 Comm | 0.028152 | 0.028152 | 0.028152 | 0.0 | 3.31 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.15 Other | | 0.09201 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102576 -390.52553 -390.52553 -34.431798 3.6197136 -21.02447 -85.890639 -390.52553 0 102600 -390.52557 -390.52557 -3.1661893 -2.8600381 -4.3948543 -2.2436754 -390.52557 0 102700 -390.52559 -390.52559 0.67782227 1.168727 0.1428782 0.72186159 -390.52559 0 102800 -390.52559 -390.52559 0.64643416 0.63547608 0.93610325 0.36772315 -390.52559 0 102900 -390.52559 -390.52559 -0.41453443 -0.14866395 -0.3313864 -0.76355294 -390.52559 0 103000 -390.52559 -390.52559 0.028235968 0.031204263 0.025697122 0.02780652 -390.52559 0 103100 -390.52559 -390.52559 -0.050475182 -0.027952931 -0.087673401 -0.035799215 -390.52559 0 103200 -390.52559 -390.52559 -0.027209081 -0.034884985 -0.042523801 -0.0042184564 -390.52559 0 103300 -390.52559 -390.52559 -0.0089914181 -0.01662031 -0.0073045794 -0.0030493645 -390.52559 0 103400 -390.52559 -390.52559 -0.0053303352 -0.0071915523 -0.0014938163 -0.007305637 -390.52559 0 103500 -390.52559 -390.52559 -0.0014699863 -0.00050765701 -0.0042918937 0.00038959183 -390.52559 0 103600 -390.52559 -390.52559 -0.00059293938 -0.0020098676 0.0004704087 -0.00023935921 -390.52559 0 103649 -390.52559 -390.52559 0.00028894777 0.00040788064 0.00019245084 0.00026651183 -390.52559 0 Loop time of 0.754927 on 1 procs for 1073 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525531369 -390.525592142 -390.525592142 Force two-norm initial, final = 0.107027 9.01026e-07 Force max component initial, final = 0.103445 4.91176e-07 Final line search alpha, max atom move = 1 4.91176e-07 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63513 | 0.63513 | 0.63513 | 0.0 | 84.13 Neigh | 0.0096908 | 0.0096908 | 0.0096908 | 0.0 | 1.28 Comm | 0.025216 | 0.025216 | 0.025216 | 0.0 | 3.34 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.14 Other | | 0.08359 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103649 -390.51524 -390.51524 -31.089012 10.230829 -12.249069 -91.248796 -390.51524 0 103700 -390.51538 -390.51538 5.7564277 -6.9997593 17.289994 6.9790483 -390.51538 0 103800 -390.51539 -390.51539 0.47658441 0.28732213 0.44062495 0.70180616 -390.51539 0 103900 -390.51539 -390.51539 0.58851541 -0.0078974435 0.50163702 1.2718067 -390.51539 0 104000 -390.51539 -390.51539 0.019009539 0.01529922 0.022947985 0.018781412 -390.51539 0 104100 -390.51539 -390.51539 0.027530175 -0.016797019 0.16662914 -0.067241596 -390.51539 0 104200 -390.51539 -390.51539 -0.010395571 -0.009352973 -0.010898849 -0.01093489 -390.51539 0 104300 -390.51539 -390.51539 0.0017237982 -0.0037319286 0.0027609977 0.0061423255 -390.51539 0 104383 -390.51539 -390.51539 0.00011704184 0.00078042368 -0.00044520108 1.5902906e-05 -390.51539 0 Loop time of 0.518245 on 1 procs for 734 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51523954 -390.515392249 -390.515392249 Force two-norm initial, final = 0.119958 1.09341e-06 Force max component initial, final = 0.10989 9.39748e-07 Final line search alpha, max atom move = 1 9.39748e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42835 | 0.42835 | 0.42835 | 0.0 | 82.65 Neigh | 0.016008 | 0.016008 | 0.016008 | 0.0 | 3.09 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.38 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.14 Other | | 0.05549 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104383 -390.49436 -390.49436 35.591358 45.027856 11.119829 50.626389 -390.49436 0 104400 -390.49519 -390.49519 -52.74174 -49.736808 -39.633147 -68.855264 -390.49519 0 104500 -390.49522 -390.49522 -1.2443069 3.069025 -5.0630447 -1.7389008 -390.49522 0 104600 -390.49523 -390.49523 0.065841054 -0.73831051 -0.28556419 1.2213979 -390.49523 0 104700 -390.49523 -390.49523 -0.35131729 0.010325393 -0.94510774 -0.11916952 -390.49523 0 104798 -390.49523 -390.49523 0.0015736647 0.0098923592 -0.01429364 0.0091222744 -390.49523 0 Loop time of 0.307417 on 1 procs for 415 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494364956 -390.495226486 -390.495226486 Force two-norm initial, final = 0.127893 4.36276e-05 Force max component initial, final = 0.0609658 1.72146e-05 Final line search alpha, max atom move = 1 1.72146e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.245 | 0.245 | 0.245 | 0.0 | 79.70 Neigh | 0.01884 | 0.01884 | 0.01884 | 0.0 | 6.13 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 3.52 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.13 Other | | 0.03229 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104798 -390.46421 -390.46421 126.46544 84.336369 45.489108 249.57083 -390.46421 0 104800 -390.4643 -390.4643 -43.344182 -17.774764 57.282645 -169.54043 -390.4643 0 104900 -390.46697 -390.46697 15.632173 16.917229 1.3473513 28.631938 -390.46697 0 105000 -390.46706 -390.46706 3.5353925 5.4105889 1.6772641 3.5183243 -390.46706 0 105100 -390.46706 -390.46706 -0.21376156 -0.39762019 -0.45422951 0.21056503 -390.46706 0 105200 -390.46706 -390.46706 -0.23200505 -0.50124901 0.057425665 -0.25219181 -390.46706 0 105300 -390.46706 -390.46706 0.052665207 0.048496109 -0.10146073 0.21096024 -390.46706 0 105400 -390.46706 -390.46706 0.01986316 0.0036374965 0.036649351 0.019302634 -390.46706 0 105500 -390.46706 -390.46706 8.862698e-05 0.00035056623 -9.2091379e-05 7.4060933e-06 -390.46706 0 105580 -390.46706 -390.46706 -0.0014005965 -0.001350028 -0.0013142494 -0.0015375121 -390.46706 0 Loop time of 0.604183 on 1 procs for 782 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46420677 -390.467059796 -390.467059796 Force two-norm initial, final = 0.356852 2.93797e-06 Force max component initial, final = 0.300571 1.85151e-06 Final line search alpha, max atom move = 1 1.85151e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46343 | 0.46343 | 0.46343 | 0.0 | 76.70 Neigh | 0.056311 | 0.056311 | 0.056311 | 0.0 | 9.32 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 3.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.06118 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 164 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105580 -390.43105 -390.43105 183.66467 120.02011 69.7876 361.18629 -390.43105 0 105600 -390.43418 -390.43418 -295.62811 -383.79929 -326.01359 -177.07144 -390.43418 0 105700 -390.43482 -390.43482 1.9667935 13.160234 -5.4701691 -1.7896841 -390.43482 0 105800 -390.43488 -390.43488 1.4280471 1.0831777 4.8688436 -1.66788 -390.43488 0 105900 -390.43488 -390.43488 -0.14360002 -0.50521521 0.15008401 -0.075668853 -390.43488 0 106000 -390.43488 -390.43488 -0.072964175 -0.066505796 -0.052791566 -0.099595164 -390.43488 0 106100 -390.43488 -390.43488 0.090712793 0.12366507 0.0028174324 0.14565587 -390.43488 0 106200 -390.43488 -390.43488 -0.0018057964 0.006373545 -0.007803304 -0.0039876301 -390.43488 0 106300 -390.43488 -390.43488 -0.10763292 -0.10841456 -0.19442539 -0.020058828 -390.43488 0 106400 -390.43488 -390.43488 0.0040449243 -0.00034199778 0.0052103374 0.0072664333 -390.43488 0 106500 -390.43488 -390.43488 0.00043926945 0.0011380284 0.00021016738 -3.0387428e-05 -390.43488 0 106600 -390.43488 -390.43488 5.8189123e-06 5.0349613e-05 -1.0964186e-05 -2.1928691e-05 -390.43488 0 106700 -390.43488 -390.43488 1.320925e-07 -1.1500805e-06 -2.5752631e-07 1.8038843e-06 -390.43488 0 106800 -390.43488 -390.43488 -7.9988831e-09 -8.5629304e-09 -9.5315638e-09 -5.902155e-09 -390.43488 0 106900 -390.43488 -390.43488 1.5973553e-08 1.6673172e-08 1.5552094e-08 1.5695394e-08 -390.43488 0 106901 -390.43488 -390.43488 -2.7994453e-09 -1.6046824e-08 4.6758432e-09 2.9726453e-09 -390.43488 0 Loop time of 1.24051 on 1 procs for 1321 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431051351 -390.434881252 -390.434881252 Force two-norm initial, final = 0.503908 2.07826e-11 Force max component initial, final = 0.435147 1.93402e-11 Final line search alpha, max atom move = 1 1.93402e-11 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99176 | 0.99176 | 0.99176 | 0.0 | 79.95 Neigh | 0.069692 | 0.069692 | 0.069692 | 0.0 | 5.62 Comm | 0.037436 | 0.037436 | 0.037436 | 0.0 | 3.02 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.02 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.12 Other | | 0.1398 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 186 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106901 -390.39839 -390.39839 244.84164 163.78402 108.35895 462.38196 -390.39839 0 107000 -390.40319 -390.40319 6.6560104 19.13907 -3.0457606 3.8747218 -390.40319 0 107100 -390.40332 -390.40332 -6.9204755 -1.6415332 -9.1417162 -9.978177 -390.40332 0 107200 -390.40333 -390.40333 0.22244875 0.21916534 0.77700337 -0.32882245 -390.40333 0 107300 -390.40333 -390.40333 -3.9125676 -4.8406627 -5.6129018 -1.2841383 -390.40333 0 107400 -390.40333 -390.40333 -0.07135658 0.11551952 -0.11977901 -0.20981026 -390.40333 0 107415 -390.40333 -390.40333 -0.017264801 -0.0050177581 -0.016282574 -0.030494069 -390.40333 0 Loop time of 0.694266 on 1 procs for 514 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398387837 -390.40332728 -390.40332728 Force two-norm initial, final = 0.643149 7.24521e-05 Force max component initial, final = 0.557254 3.67502e-05 Final line search alpha, max atom move = 1 3.67502e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5146 | 0.5146 | 0.5146 | 0.0 | 74.12 Neigh | 0.073077 | 0.073077 | 0.073077 | 0.0 | 10.53 Comm | 0.03107 | 0.03107 | 0.03107 | 0.0 | 4.48 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.09 Other | | 0.07482 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107415 -390.37165 -390.37165 246.54807 159.84022 108.58231 471.22166 -390.37165 0 107500 -390.37616 -390.37616 15.66827 50.152234 -11.724122 8.5766995 -390.37616 0 107600 -390.37626 -390.37626 -31.676536 -62.765382 -11.652091 -20.612134 -390.37626 0 107700 -390.3763 -390.3763 -2.6048949 -2.0542347 -3.3180445 -2.4424055 -390.3763 0 107800 -390.3763 -390.3763 -0.91249786 -0.64646892 -1.8129221 -0.27810257 -390.3763 0 107900 -390.3763 -390.3763 -0.65073689 -0.60672395 -0.7271158 -0.61837091 -390.3763 0 108000 -390.3763 -390.3763 -0.016987841 -0.07919314 0.0089049516 0.019324666 -390.3763 0 108090 -390.3763 -390.3763 -0.016695087 -0.013547919 -0.0038146964 -0.032722644 -390.3763 0 Loop time of 1.03579 on 1 procs for 675 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371651297 -390.376299184 -390.376299184 Force two-norm initial, final = 0.650315 4.45509e-05 Force max component initial, final = 0.56818 3.9454e-05 Final line search alpha, max atom move = 1 3.9454e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78863 | 0.78863 | 0.78863 | 0.0 | 76.14 Neigh | 0.091913 | 0.091913 | 0.091913 | 0.0 | 8.87 Comm | 0.062875 | 0.062875 | 0.062875 | 0.0 | 6.07 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.08 Other | | 0.09143 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108090 -390.34931 -390.34931 229.22429 131.65569 96.353163 459.66402 -390.34931 0 108100 -390.35187 -390.35187 -527.41909 -738.33131 -651.32314 -192.60283 -390.35187 0 108200 -390.35336 -390.35336 -33.326308 40.842902 -39.761708 -101.06012 -390.35336 0 108300 -390.35349 -390.35349 2.7015658 6.192457 0.23147201 1.6807686 -390.35349 0 108400 -390.3535 -390.3535 4.1544272 3.066195 4.7968538 4.6002329 -390.3535 0 108500 -390.3535 -390.3535 1.439497 2.5369138 0.64221684 1.1393603 -390.3535 0 108600 -390.3535 -390.3535 -0.20340393 -0.54682366 -0.19997868 0.13659054 -390.3535 0 108700 -390.3535 -390.3535 0.058580114 0.015732949 0.08551654 0.074490853 -390.3535 0 108800 -390.3535 -390.3535 0.041034697 0.021859519 0.066820809 0.034423762 -390.3535 0 108900 -390.3535 -390.3535 -0.0077218237 -0.0068015369 -0.01719354 0.00082960592 -390.3535 0 109000 -390.3535 -390.3535 0.0042078691 0.0065964647 0.0044435906 0.001583552 -390.3535 0 109100 -390.3535 -390.3535 0.014403229 0.024357092 0.012895184 0.005957411 -390.3535 0 109200 -390.3535 -390.3535 -0.001490659 -0.00024275033 -0.0013604707 -0.0028687559 -390.3535 0 109300 -390.3535 -390.3535 -8.871761e-05 0.00067446466 -0.00023085743 -0.00070976006 -390.3535 0 109400 -390.3535 -390.3535 -1.8545903e-05 -2.0503625e-05 -1.5693187e-05 -1.9440897e-05 -390.3535 0 109500 -390.3535 -390.3535 -8.9852967e-09 7.8611455e-08 -7.3011197e-08 -3.2556149e-08 -390.3535 0 109600 -390.3535 -390.3535 1.4039776e-09 1.3868229e-09 3.2460213e-09 -4.2091152e-10 -390.3535 0 109632 -390.3535 -390.3535 8.3798722e-09 1.2542063e-08 8.6180598e-09 3.9794941e-09 -390.3535 0 Loop time of 2.12482 on 1 procs for 1542 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.34930748 -390.353500944 -390.353500944 Force two-norm initial, final = 0.621894 2.1145e-11 Force max component initial, final = 0.554477 1.51354e-11 Final line search alpha, max atom move = 1 1.51354e-11 Iterations, force evaluations = 1542 3084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6399 | 1.6399 | 1.6399 | 0.0 | 77.18 Neigh | 0.15743 | 0.15743 | 0.15743 | 0.0 | 7.41 Comm | 0.09495 | 0.09495 | 0.09495 | 0.0 | 4.47 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.02 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.07 Other | | 0.2308 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 246 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109632 -390.33005 -390.33005 163.68057 33.023511 58.4557 399.56249 -390.33005 0 109700 -390.33303 -390.33303 13.445839 21.0437 12.895065 6.3987521 -390.33303 0 109800 -390.33312 -390.33312 -19.264105 -49.348882 -13.27682 4.8333855 -390.33312 0 109900 -390.33314 -390.33314 -36.559181 -93.59135 -12.540286 -3.5459092 -390.33314 0 110000 -390.33317 -390.33317 0.22700503 -0.35562891 0.44521716 0.59142682 -390.33317 0 110100 -390.33317 -390.33317 -0.40832393 -0.50267678 0.041646895 -0.7639419 -390.33317 0 110200 -390.33317 -390.33317 -0.36677567 -0.47976896 -0.14138867 -0.47916938 -390.33317 0 110300 -390.33317 -390.33317 -0.36274016 -0.26506703 -0.9755721 0.15241865 -390.33317 0 110400 -390.33317 -390.33317 -0.043097976 0.19552219 -0.2617709 -0.063045215 -390.33317 0 110500 -390.33317 -390.33317 -0.014715593 -0.053115821 0.0046699176 0.0042991234 -390.33317 0 110600 -390.33317 -390.33317 -0.0034538114 -0.0049840433 -0.004242538 -0.0011348529 -390.33317 0 110674 -390.33317 -390.33317 -0.0074570806 -0.015834688 0.008051441 -0.014587995 -390.33317 0 Loop time of 1.09452 on 1 procs for 1042 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330048871 -390.333174936 -390.333174936 Force two-norm initial, final = 0.519155 3.04498e-05 Force max component initial, final = 0.482164 1.91161e-05 Final line search alpha, max atom move = 1 1.91161e-05 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83303 | 0.83303 | 0.83303 | 0.0 | 76.11 Neigh | 0.08573 | 0.08573 | 0.08573 | 0.0 | 7.83 Comm | 0.043122 | 0.043122 | 0.043122 | 0.0 | 3.94 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.09 Other | | 0.1314 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 240 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110674 -390.31203 -390.31203 160.28993 41.923823 68.583063 370.36291 -390.31203 0 110700 -390.31406 -390.31406 29.237 40.22998 29.061359 18.41966 -390.31406 0 110800 -390.31449 -390.31449 2.0449769 1.1436988 2.1087397 2.8824922 -390.31449 0 110900 -390.31452 -390.31452 -9.2603773 -24.138226 -9.2754324 5.632527 -390.31452 0 111000 -390.31453 -390.31453 1.2135366 6.0372366 0.44302927 -2.839656 -390.31453 0 111100 -390.31453 -390.31453 0.064062074 0.09260829 0.28712077 -0.18754284 -390.31453 0 111200 -390.31453 -390.31453 0.73532518 0.67658674 1.1084625 0.4209263 -390.31453 0 111300 -390.31453 -390.31453 -0.08132668 -0.20614037 -0.054792094 0.016952423 -390.31453 0 111400 -390.31453 -390.31453 0.15662196 0.29807234 0.1407854 0.031008151 -390.31453 0 111500 -390.31453 -390.31453 0.0054787952 0.045506649 0.022233307 -0.051303571 -390.31453 0 111600 -390.31453 -390.31453 -6.277622e-05 -0.00020974794 0.0001692676 -0.00014784832 -390.31453 0 111623 -390.31453 -390.31453 3.484541e-05 0.00018453917 0.00029696872 -0.00037697166 -390.31453 0 Loop time of 1.33676 on 1 procs for 949 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312031179 -390.314526599 -390.314526599 Force two-norm initial, final = 0.484276 9.33815e-07 Force max component initial, final = 0.447081 4.55038e-07 Final line search alpha, max atom move = 1 4.55038e-07 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 77.41 Neigh | 0.096992 | 0.096992 | 0.096992 | 0.0 | 7.26 Comm | 0.044756 | 0.044756 | 0.044756 | 0.0 | 3.35 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.07 Other | | 0.1592 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111623 -390.29616 -390.29616 160.50803 56.526338 81.044614 343.95315 -390.29616 0 111700 -390.29804 -390.29804 21.909598 50.798727 27.756157 -12.826091 -390.29804 0 111800 -390.29812 -390.29812 2.3255821 18.414735 -3.0021452 -8.4358435 -390.29812 0 111900 -390.29813 -390.29813 -6.0244315 -11.992014 -5.5059776 -0.57530295 -390.29813 0 112000 -390.29813 -390.29813 -0.18746336 -0.27876074 -0.17633203 -0.10729732 -390.29813 0 112100 -390.29813 -390.29813 0.28181368 0.40150144 0.29674303 0.14719657 -390.29813 0 112200 -390.29813 -390.29813 -0.60374525 -0.49631342 -0.92995929 -0.38496304 -390.29813 0 112300 -390.29813 -390.29813 0.012259454 0.010650196 0.016846861 0.0092813049 -390.29813 0 112400 -390.29813 -390.29813 -0.011377025 0.061802247 -0.02431474 -0.071618582 -390.29813 0 112500 -390.29813 -390.29813 -0.0058256454 -0.0042563578 -0.0095137899 -0.0037067886 -390.29813 0 112600 -390.29813 -390.29813 -0.00064738405 0.0011785124 0.0024585992 -0.0055792637 -390.29813 0 112700 -390.29813 -390.29813 0.00046733983 0.00043716791 0.00050793231 0.00045691928 -390.29813 0 112800 -390.29813 -390.29813 1.1773303e-05 2.8475045e-05 5.9690274e-06 8.7583602e-07 -390.29813 0 112900 -390.29813 -390.29813 9.2164667e-08 1.0303404e-07 1.4450037e-07 2.895959e-08 -390.29813 0 112910 -390.29813 -390.29813 5.3676748e-07 6.9586099e-07 2.3478259e-07 6.7965888e-07 -390.29813 0 Loop time of 1.36131 on 1 procs for 1287 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.296161907 -390.298133571 -390.298133571 Force two-norm initial, final = 0.455383 1.22075e-09 Force max component initial, final = 0.41532 8.40508e-10 Final line search alpha, max atom move = 1 8.40508e-10 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 74.35 Neigh | 0.17226 | 0.17226 | 0.17226 | 0.0 | 12.65 Comm | 0.032939 | 0.032939 | 0.032939 | 0.0 | 2.42 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.09 Other | | 0.1426 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 215 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112910 -390.28319 -390.28319 155.55505 77.232165 92.198414 297.23457 -390.28319 0 113000 -390.28465 -390.28465 -13.208479 -16.040308 -12.728708 -10.856422 -390.28465 0 113100 -390.28473 -390.28473 5.9731704 -6.7820916 7.90596 16.795643 -390.28473 0 113200 -390.28474 -390.28474 5.3003183 8.0626429 4.9893766 2.8489354 -390.28474 0 113300 -390.28474 -390.28474 -2.6248203 -4.6692015 -2.1048794 -1.1003799 -390.28474 0 113400 -390.28474 -390.28474 -0.018369245 0.22969726 -0.20512778 -0.079677215 -390.28474 0 113500 -390.28474 -390.28474 -0.16893305 -0.18749539 -0.2089325 -0.11037126 -390.28474 0 113600 -390.28474 -390.28474 -0.20637255 -0.24863452 -0.30289004 -0.067593075 -390.28474 0 113700 -390.28474 -390.28474 0.00014978143 -0.054775335 0.052574144 0.0026505353 -390.28474 0 113770 -390.28474 -390.28474 0.0027652112 0.0026774975 0.00030370025 0.0053144359 -390.28474 0 Loop time of 0.852615 on 1 procs for 860 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283191944 -390.284744434 -390.284744434 Force two-norm initial, final = 0.406356 1.8128e-05 Force max component initial, final = 0.359004 6.41912e-06 Final line search alpha, max atom move = 1 6.41912e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55976 | 0.55976 | 0.55976 | 0.0 | 65.65 Neigh | 0.16198 | 0.16198 | 0.16198 | 0.0 | 19.00 Comm | 0.040993 | 0.040993 | 0.040993 | 0.0 | 4.81 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Other | | 0.08893 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 266 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113770 -390.27363 -390.27363 132.02834 97.884879 55.035362 243.16477 -390.27363 0 113800 -390.27447 -390.27447 44.372446 90.647052 41.338818 1.1314671 -390.27447 0 113900 -390.27461 -390.27461 1.8116399 4.7985947 1.3266466 -0.69032147 -390.27461 0 114000 -390.27462 -390.27462 0.22851001 3.5769571 -0.34217258 -2.5492545 -390.27462 0 114100 -390.27462 -390.27462 -0.23562861 -1.5563808 0.014730612 0.83476439 -390.27462 0 114200 -390.27462 -390.27462 -0.10996905 -0.13557059 -0.10540954 -0.088927009 -390.27462 0 114300 -390.27462 -390.27462 -0.0039336847 -0.03900547 0.30618286 -0.27897844 -390.27462 0 114400 -390.27462 -390.27462 0.050926955 0.072378485 -0.016758904 0.097161285 -390.27462 0 114500 -390.27462 -390.27462 0.044693784 -0.0057837807 0.003587169 0.13627797 -390.27462 0 114600 -390.27462 -390.27462 -0.0004635493 -0.0012921724 -1.6174742e-05 -8.2300796e-05 -390.27462 0 114700 -390.27462 -390.27462 1.9568605e-07 -9.2726788e-06 2.077472e-06 7.782265e-06 -390.27462 0 114800 -390.27462 -390.27462 2.7437954e-07 1.6185247e-07 3.2704354e-07 3.342426e-07 -390.27462 0 114900 -390.27462 -390.27462 2.0684658e-08 2.0330828e-08 2.2194406e-08 1.952874e-08 -390.27462 0 115000 -390.27462 -390.27462 -3.8001937e-09 -2.5144479e-08 -1.2543293e-08 2.6287191e-08 -390.27462 0 115017 -390.27462 -390.27462 -8.9243753e-09 8.3744205e-11 -1.3293269e-08 -1.3563601e-08 -390.27462 0 Loop time of 1.60575 on 1 procs for 1247 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273634773 -390.274624704 -390.274624704 Force two-norm initial, final = 0.338618 2.32417e-11 Force max component initial, final = 0.293784 1.63873e-11 Final line search alpha, max atom move = 1 1.63873e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 79.22 Neigh | 0.066444 | 0.066444 | 0.066444 | 0.0 | 4.14 Comm | 0.055318 | 0.055318 | 0.055318 | 0.0 | 3.45 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.08 Other | | 0.2104 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115017 -390.26687 -390.26687 123.83763 126.75273 43.131005 201.62914 -390.26687 0 115100 -390.26749 -390.26749 -14.219762 -34.094718 -9.2380162 0.67344728 -390.26749 0 115200 -390.2675 -390.2675 0.10312647 -5.4701879 1.0823991 4.6971683 -390.2675 0 115300 -390.2675 -390.2675 -0.83544179 -2.5682049 -0.67846758 0.74034715 -390.2675 0 115400 -390.2675 -390.2675 0.029257437 0.028610459 0.11134055 -0.052178701 -390.2675 0 115500 -390.2675 -390.2675 0.033699723 0.10438917 0.067534093 -0.070824094 -390.2675 0 115600 -390.2675 -390.2675 -0.075957144 -0.10316669 -0.085016923 -0.039687819 -390.2675 0 115700 -390.2675 -390.2675 0.00380255 0.0053295921 0.0048415458 0.0012365122 -390.2675 0 115800 -390.2675 -390.2675 -0.00029079846 -0.0005633217 -0.00054312214 0.00023404846 -390.2675 0 115900 -390.2675 -390.2675 -2.5071782e-06 5.1867231e-06 -9.8389016e-06 -2.869356e-06 -390.2675 0 116000 -390.2675 -390.2675 3.2492873e-10 9.7108419e-09 -8.9401218e-10 -7.8420435e-09 -390.2675 0 116100 -390.2675 -390.2675 1.1953442e-09 1.047118e-08 2.0337879e-08 -2.7223026e-08 -390.2675 0 116104 -390.2675 -390.2675 -1.2098867e-08 -1.1681378e-08 -1.2904427e-08 -1.1710797e-08 -390.2675 0 Loop time of 1.03019 on 1 procs for 1087 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266873561 -390.26750295 -390.26750295 Force two-norm initial, final = 0.303413 2.57639e-11 Force max component initial, final = 0.243654 1.55972e-11 Final line search alpha, max atom move = 1 1.55972e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83216 | 0.83216 | 0.83216 | 0.0 | 80.78 Neigh | 0.061543 | 0.061543 | 0.061543 | 0.0 | 5.97 Comm | 0.030008 | 0.030008 | 0.030008 | 0.0 | 2.91 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.11 Other | | 0.1051 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116104 -390.2637 -390.2637 131.22055 175.14095 51.426499 167.09421 -390.2637 0 116200 -390.26414 -390.26414 15.823063 6.1366776 29.175914 12.156596 -390.26414 0 116300 -390.26416 -390.26416 3.4285367 6.1536149 1.9936646 2.1383306 -390.26416 0 116400 -390.26416 -390.26416 -0.37547896 -2.4396462 0.72833004 0.58487929 -390.26416 0 116500 -390.26416 -390.26416 -0.39637771 -0.37343934 -0.21445477 -0.60123902 -390.26416 0 116600 -390.26416 -390.26416 -0.50816926 -0.63542781 -0.61194679 -0.27713317 -390.26416 0 116700 -390.26416 -390.26416 0.015121223 0.014231539 0.048024765 -0.016892636 -390.26416 0 116800 -390.26416 -390.26416 0.010222644 -0.0086462718 0.030834715 0.0084794872 -390.26416 0 116900 -390.26416 -390.26416 0.00085221348 0.0012652714 0.00082518474 0.00046618434 -390.26416 0 117000 -390.26416 -390.26416 -0.00055017744 -0.00065603706 -0.00044113568 -0.00055335958 -390.26416 0 117100 -390.26416 -390.26416 5.7307743e-05 -1.031529e-05 -5.0866266e-05 0.00023310478 -390.26416 0 117200 -390.26416 -390.26416 6.3453565e-05 8.2322045e-05 4.9322647e-05 5.8716003e-05 -390.26416 0 117202 -390.26416 -390.26416 -1.8236439e-05 -6.0341309e-06 -2.7362119e-05 -2.1313067e-05 -390.26416 0 Loop time of 0.883444 on 1 procs for 1098 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263702472 -390.264160978 -390.264160978 Force two-norm initial, final = 0.305812 4.28666e-08 Force max component initial, final = 0.211677 3.30786e-08 Final line search alpha, max atom move = 1 3.30786e-08 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69841 | 0.69841 | 0.69841 | 0.0 | 79.06 Neigh | 0.030749 | 0.030749 | 0.030749 | 0.0 | 3.48 Comm | 0.029163 | 0.029163 | 0.029163 | 0.0 | 3.30 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.13 Other | | 0.1237 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117202 -390.26437 -390.26437 82.875549 97.222368 59.547253 91.857025 -390.26437 0 117300 -390.26451 -390.26451 0.55082174 6.9799116 -6.1399917 0.81254535 -390.26451 0 117400 -390.26451 -390.26451 -1.131355 -1.5084752 -1.004477 -0.88111278 -390.26451 0 117500 -390.26451 -390.26451 0.53774018 0.72789703 0.6387761 0.24654741 -390.26451 0 117600 -390.26451 -390.26451 -0.097760504 -0.17886257 -0.094822556 -0.019596382 -390.26451 0 117700 -390.26451 -390.26451 0.011504706 0.010470317 0.057527689 -0.033483888 -390.26451 0 117800 -390.26451 -390.26451 -0.01635069 0.0070491717 -0.024311172 -0.031790071 -390.26451 0 117900 -390.26451 -390.26451 -0.0073528863 -0.0044425164 -0.011847402 -0.0057687406 -390.26451 0 118000 -390.26451 -390.26451 -5.7971249e-05 -0.00023284563 -0.00027609436 0.00033502624 -390.26451 0 118100 -390.26451 -390.26451 -9.7681554e-05 -0.00013593337 -8.89321e-07 -0.00015622197 -390.26451 0 118200 -390.26451 -390.26451 -9.6341738e-05 -0.00013346325 -0.00010603303 -4.9528935e-05 -390.26451 0 118300 -390.26451 -390.26451 -7.3804011e-05 -9.9278269e-05 -7.045784e-05 -5.1675923e-05 -390.26451 0 118400 -390.26451 -390.26451 -6.3672545e-05 -7.7221751e-05 -0.00013668805 2.2892164e-05 -390.26451 0 118473 -390.26451 -390.26451 1.487497e-05 1.3253561e-05 1.3759907e-05 1.7611442e-05 -390.26451 0 Loop time of 1.2646 on 1 procs for 1271 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264374729 -390.264510879 -390.264510879 Force two-norm initial, final = 0.180422 4.56111e-08 Force max component initial, final = 0.11753 2.12917e-08 Final line search alpha, max atom move = 1 2.12917e-08 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0618 | 1.0618 | 1.0618 | 0.0 | 83.97 Neigh | 0.017289 | 0.017289 | 0.017289 | 0.0 | 1.37 Comm | 0.032287 | 0.032287 | 0.032287 | 0.0 | 2.55 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.11 Other | | 0.1515 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118473 -390.26453 -390.26453 4.3461663 10.904244 -2.998542 5.1327967 -390.26453 0 118500 -390.26453 -390.26453 1.1098949 0.76428675 1.1510139 1.414384 -390.26453 0 118600 -390.26453 -390.26453 -0.005562485 -0.0074214628 0.0066610496 -0.015927042 -390.26453 0 118700 -390.26453 -390.26453 0.0033528645 0.0018862675 0.0075445235 0.00062780263 -390.26453 0 118800 -390.26453 -390.26453 0.0013250927 0.0035893221 -0.00058585868 0.00097181459 -390.26453 0 118842 -390.26453 -390.26453 1.3437879e-05 0.00089599641 -0.00013427314 -0.00072140963 -390.26453 0 Loop time of 0.438298 on 1 procs for 369 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264534303 -390.264534699 -390.264534699 Force two-norm initial, final = 0.0151219 1.77165e-06 Force max component initial, final = 0.0131834 1.08327e-06 Final line search alpha, max atom move = 1 1.08327e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37269 | 0.37269 | 0.37269 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084484 | 0.0084484 | 0.0084484 | 0.0 | 1.93 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.08 Other | | 0.05672 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118842 -390.26396 -390.26396 -76.22222 -62.044008 -80.295369 -86.327284 -390.26396 0 118900 -390.26406 -390.26406 -9.3927158 -8.9195161 -14.340367 -4.9182641 -390.26406 0 119000 -390.26407 -390.26407 6.2096552 7.7476362 5.2135994 5.6677302 -390.26407 0 119100 -390.26407 -390.26407 0.10677172 0.20476051 -0.057601424 0.17315606 -390.26407 0 119200 -390.26407 -390.26407 0.1989823 0.25077201 0.16110809 0.18506681 -390.26407 0 119300 -390.26407 -390.26407 0.056233953 0.047818317 0.12175646 -0.00087291849 -390.26407 0 119400 -390.26407 -390.26407 0.038875199 0.089188153 0.028512554 -0.0010751097 -390.26407 0 119500 -390.26407 -390.26407 -0.0016823018 0.00010805206 -0.0062445593 0.0010896019 -390.26407 0 119600 -390.26407 -390.26407 -2.1053657e-06 -1.1122517e-05 6.2604473e-05 -5.7798053e-05 -390.26407 0 119700 -390.26407 -390.26407 -1.8634775e-05 -1.9335906e-05 -1.9680297e-05 -1.6888123e-05 -390.26407 0 119777 -390.26407 -390.26407 2.2800317e-07 2.9135209e-07 2.5616176e-07 1.3649566e-07 -390.26407 0 Loop time of 0.971978 on 1 procs for 935 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263962972 -390.264071012 -390.264071012 Force two-norm initial, final = 0.164266 5.64102e-10 Force max component initial, final = 0.104372 3.52224e-10 Final line search alpha, max atom move = 1 3.52224e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7902 | 0.7902 | 0.7902 | 0.0 | 81.30 Neigh | 0.015076 | 0.015076 | 0.015076 | 0.0 | 1.55 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 2.23 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.09 Other | | 0.144 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119777 -390.26669 -390.26669 -127.75853 -161.5998 -67.661982 -154.01381 -390.26669 0 119800 -390.26697 -390.26697 -40.659571 -41.779272 -48.617511 -31.581929 -390.26697 0 119900 -390.26713 -390.26713 4.9230725 3.1142913 7.0452402 4.609686 -390.26713 0 120000 -390.26716 -390.26716 1.1606458 5.522939 -0.2507857 -1.7902158 -390.26716 0 120100 -390.26716 -390.26716 -3.2333224 -0.22803786 -5.0970255 -4.3749039 -390.26716 0 120200 -390.26716 -390.26716 -0.54962921 -0.28622667 -0.26340545 -1.0992555 -390.26716 0 120300 -390.26716 -390.26716 -0.033644388 -0.043072868 -0.033557287 -0.024303008 -390.26716 0 120400 -390.26716 -390.26716 -0.12680548 -0.44310867 0.062616328 7.5898777e-05 -390.26716 0 120500 -390.26716 -390.26716 0.0048196383 -0.0029451545 0.014986604 0.002417465 -390.26716 0 120600 -390.26716 -390.26716 -0.0028261983 -0.0036185553 -0.0036959382 -0.0011641014 -390.26716 0 120700 -390.26716 -390.26716 -0.0040946546 -0.0036764261 -0.004099048 -0.0045084895 -390.26716 0 120800 -390.26716 -390.26716 -0.0017559657 0.00028191422 -0.0031302334 -0.0024195779 -390.26716 0 120877 -390.26716 -390.26716 0.0010069378 -0.0025379566 0.0030678893 0.0024908806 -390.26716 0 Loop time of 1.05864 on 1 procs for 1100 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266687948 -390.26716294 -390.26716294 Force two-norm initial, final = 0.288343 5.78573e-06 Force max component initial, final = 0.195358 3.70788e-06 Final line search alpha, max atom move = 1 3.70788e-06 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89907 | 0.89907 | 0.89907 | 0.0 | 84.93 Neigh | 0.026352 | 0.026352 | 0.026352 | 0.0 | 2.49 Comm | 0.040762 | 0.040762 | 0.040762 | 0.0 | 3.85 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.09 Other | | 0.09129 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120877 -390.27367 -390.27367 -118.50396 -115.02173 -61.203259 -179.28689 -390.27367 0 120900 -390.27418 -390.27418 -46.740611 -87.86759 -22.138243 -30.215999 -390.27418 0 121000 -390.27422 -390.27422 4.4880847 11.557091 1.59167 0.31549328 -390.27422 0 121100 -390.27423 -390.27423 10.385807 19.471972 8.4023848 3.2830634 -390.27423 0 121200 -390.27424 -390.27424 -0.57761956 0.2879292 -0.79382625 -1.2269616 -390.27424 0 121300 -390.27424 -390.27424 0.0012459415 -0.0021556513 -0.020576203 0.026469679 -390.27424 0 121400 -390.27424 -390.27424 1.1152234 1.2889475 1.1458435 0.91087911 -390.27424 0 121500 -390.27424 -390.27424 0.043133374 0.066549154 0.045471752 0.017379215 -390.27424 0 121600 -390.27424 -390.27424 0.007961003 0.017727168 0.0062141574 -5.8316818e-05 -390.27424 0 121700 -390.27424 -390.27424 -0.00091106921 -0.0013246853 -0.002335807 0.00092728465 -390.27424 0 121800 -390.27424 -390.27424 -0.00076388661 -0.0015516119 0.00015737395 -0.00089742186 -390.27424 0 121879 -390.27424 -390.27424 0.0017247669 0.0023840074 0.0026701585 0.00012013485 -390.27424 0 Loop time of 0.761694 on 1 procs for 1002 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273670715 -390.274237845 -390.274237845 Force two-norm initial, final = 0.277888 5.0484e-06 Force max component initial, final = 0.216689 3.22665e-06 Final line search alpha, max atom move = 1 3.22665e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62446 | 0.62446 | 0.62446 | 0.0 | 81.98 Neigh | 0.032572 | 0.032572 | 0.032572 | 0.0 | 4.28 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 3.01 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.12 Other | | 0.08064 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121879 -390.28366 -390.28366 -112.09529 -78.347715 -52.992017 -204.94613 -390.28366 0 121900 -390.28442 -390.28442 26.455716 1.2142964 7.0101345 71.142719 -390.28442 0 122000 -390.28451 -390.28451 4.2775305 11.196156 -1.6164015 3.2528374 -390.28451 0 122100 -390.28452 -390.28452 -4.9219356 -4.4998746 -5.3661301 -4.8998022 -390.28452 0 122200 -390.28453 -390.28453 0.025185502 -0.49188286 1.1115929 -0.54415349 -390.28453 0 122300 -390.28453 -390.28453 -0.26311332 -0.57776909 -0.34483286 0.13326199 -390.28453 0 122400 -390.28453 -390.28453 -0.43816079 0.060299211 -0.97149639 -0.4032852 -390.28453 0 122500 -390.28453 -390.28453 0.17974133 0.23016337 -0.0089046286 0.31796525 -390.28453 0 122600 -390.28453 -390.28453 -0.51045683 -0.15752909 -0.6950655 -0.6787759 -390.28453 0 122647 -390.28453 -390.28453 0.0017547843 0.0021439155 0.0023148268 0.00080561051 -390.28453 0 Loop time of 0.757101 on 1 procs for 768 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283659858 -390.284526406 -390.284526406 Force two-norm initial, final = 0.286676 6.14369e-06 Force max component initial, final = 0.247664 2.79675e-06 Final line search alpha, max atom move = 1 2.79675e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61146 | 0.61146 | 0.61146 | 0.0 | 80.76 Neigh | 0.050291 | 0.050291 | 0.050291 | 0.0 | 6.64 Comm | 0.018359 | 0.018359 | 0.018359 | 0.0 | 2.42 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.09 Other | | 0.07614 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122647 -390.2969 -390.2969 -139.96351 -59.668809 -112.03923 -248.18249 -390.2969 0 122700 -390.29817 -390.29817 -30.459782 -39.275503 -23.182215 -28.921629 -390.29817 0 122800 -390.29826 -390.29826 8.2317425 34.83074 -1.1107983 -9.0247139 -390.29826 0 122900 -390.29828 -390.29828 -7.5816192 -6.0255158 -9.3027681 -7.4165737 -390.29828 0 123000 -390.29828 -390.29828 0.45763678 0.15230989 0.65020996 0.57039048 -390.29828 0 123100 -390.29828 -390.29828 0.67606369 1.2070376 0.62592334 0.1952301 -390.29828 0 123200 -390.29828 -390.29828 -0.033703235 0.083853985 -0.088613215 -0.096350476 -390.29828 0 123300 -390.29828 -390.29828 -1.1201758 -1.2169202 -2.0252901 -0.1183172 -390.29828 0 123400 -390.29828 -390.29828 -0.18588088 -0.070059291 -0.29396121 -0.19362214 -390.29828 0 123500 -390.29828 -390.29828 -0.0074947557 0.038966922 -0.036258741 -0.025192448 -390.29828 0 123600 -390.29828 -390.29828 -0.032125731 -0.037849894 -0.046078036 -0.012449263 -390.29828 0 123700 -390.29828 -390.29828 -0.0031540364 -0.0032223436 -0.00041266646 -0.0058270992 -390.29828 0 123800 -390.29828 -390.29828 -0.00117032 0.002005507 -0.0034771789 -0.0020392881 -390.29828 0 123900 -390.29828 -390.29828 -0.00056531399 -0.00042893376 0.00029772707 -0.0015647353 -390.29828 0 124000 -390.29828 -390.29828 -0.00057566071 -0.000119508 -0.0013074511 -0.00030002299 -390.29828 0 124017 -390.29828 -390.29828 5.8372861e-05 0.00022401958 -8.9717499e-05 4.0816499e-05 -390.29828 0 Loop time of 1.50185 on 1 procs for 1370 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.296897219 -390.298280117 -390.298280117 Force two-norm initial, final = 0.354021 3.59751e-07 Force max component initial, final = 0.299851 2.70574e-07 Final line search alpha, max atom move = 1 2.70574e-07 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 82.54 Neigh | 0.051368 | 0.051368 | 0.051368 | 0.0 | 3.42 Comm | 0.055501 | 0.055501 | 0.055501 | 0.0 | 3.70 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.08 Other | | 0.1539 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124017 -390.31362 -390.31362 -133.95897 -33.187502 -96.135049 -272.55437 -390.31362 0 124100 -390.31527 -390.31527 4.7730381 -2.5185529 15.501219 1.3364485 -390.31527 0 124200 -390.31535 -390.31535 -3.3099162 -7.7660109 1.0331476 -3.1968852 -390.31535 0 124300 -390.31537 -390.31537 1.8651385 3.4367311 0.57647488 1.5822096 -390.31537 0 124400 -390.31537 -390.31537 1.303335 0.11249893 2.7824438 1.0150622 -390.31537 0 124500 -390.31537 -390.31537 -0.31791669 -0.22520549 -0.5056524 -0.22289219 -390.31537 0 124600 -390.31537 -390.31537 0.21867711 0.39826861 0.16456549 0.09319725 -390.31537 0 124700 -390.31537 -390.31537 0.12311592 0.45931427 0.1004949 -0.19046142 -390.31537 0 124800 -390.31537 -390.31537 -0.018322868 -0.0077590426 0.031058332 -0.078267893 -390.31537 0 124885 -390.31537 -390.31537 0.0097454069 0.0094985918 0.0084925231 0.011245106 -390.31537 0 Loop time of 0.856958 on 1 procs for 868 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313620519 -390.315371819 -390.315371819 Force two-norm initial, final = 0.37281 2.16691e-05 Force max component initial, final = 0.329203 1.35827e-05 Final line search alpha, max atom move = 1 1.35827e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72769 | 0.72769 | 0.72769 | 0.0 | 84.92 Neigh | 0.014207 | 0.014207 | 0.014207 | 0.0 | 1.66 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 2.40 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.10 Other | | 0.09351 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 41 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124885 -390.33304 -390.33304 -129.84823 -17.275466 -89.685532 -282.58369 -390.33304 0 124900 -390.33471 -390.33471 -41.256108 -93.457483 -71.531751 41.220911 -390.33471 0 125000 -390.33505 -390.33505 12.886151 4.0181846 15.03982 19.600448 -390.33505 0 125100 -390.33508 -390.33508 -5.6806675 5.3233855 -23.143232 0.7778435 -390.33508 0 125200 -390.33509 -390.33509 1.3808958 -0.03994933 3.7666486 0.41598823 -390.33509 0 125300 -390.33509 -390.33509 0.80707614 0.93836838 0.78021596 0.70264408 -390.33509 0 125400 -390.33509 -390.33509 2.3497593 1.2952141 4.6889775 1.0650864 -390.33509 0 125500 -390.33509 -390.33509 0.080625813 0.16233353 0.028706428 0.050837483 -390.33509 0 125600 -390.33509 -390.33509 -0.0037161385 -0.0056701784 -0.0022682042 -0.0032100329 -390.33509 0 125700 -390.33509 -390.33509 -0.0060926115 -0.0051913422 -0.009293193 -0.0037932993 -390.33509 0 125800 -390.33509 -390.33509 0.00012367164 0.00014313674 0.00012730517 0.00010057303 -390.33509 0 125900 -390.33509 -390.33509 -5.2432719e-05 -5.3800461e-05 -6.9888311e-05 -3.3609386e-05 -390.33509 0 125901 -390.33509 -390.33509 3.6266617e-07 -2.8482418e-05 1.4615138e-05 1.4955278e-05 -390.33509 0 Loop time of 1.21631 on 1 procs for 1016 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333042829 -390.335088795 -390.335088795 Force two-norm initial, final = 0.382705 4.31396e-08 Force max component initial, final = 0.341226 3.43811e-08 Final line search alpha, max atom move = 1 3.43811e-08 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96729 | 0.96729 | 0.96729 | 0.0 | 79.53 Neigh | 0.057351 | 0.057351 | 0.057351 | 0.0 | 4.72 Comm | 0.043887 | 0.043887 | 0.043887 | 0.0 | 3.61 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.10 Other | | 0.1464 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 86 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125901 -390.35403 -390.35403 -177.28202 -33.542511 -76.992232 -421.3113 -390.35403 0 126000 -390.35739 -390.35739 -26.693106 -25.217966 -39.372913 -15.48844 -390.35739 0 126100 -390.35747 -390.35747 -11.44353 -17.102265 -3.7383621 -13.489962 -390.35747 0 126200 -390.35749 -390.35749 7.0223864 -3.557139 18.759721 5.8645769 -390.35749 0 126300 -390.35749 -390.35749 -2.7195973 0.92509157 -8.6175681 -0.46631541 -390.35749 0 126400 -390.3575 -390.3575 0.087272018 0.22574045 -0.15027032 0.18634593 -390.3575 0 126500 -390.3575 -390.3575 -0.052569927 -0.091411073 -0.14160295 0.075304239 -390.3575 0 126600 -390.3575 -390.3575 -0.038211974 -0.1689807 -0.0067087285 0.061053507 -390.3575 0 126700 -390.3575 -390.3575 -0.14199553 -0.18510004 -0.11220835 -0.12867821 -390.3575 0 126800 -390.3575 -390.3575 0.0050361578 -0.050421357 0.082165032 -0.016635201 -390.3575 0 126900 -390.3575 -390.3575 0.0011073282 0.0009888821 0.00374753 -0.0014144275 -390.3575 0 127000 -390.3575 -390.3575 6.4598121e-05 0.00018817944 5.9167006e-05 -5.3552077e-05 -390.3575 0 127100 -390.3575 -390.3575 2.9732898e-07 -1.5217096e-05 2.0285578e-05 -4.1764952e-06 -390.3575 0 127200 -390.3575 -390.3575 9.2278156e-08 3.5205334e-07 3.9723249e-08 -1.1494212e-07 -390.3575 0 127300 -390.3575 -390.3575 9.9992657e-09 -7.8618168e-09 1.83878e-08 1.9471814e-08 -390.3575 0 127320 -390.3575 -390.3575 5.1328064e-09 4.2066096e-09 7.5177264e-09 3.6740833e-09 -390.3575 0 Loop time of 1.85504 on 1 procs for 1419 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.3540298 -390.357499175 -390.357499175 Force two-norm initial, final = 0.540802 1.39627e-11 Force max component initial, final = 0.508607 9.07113e-12 Final line search alpha, max atom move = 1 9.07113e-12 Iterations, force evaluations = 1419 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4525 | 1.4525 | 1.4525 | 0.0 | 78.30 Neigh | 0.093018 | 0.093018 | 0.093018 | 0.0 | 5.01 Comm | 0.088066 | 0.088066 | 0.088066 | 0.0 | 4.75 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.09 Other | | 0.2196 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 145 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127320 -390.38188 -390.38188 -328.44864 -164.79868 -107.83548 -712.71175 -390.38188 0 127400 -390.38825 -390.38825 40.024579 45.02169 27.39741 47.654636 -390.38825 0 127500 -390.38849 -390.38849 -1.6829692 -3.2761097 -14.501426 12.728628 -390.38849 0 127600 -390.3885 -390.3885 2.1935232 2.9707487 0.76839915 2.8414217 -390.3885 0 127700 -390.3885 -390.3885 2.0276125 4.5983105 2.36089 -0.87636287 -390.3885 0 127800 -390.3885 -390.3885 0.69759207 0.53690822 0.78570716 0.77016083 -390.3885 0 127900 -390.3885 -390.3885 -0.4766536 -0.058403392 -0.98553488 -0.38602253 -390.3885 0 128000 -390.3885 -390.3885 0.49196627 0.79458057 0.49903757 0.18228066 -390.3885 0 128100 -390.3885 -390.3885 -0.010010088 0.037431092 0.038922465 -0.10638382 -390.3885 0 128200 -390.3885 -390.3885 0.027839366 0.070027537 -0.0048970888 0.018387651 -390.3885 0 128300 -390.3885 -390.3885 0.0018355809 0.0038203535 0.002098938 -0.00041254898 -390.3885 0 128400 -390.3885 -390.3885 8.3615982e-05 9.3871423e-05 9.1656387e-05 6.5320136e-05 -390.3885 0 128500 -390.3885 -390.3885 -3.4571622e-07 3.1202539e-08 -1.8119026e-07 -8.8716095e-07 -390.3885 0 128600 -390.3885 -390.3885 -1.0015986e-08 -7.835103e-08 1.3180823e-07 -8.3505161e-08 -390.3885 0 128700 -390.3885 -390.3885 -9.9567433e-09 -8.9624129e-09 8.9928384e-10 -2.1807101e-08 -390.3885 0 128759 -390.3885 -390.3885 -2.1709149e-09 -5.0655276e-09 3.0450419e-09 -4.492259e-09 -390.3885 0 Loop time of 2.32761 on 1 procs for 1439 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381882315 -390.388502625 -390.388502625 Force two-norm initial, final = 0.913848 1.16432e-11 Force max component initial, final = 0.859997 6.10767e-12 Final line search alpha, max atom move = 1 6.10767e-12 Iterations, force evaluations = 1439 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8882 | 1.8882 | 1.8882 | 0.0 | 81.12 Neigh | 0.079124 | 0.079124 | 0.079124 | 0.0 | 3.40 Comm | 0.085758 | 0.085758 | 0.085758 | 0.0 | 3.68 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.07 Other | | 0.2726 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128759 -390.42281 -390.42281 -361.88197 -198.47191 -127.66975 -759.50427 -390.42281 0 128800 -390.42985 -390.42985 -94.036679 -144.81763 -89.109017 -48.183391 -390.42985 0 128900 -390.43027 -390.43027 2.8138621 3.3668423 0.71363526 4.3611087 -390.43027 0 129000 -390.4303 -390.4303 0.15393682 -1.5975119 3.389026 -1.3297037 -390.4303 0 129100 -390.43031 -390.43031 3.4201323 4.9596192 -0.15546941 5.4562472 -390.43031 0 129200 -390.43031 -390.43031 0.25302407 0.016745735 0.3389828 0.40334368 -390.43031 0 129300 -390.43031 -390.43031 0.044562098 0.0062919165 0.094975512 0.032418865 -390.43031 0 129400 -390.43031 -390.43031 -0.069140712 -0.049030791 -0.059447442 -0.098943903 -390.43031 0 129500 -390.43031 -390.43031 0.015273304 0.24568721 -0.18761903 -0.012248276 -390.43031 0 129589 -390.43031 -390.43031 -0.013486323 0.010744826 -0.096522928 0.045319133 -390.43031 0 Loop time of 1.20764 on 1 procs for 830 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422814065 -390.430309253 -390.430309253 Force two-norm initial, final = 0.984109 0.000132611 Force max component initial, final = 0.915891 0.000116319 Final line search alpha, max atom move = 1 0.000116319 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92994 | 0.92994 | 0.92994 | 0.0 | 77.00 Neigh | 0.11544 | 0.11544 | 0.11544 | 0.0 | 9.56 Comm | 0.042073 | 0.042073 | 0.042073 | 0.0 | 3.48 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.07 Other | | 0.1192 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129589 -390.47391 -390.47391 -368.80665 -209.99264 -129.52264 -766.90468 -390.47391 0 129600 -390.48028 -390.48028 83.732746 -152.65461 267.76348 136.08937 -390.48028 0 129700 -390.48198 -390.48198 32.58318 27.035276 41.234332 29.479932 -390.48198 0 129800 -390.48204 -390.48204 3.9366575 -0.44677232 4.4980369 7.7587078 -390.48204 0 129900 -390.48204 -390.48204 -0.39438088 1.1098659 -3.5566457 1.2636372 -390.48204 0 130000 -390.48204 -390.48204 -0.5625252 -0.56415834 -0.48930716 -0.63411009 -390.48204 0 130100 -390.48204 -390.48204 0.035572382 -0.058380585 0.04043507 0.12466266 -390.48204 0 130200 -390.48204 -390.48204 0.014660724 -0.030539152 -0.12277718 0.1972985 -390.48204 0 130300 -390.48204 -390.48204 0.0045715506 0.0075846992 -0.011500105 0.017630058 -390.48204 0 130400 -390.48204 -390.48204 -0.0035876464 -0.019099283 0.0065326552 0.001803689 -390.48204 0 130423 -390.48204 -390.48204 0.0027521596 -0.00075819657 0.00015166914 0.0088630062 -390.48204 0 Loop time of 0.749425 on 1 procs for 834 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473911587 -390.482042133 -390.482042133 Force two-norm initial, final = 0.998546 1.50624e-05 Force max component initial, final = 0.924273 1.06842e-05 Final line search alpha, max atom move = 1 1.06842e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56788 | 0.56788 | 0.56788 | 0.0 | 75.78 Neigh | 0.07985 | 0.07985 | 0.07985 | 0.0 | 10.65 Comm | 0.033107 | 0.033107 | 0.033107 | 0.0 | 4.42 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.10 Other | | 0.06765 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130423 -390.5305 -390.5305 -327.4876 -172.77407 -96.955209 -712.73354 -390.5305 0 130500 -390.53752 -390.53752 -64.605276 -59.854273 -43.738513 -90.223042 -390.53752 0 130600 -390.53765 -390.53765 5.39551 -4.3300946 5.7714489 14.745176 -390.53765 0 130700 -390.53767 -390.53767 1.1398768 1.4110379 0.2504914 1.758101 -390.53767 0 130800 -390.53767 -390.53767 0.80396707 1.3490714 -1.5171924 2.5800222 -390.53767 0 130900 -390.53767 -390.53767 0.51976426 0.26655158 -0.066658905 1.3594001 -390.53767 0 131000 -390.53767 -390.53767 -0.52162485 -0.58357544 -1.1816854 0.20038626 -390.53767 0 131100 -390.53767 -390.53767 -0.047106415 0.0074678924 -0.071754422 -0.077032716 -390.53767 0 131200 -390.53767 -390.53767 -0.00025759915 -0.0012389558 -0.0037686452 0.0042348035 -390.53767 0 131300 -390.53767 -390.53767 -0.00025481163 0.00039308521 0.00095723965 -0.0021147597 -390.53767 0 131311 -390.53767 -390.53767 0.00027584008 0.00087541084 -0.0022512861 0.0022033955 -390.53767 0 Loop time of 0.854275 on 1 procs for 888 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530497261 -390.537667424 -390.537667424 Force two-norm initial, final = 0.919283 4.79901e-06 Force max component initial, final = 0.858472 2.70998e-06 Final line search alpha, max atom move = 1 2.70998e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65726 | 0.65726 | 0.65726 | 0.0 | 76.94 Neigh | 0.060068 | 0.060068 | 0.060068 | 0.0 | 7.03 Comm | 0.042665 | 0.042665 | 0.042665 | 0.0 | 4.99 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.10 Other | | 0.09323 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131311 -390.58408 -390.58408 -270.08302 -149.49869 -59.31111 -601.43927 -390.58408 0 131400 -390.58915 -390.58915 -8.2884267 -5.6996836 -1.6734073 -17.492189 -390.58915 0 131500 -390.58925 -390.58925 -1.9264605 -0.42340097 -2.7330131 -2.6229676 -390.58925 0 131600 -390.58925 -390.58925 -0.25039989 1.6129453 -1.8875945 -0.47655041 -390.58925 0 131700 -390.58925 -390.58925 -0.14364166 -0.20438742 -0.29134445 0.064806899 -390.58925 0 131800 -390.58925 -390.58925 0.016607386 -0.011099224 0.042635004 0.018286379 -390.58925 0 131900 -390.58925 -390.58925 -0.00026909507 -0.015397248 -0.0097254303 0.024315393 -390.58925 0 132000 -390.58925 -390.58925 -0.007295828 -0.0018422698 -0.020642713 0.00059749829 -390.58925 0 132100 -390.58925 -390.58925 -0.00090798536 -0.00098459545 -0.00018735098 -0.0015520097 -390.58925 0 132133 -390.58925 -390.58925 0.00014917082 -0.00018847642 -3.138175e-05 0.00066737064 -390.58925 0 Loop time of 0.948596 on 1 procs for 822 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.584075242 -390.589252351 -390.589252351 Force two-norm initial, final = 0.774732 8.88466e-07 Force max component initial, final = 0.724061 8.03671e-07 Final line search alpha, max atom move = 1 8.03671e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74432 | 0.74432 | 0.74432 | 0.0 | 78.47 Neigh | 0.060537 | 0.060537 | 0.060537 | 0.0 | 6.38 Comm | 0.053707 | 0.053707 | 0.053707 | 0.0 | 5.66 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.08 Other | | 0.08912 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 162 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132133 -390.62625 -390.62625 -198.72341 -131.54605 -16.89923 -447.72494 -390.62625 0 132200 -390.62901 -390.62901 11.858263 17.071425 9.1895616 9.3138036 -390.62901 0 132300 -390.62915 -390.62915 0.32381573 0.14279511 1.0873341 -0.25868197 -390.62915 0 132400 -390.62915 -390.62915 -2.8522159 -1.6660532 -2.6847388 -4.2058559 -390.62915 0 132500 -390.62915 -390.62915 0.45267798 -0.024530668 0.26304816 1.1195164 -390.62915 0 132600 -390.62915 -390.62915 -0.0097059997 -0.033314801 0.057537401 -0.053340599 -390.62915 0 132700 -390.62915 -390.62915 -0.028703258 -0.019427655 -0.016322655 -0.050359465 -390.62915 0 132800 -390.62915 -390.62915 -0.12033103 -0.11904151 -0.12961022 -0.11234135 -390.62915 0 132900 -390.62915 -390.62915 0.0043860139 0.0052733711 0.0040853125 0.0037993582 -390.62915 0 133000 -390.62915 -390.62915 0.00023442839 -0.0011272304 0.00056636471 0.0012641509 -390.62915 0 133100 -390.62915 -390.62915 0.00027676674 0.00023251452 0.00036598557 0.00023180012 -390.62915 0 133200 -390.62915 -390.62915 3.4140339e-05 -0.00016905264 -0.00019537229 0.00046684595 -390.62915 0 133300 -390.62915 -390.62915 4.9207991e-07 -1.4161876e-06 -6.7710633e-07 3.5695337e-06 -390.62915 0 133400 -390.62915 -390.62915 1.18837e-07 1.2587739e-07 1.269023e-07 1.0373131e-07 -390.62915 0 133402 -390.62915 -390.62915 -5.8023178e-09 -8.1012652e-09 -6.7177598e-09 -2.5879283e-09 -390.62915 0 Loop time of 1.06605 on 1 procs for 1269 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.626250036 -390.629152371 -390.629152371 Force two-norm initial, final = 0.581609 2.10011e-11 Force max component initial, final = 0.53879 9.74554e-12 Final line search alpha, max atom move = 1 9.74554e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85954 | 0.85954 | 0.85954 | 0.0 | 80.63 Neigh | 0.038136 | 0.038136 | 0.038136 | 0.0 | 3.58 Comm | 0.030377 | 0.030377 | 0.030377 | 0.0 | 2.85 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 0.16 Other | | 0.136 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 119 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133402 -390.65077 -390.65077 -107.35188 -109.79542 28.116622 -240.37686 -390.65077 0 133500 -390.65159 -390.65159 2.9511905 5.617222 1.990196 1.2461535 -390.65159 0 133600 -390.6516 -390.6516 -1.2774719 -1.5398815 -1.3818676 -0.91066655 -390.6516 0 133700 -390.6516 -390.6516 -0.94022555 0.70889508 -2.3863129 -1.1432589 -390.6516 0 133800 -390.6516 -390.6516 -0.019597382 0.021295531 0.00077100623 -0.080858684 -390.6516 0 133900 -390.6516 -390.6516 0.011318455 0.017932113 0.0066659301 0.0093573202 -390.6516 0 134000 -390.6516 -390.6516 0.0013825546 0.00065624205 0.0030687437 0.00042267812 -390.6516 0 134100 -390.6516 -390.6516 0.0023270416 0.0027912826 0.0026301366 0.0015597057 -390.6516 0 134181 -390.6516 -390.6516 0.0036716684 0.0040079377 0.0027750852 0.0042319822 -390.6516 0 Loop time of 0.635589 on 1 procs for 779 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.650766941 -390.651601368 -390.651601368 Force two-norm initial, final = 0.329854 7.99408e-06 Force max component initial, final = 0.289181 5.09182e-06 Final line search alpha, max atom move = 1 5.09182e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49973 | 0.49973 | 0.49973 | 0.0 | 78.62 Neigh | 0.02496 | 0.02496 | 0.02496 | 0.0 | 3.93 Comm | 0.030556 | 0.030556 | 0.030556 | 0.0 | 4.81 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.11 Other | | 0.07951 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134181 -390.65518 -390.65518 -20.754487 -84.953172 63.013006 -40.323295 -390.65518 0 134200 -390.65521 -390.65521 -12.981015 -15.837876 -10.738165 -12.367003 -390.65521 0 134300 -390.65521 -390.65521 0.33033827 0.3197064 0.15279726 0.51851114 -390.65521 0 134400 -390.65521 -390.65521 0.14604385 0.14023443 0.11518584 0.18271128 -390.65521 0 134500 -390.65521 -390.65521 0.00080205144 -0.00014828751 -0.0033566348 0.0059110766 -390.65521 0 134565 -390.65521 -390.65521 -0.00074103575 -0.00084842645 -0.00090942938 -0.00046525141 -390.65521 0 Loop time of 0.302578 on 1 procs for 384 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.655183907 -390.655214486 -390.655214486 Force two-norm initial, final = 0.136819 1.81912e-06 Force max component initial, final = 0.102185 1.09371e-06 Final line search alpha, max atom move = 1 1.09371e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24556 | 0.24556 | 0.24556 | 0.0 | 81.16 Neigh | 0.0050998 | 0.0050998 | 0.0050998 | 0.0 | 1.69 Comm | 0.0092516 | 0.0092516 | 0.0092516 | 0.0 | 3.06 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.12 Other | | 0.04221 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134565 -390.64084 -390.64084 66.626659 19.13981 30.366963 150.3732 -390.64084 0 134600 -390.64113 -390.64113 4.8772542 0.10076775 11.412437 3.1185574 -390.64113 0 134700 -390.64115 -390.64115 -0.2697191 -4.2044707 2.9192017 0.47611173 -390.64115 0 134800 -390.64115 -390.64115 0.33755107 0.29924824 0.29495236 0.41845263 -390.64115 0 134900 -390.64115 -390.64115 -0.0010815924 0.0041806969 -0.023790075 0.016364601 -390.64115 0 135000 -390.64115 -390.64115 0.016326932 0.023776987 0.018505576 0.0066982334 -390.64115 0 135100 -390.64115 -390.64115 0.0061062327 -0.0017673521 0.0072474228 0.012838628 -390.64115 0 135200 -390.64115 -390.64115 0.0015081992 0.0022461461 0.0024953465 -0.00021689511 -390.64115 0 135300 -390.64115 -390.64115 -0.00024234605 -0.00072851462 -0.00015324654 0.00015472303 -390.64115 0 135400 -390.64115 -390.64115 3.8695372e-07 6.8223604e-07 6.3633833e-07 -1.5771322e-07 -390.64115 0 135500 -390.64115 -390.64115 -1.3317803e-06 -1.3074599e-06 -1.400516e-06 -1.2873651e-06 -390.64115 0 135600 -390.64115 -390.64115 4.7361227e-08 3.6003386e-08 7.4223604e-08 3.1856691e-08 -390.64115 0 135648 -390.64115 -390.64115 2.3610844e-10 -1.0056375e-09 -1.0415337e-08 1.21293e-08 -390.64115 0 Loop time of 1.37553 on 1 procs for 1083 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.640838477 -390.64115307 -390.64115307 Force two-norm initial, final = 0.192797 1.96353e-11 Force max component initial, final = 0.180871 1.45881e-11 Final line search alpha, max atom move = 1 1.45881e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 85.17 Neigh | 0.046395 | 0.046395 | 0.046395 | 0.0 | 3.37 Comm | 0.03595 | 0.03595 | 0.03595 | 0.0 | 2.61 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.07 Other | | 0.1205 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135648 -390.62617 -390.62617 71.06428 -35.865658 80.179921 168.87858 -390.62617 0 135700 -390.62653 -390.62653 22.087873 22.954478 24.713877 18.595265 -390.62653 0 135800 -390.62655 -390.62655 4.8694234 5.9008004 3.4618604 5.2456095 -390.62655 0 135900 -390.62655 -390.62655 -0.055404691 0.27612695 -0.57085542 0.1285144 -390.62655 0 136000 -390.62655 -390.62655 -0.0098999309 -0.012782394 -0.022515016 0.0055976176 -390.62655 0 136100 -390.62655 -390.62655 0.0043109057 0.010903496 -0.0082210062 0.010250228 -390.62655 0 136200 -390.62655 -390.62655 -0.00042674278 -0.0025702747 0.0014250981 -0.0001350517 -390.62655 0 136203 -390.62655 -390.62655 0.00052637453 0.0019044622 0.00049822466 -0.00082356333 -390.62655 0 Loop time of 0.488749 on 1 procs for 555 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.626165881 -390.626554506 -390.626554506 Force two-norm initial, final = 0.236317 3.2522e-06 Force max component initial, final = 0.203146 2.29146e-06 Final line search alpha, max atom move = 1 2.29146e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38573 | 0.38573 | 0.38573 | 0.0 | 78.92 Neigh | 0.036517 | 0.036517 | 0.036517 | 0.0 | 7.47 Comm | 0.013422 | 0.013422 | 0.013422 | 0.0 | 2.75 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.05247 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136203 -390.60165 -390.60165 131.14934 13.055081 91.184713 289.20823 -390.60165 0 136300 -390.60267 -390.60267 -6.5833584 -0.74138339 -4.5961996 -14.412492 -390.60267 0 136400 -390.60269 -390.60269 -1.001972 -1.8525942 0.36428867 -1.5176104 -390.60269 0 136500 -390.60269 -390.60269 0.066264615 0.23876042 -0.34155534 0.30158877 -390.60269 0 136600 -390.60269 -390.60269 -0.47521524 -0.075160772 0.081647374 -1.4321323 -390.60269 0 136700 -390.60269 -390.60269 0.0093326672 0.016500625 0.041325739 -0.029828362 -390.60269 0 136800 -390.60269 -390.60269 -0.0020711572 -0.0031679394 0.00027314497 -0.0033186772 -390.60269 0 136823 -390.60269 -390.60269 0.0026717936 0.0020752629 0.0033035466 0.0026365714 -390.60269 0 Loop time of 0.477553 on 1 procs for 620 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.601650339 -390.602688251 -390.602688251 Force two-norm initial, final = 0.377894 7.51551e-06 Force max component initial, final = 0.347928 3.97508e-06 Final line search alpha, max atom move = 1 3.97508e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39441 | 0.39441 | 0.39441 | 0.0 | 82.59 Neigh | 0.024065 | 0.024065 | 0.024065 | 0.0 | 5.04 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 3.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.12 Other | | 0.0434 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136823 -390.57378 -390.57378 168.62674 66.42419 91.180368 348.27568 -390.57378 0 136900 -390.57529 -390.57529 -5.5048677 -3.0557459 -1.6058984 -11.852959 -390.57529 0 137000 -390.57533 -390.57533 -2.6675875 -3.1742471 -2.4343324 -2.3941829 -390.57533 0 137100 -390.57533 -390.57533 0.22525584 -0.0017399768 0.60149104 0.076016461 -390.57533 0 137200 -390.57533 -390.57533 -0.042869529 -0.14291603 -0.018170529 0.03247797 -390.57533 0 137300 -390.57533 -390.57533 0.054126221 0.12169696 0.012908349 0.027773356 -390.57533 0 137400 -390.57533 -390.57533 -0.16515914 -0.14817846 -0.1707251 -0.17657386 -390.57533 0 137500 -390.57533 -390.57533 0.07810004 0.032758133 0.12409642 0.077445568 -390.57533 0 137600 -390.57533 -390.57533 -0.0045605195 -0.0061315449 -0.0042186938 -0.0033313199 -390.57533 0 137700 -390.57533 -390.57533 6.6479616e-06 1.1159431e-05 1.6897512e-05 -8.113058e-06 -390.57533 0 137800 -390.57533 -390.57533 4.8674321e-06 1.652406e-05 -7.1903438e-06 5.2685803e-06 -390.57533 0 137900 -390.57533 -390.57533 7.0450881e-08 5.1274133e-08 6.9899861e-08 9.0178648e-08 -390.57533 0 138000 -390.57533 -390.57533 -3.6898442e-10 1.099457e-09 3.5413072e-09 -5.7477174e-09 -390.57533 0 138010 -390.57533 -390.57533 4.2443697e-09 4.176695e-09 2.4979773e-09 6.0584368e-09 -390.57533 0 Loop time of 1.32934 on 1 procs for 1187 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573778758 -390.575333845 -390.575333845 Force two-norm initial, final = 0.455059 1.04423e-11 Force max component initial, final = 0.419059 7.28915e-12 Final line search alpha, max atom move = 1 7.28915e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1229 | 1.1229 | 1.1229 | 0.0 | 84.47 Neigh | 0.067021 | 0.067021 | 0.067021 | 0.0 | 5.04 Comm | 0.058997 | 0.058997 | 0.058997 | 0.0 | 4.44 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.08 Other | | 0.0791 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138010 -390.5476 -390.5476 196.77581 132.83333 87.465403 370.02868 -390.5476 0 138100 -390.549 -390.549 -9.3666572 -16.809934 3.2884234 -14.578461 -390.549 0 138200 -390.54904 -390.54904 -0.59428459 -0.46496729 -0.98886396 -0.32902253 -390.54904 0 138300 -390.54904 -390.54904 1.7483103 1.4806192 1.842524 1.9217877 -390.54904 0 138400 -390.54904 -390.54904 -0.02826539 0.14858593 -0.14494476 -0.088437344 -390.54904 0 138500 -390.54904 -390.54904 -0.14563856 -0.056945761 -0.30712068 -0.072849229 -390.54904 0 138600 -390.54904 -390.54904 -0.018195529 -0.019131001 -0.019761323 -0.015694263 -390.54904 0 138700 -390.54904 -390.54904 -0.0022475731 -0.0027208682 -0.0011805778 -0.0028412732 -390.54904 0 138800 -390.54904 -390.54904 -8.7156483e-05 -0.0014725699 -0.00018514676 0.0013962472 -390.54904 0 138900 -390.54904 -390.54904 -0.00072025434 -0.00059866971 -0.001031125 -0.00053096827 -390.54904 0 139000 -390.54904 -390.54904 6.4205399e-05 0.00024069879 -0.00011146339 6.338079e-05 -390.54904 0 139057 -390.54904 -390.54904 -0.00034382313 -0.00027995035 -0.00052745763 -0.00022406142 -390.54904 0 Loop time of 1.0802 on 1 procs for 1047 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.547603995 -390.549036603 -390.549036603 Force two-norm initial, final = 0.4985 7.73609e-07 Force max component initial, final = 0.445354 6.35097e-07 Final line search alpha, max atom move = 1 6.35097e-07 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89317 | 0.89317 | 0.89317 | 0.0 | 82.69 Neigh | 0.023067 | 0.023067 | 0.023067 | 0.0 | 2.14 Comm | 0.037037 | 0.037037 | 0.037037 | 0.0 | 3.43 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.10 Other | | 0.1257 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14525 Ave neighs/atom = 125.216 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139057 -390.52609 -390.52609 213.49293 206.88813 77.335387 356.25527 -390.52609 0 139100 -390.52741 -390.52741 5.634732 1.4611492 5.5776168 9.8654301 -390.52741 0 139200 -390.52748 -390.52748 -3.8771309 -6.0048018 -4.8153689 -0.81122189 -390.52748 0 139300 -390.52748 -390.52748 0.29476297 0.43781297 0.31972942 0.12674653 -390.52748 0 139400 -390.52748 -390.52748 0.041477587 0.055466249 -0.0035918606 0.072558372 -390.52748 0 139500 -390.52748 -390.52748 0.058995114 0.094393507 0.18531394 -0.1027221 -390.52748 0 139600 -390.52748 -390.52748 -0.14432334 -0.14250425 -0.12304446 -0.16742131 -390.52748 0 139700 -390.52748 -390.52748 -0.041150987 -0.063580284 -0.0014110994 -0.058461578 -390.52748 0 139800 -390.52748 -390.52748 0.00069410521 0.0031601677 0.0002924413 -0.0013702933 -390.52748 0 139878 -390.52748 -390.52748 9.6016901e-05 0.0015894041 -0.00076034362 -0.00054100982 -390.52748 0 Loop time of 0.706263 on 1 procs for 821 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526087965 -390.527479127 -390.527479127 Force two-norm initial, final = 0.515727 2.24802e-06 Force max component initial, final = 0.428886 1.91354e-06 Final line search alpha, max atom move = 1 1.91354e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58004 | 0.58004 | 0.58004 | 0.0 | 82.13 Neigh | 0.025356 | 0.025356 | 0.025356 | 0.0 | 3.59 Comm | 0.020455 | 0.020455 | 0.020455 | 0.0 | 2.90 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.07942 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139878 -390.51205 -390.51205 219.87233 257.33323 69.000313 333.28346 -390.51205 0 139900 -390.51302 -390.51302 -38.474727 -46.969294 -21.809427 -46.645459 -390.51302 0 140000 -390.51324 -390.51324 8.5720604 14.038066 4.456857 7.2212585 -390.51324 0 140100 -390.51325 -390.51325 0.058390438 0.37018997 0.54309757 -0.73811622 -390.51325 0 140200 -390.51325 -390.51325 0.0049599824 0.06110964 -0.033297354 -0.012932339 -390.51325 0 140300 -390.51325 -390.51325 -0.26164967 -0.35112531 -0.15338307 -0.28044063 -390.51325 0 140400 -390.51325 -390.51325 -0.030961263 -0.081945864 -0.0078778063 -0.003060119 -390.51325 0 140500 -390.51325 -390.51325 0.030232453 0.010021428 0.051574421 0.02910151 -390.51325 0 140600 -390.51325 -390.51325 0.016389803 0.016490313 0.017789727 0.014889368 -390.51325 0 140700 -390.51325 -390.51325 0.0098334922 0.0081171985 0.01132048 0.010062798 -390.51325 0 140800 -390.51325 -390.51325 0.010816879 0.0042206388 0.017839443 0.010390555 -390.51325 0 140884 -390.51325 -390.51325 0.0024089896 -9.7132947e-05 0.0040049742 0.0033191275 -390.51325 0 Loop time of 1.12089 on 1 procs for 1006 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512047458 -390.513252426 -390.513252426 Force two-norm initial, final = 0.522101 1.14998e-05 Force max component initial, final = 0.401332 4.82555e-06 Final line search alpha, max atom move = 1 4.82555e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86178 | 0.86178 | 0.86178 | 0.0 | 76.88 Neigh | 0.053459 | 0.053459 | 0.053459 | 0.0 | 4.77 Comm | 0.042403 | 0.042403 | 0.042403 | 0.0 | 3.78 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.021713 | 0.021713 | 0.021713 | 0.0 | 1.94 Other | | 0.1413 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 121 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140884 -390.50368 -390.50368 135.7613 124.23892 38.138471 244.9065 -390.50368 0 140900 -390.50404 -390.50404 -37.057956 -42.017737 -41.222271 -27.93386 -390.50404 0 141000 -390.50422 -390.50422 -8.0491961 -6.2787647 -14.125742 -3.7430814 -390.50422 0 141100 -390.50423 -390.50423 1.5688301 1.0693938 3.1210177 0.51607895 -390.50423 0 141200 -390.50424 -390.50424 0.84187148 0.67140966 1.1660578 0.68814702 -390.50424 0 141300 -390.50424 -390.50424 0.57492354 -1.1403964 1.3461043 1.5190627 -390.50424 0 141400 -390.50424 -390.50424 -0.16379376 -0.29988311 0.35617323 -0.5476714 -390.50424 0 141497 -390.50424 -390.50424 -0.032762298 -0.026795248 -0.0018187592 -0.069672886 -390.50424 0 Loop time of 0.88373 on 1 procs for 613 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503684333 -390.504236868 -390.504236868 Force two-norm initial, final = 0.3387 9.86701e-05 Force max component initial, final = 0.295002 8.39234e-05 Final line search alpha, max atom move = 1 8.39234e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66221 | 0.66221 | 0.66221 | 0.0 | 74.93 Neigh | 0.10586 | 0.10586 | 0.10586 | 0.0 | 11.98 Comm | 0.032489 | 0.032489 | 0.032489 | 0.0 | 3.68 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.07 Other | | 0.08248 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141497 -390.49576 -390.49576 63.428898 1.2676862 20.157537 168.86147 -390.49576 0 141500 -390.49579 -390.49579 11.273008 -0.3353917 22.782526 11.37189 -390.49579 0 141600 -390.49594 -390.49594 -4.613674 -5.0780506 -2.3564091 -6.4065624 -390.49594 0 141700 -390.49595 -390.49595 -0.19359827 -0.053830392 -0.71737313 0.19040872 -390.49595 0 141800 -390.49595 -390.49595 -0.011506693 0.23379447 -0.23323065 -0.035083902 -390.49595 0 141900 -390.49595 -390.49595 -0.14298418 0.059110787 -0.36093202 -0.12713131 -390.49595 0 142000 -390.49595 -390.49595 0.042767294 0.15249689 -0.0089005202 -0.015294484 -390.49595 0 142100 -390.49595 -390.49595 -0.0031685596 -0.0011785017 -0.0060886065 -0.0022385705 -390.49595 0 142103 -390.49595 -390.49595 0.025362516 0.045621615 -0.0085115922 0.038977525 -390.49595 0 Loop time of 0.820724 on 1 procs for 606 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495763911 -390.495951077 -390.495951077 Force two-norm initial, final = 0.206579 7.63948e-05 Force max component initial, final = 0.203445 5.49745e-05 Final line search alpha, max atom move = 1 5.49745e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64313 | 0.64313 | 0.64313 | 0.0 | 78.36 Neigh | 0.052575 | 0.052575 | 0.052575 | 0.0 | 6.41 Comm | 0.05088 | 0.05088 | 0.05088 | 0.0 | 6.20 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.016215 | 0.016215 | 0.016215 | 0.0 | 1.98 Other | | 0.05779 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142103 -390.48723 -390.48723 51.362101 8.8208058 11.687202 133.5783 -390.48723 0 142200 -390.48732 -390.48732 -0.36005872 1.1517898 -7.3663487 5.1343827 -390.48732 0 142300 -390.48733 -390.48733 -0.13213194 0.25135007 -1.3039779 0.65623203 -390.48733 0 142400 -390.48733 -390.48733 0.20116811 0.14144452 0.28475665 0.17730317 -390.48733 0 142500 -390.48733 -390.48733 0.050690924 0.05723349 0.011975517 0.082863766 -390.48733 0 142600 -390.48733 -390.48733 -0.041348262 -0.030911849 -0.02657506 -0.066557878 -390.48733 0 142700 -390.48733 -390.48733 -0.0034465783 -0.0044278866 -0.0033735088 -0.0025383394 -390.48733 0 142800 -390.48733 -390.48733 -0.0099235379 -0.011620378 -0.00065291585 -0.01749732 -390.48733 0 142900 -390.48733 -390.48733 0.00063829593 0.00081825491 -0.00035778979 0.0014544227 -390.48733 0 143000 -390.48733 -390.48733 0.00019791298 0.00018621258 0.00023434333 0.00017318302 -390.48733 0 143100 -390.48733 -390.48733 3.5969057e-07 3.0758445e-06 1.3850799e-06 -3.3818528e-06 -390.48733 0 143190 -390.48733 -390.48733 -3.8038656e-07 -2.5102572e-07 -5.0733804e-07 -3.8279591e-07 -390.48733 0 Loop time of 1.20725 on 1 procs for 1087 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487234247 -390.487328093 -390.487328093 Force two-norm initial, final = 0.162617 8.85974e-10 Force max component initial, final = 0.16095 6.11368e-10 Final line search alpha, max atom move = 1 6.11368e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94372 | 0.94372 | 0.94372 | 0.0 | 78.17 Neigh | 0.024556 | 0.024556 | 0.024556 | 0.0 | 2.03 Comm | 0.069024 | 0.069024 | 0.069024 | 0.0 | 5.72 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.09 Other | | 0.1687 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143190 -390.47904 -390.47904 -10.677728 -83.754132 -7.6822633 59.403211 -390.47904 0 143200 -390.47911 -390.47911 -2.7083236 -3.6636384 3.7608829 -8.2222151 -390.47911 0 143300 -390.47912 -390.47912 -0.52224122 -0.19087547 -1.3479285 -0.027919729 -390.47912 0 143400 -390.47913 -390.47913 -0.32602036 -0.48146121 -0.29785542 -0.19874444 -390.47913 0 143500 -390.47913 -390.47913 0.012808 0.0018446245 0.028676708 0.0079026684 -390.47913 0 143600 -390.47913 -390.47913 -0.037008062 0.027114504 -0.12537908 -0.012759609 -390.47913 0 143700 -390.47913 -390.47913 0.00098767262 -0.0003826104 0.0014824588 0.0018631695 -390.47913 0 143800 -390.47913 -390.47913 -0.00036218449 -0.0034468188 0.0016998717 0.00066039356 -390.47913 0 143900 -390.47913 -390.47913 -0.00012707023 -0.00032522477 -0.0013894882 0.0013335023 -390.47913 0 144000 -390.47913 -390.47913 -2.5965192e-05 -9.7724051e-05 0.0001023256 -8.2497127e-05 -390.47913 0 144100 -390.47913 -390.47913 4.1218421e-06 4.8098167e-05 2.0504445e-05 -5.6237086e-05 -390.47913 0 144200 -390.47913 -390.47913 4.1105484e-05 2.8449692e-06 7.4286485e-05 4.6184997e-05 -390.47913 0 144300 -390.47913 -390.47913 4.3401856e-07 2.537563e-06 -4.0167097e-06 2.7812024e-06 -390.47913 0 144400 -390.47913 -390.47913 -5.4746631e-09 -5.9731102e-09 -4.0317442e-09 -6.4191347e-09 -390.47913 0 144500 -390.47913 -390.47913 2.206081e-08 1.4601759e-08 2.8584077e-08 2.2996594e-08 -390.47913 0 144509 -390.47913 -390.47913 3.2534759e-09 2.797035e-09 3.2504834e-09 3.7129092e-09 -390.47913 0 Loop time of 1.7865 on 1 procs for 1319 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479041266 -390.479125342 -390.479125342 Force two-norm initial, final = 0.126985 8.3901e-12 Force max component initial, final = 0.100924 4.4733e-12 Final line search alpha, max atom move = 1 4.4733e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4744 | 1.4744 | 1.4744 | 0.0 | 82.53 Neigh | 0.051079 | 0.051079 | 0.051079 | 0.0 | 2.86 Comm | 0.10439 | 0.10439 | 0.10439 | 0.0 | 5.84 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.02 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.07 Other | | 0.155 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144509 -390.47508 -390.47508 -94.658423 -216.21862 -34.732286 -33.024359 -390.47508 0 144600 -390.47541 -390.47541 4.9328191 6.0565202 0.70446918 8.037468 -390.47541 0 144700 -390.47542 -390.47542 -0.11432228 -0.20224187 -0.0066201384 -0.13410483 -390.47542 0 144800 -390.47542 -390.47542 0.016423161 0.082240564 -0.098336153 0.065365072 -390.47542 0 144900 -390.47542 -390.47542 0.085862354 0.21012923 -0.061663031 0.10912086 -390.47542 0 145000 -390.47542 -390.47542 -0.001763491 -0.026571369 -0.013841654 0.03512255 -390.47542 0 145100 -390.47542 -390.47542 -0.0044182857 -0.0027400574 -0.0099035763 -0.00061122344 -390.47542 0 145200 -390.47542 -390.47542 0.0055641041 0.004666502 0.0059178397 0.0061079707 -390.47542 0 145251 -390.47542 -390.47542 4.870856e-05 0.00011504979 8.0677439e-08 3.0995209e-05 -390.47542 0 Loop time of 0.777515 on 1 procs for 742 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475076312 -390.475418914 -390.475418914 Force two-norm initial, final = 0.272584 3.96018e-07 Force max component initial, final = 0.260546 1.38655e-07 Final line search alpha, max atom move = 1 1.38655e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65926 | 0.65926 | 0.65926 | 0.0 | 84.79 Neigh | 0.025445 | 0.025445 | 0.025445 | 0.0 | 3.27 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 3.87 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.09 Other | | 0.06191 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145251 -390.4785 -390.4785 -91.728629 -203.33366 -39.477253 -32.374979 -390.4785 0 145300 -390.47894 -390.47894 -3.4223478 2.3581955 -12.071434 -0.55380505 -390.47894 0 145400 -390.47896 -390.47896 0.79344582 2.2209464 -2.0910733 2.2504643 -390.47896 0 145500 -390.47897 -390.47897 0.061451052 0.10642767 0.073909786 0.0040156958 -390.47897 0 145600 -390.47897 -390.47897 0.0089772306 0.065164199 -0.14181365 0.10358115 -390.47897 0 145700 -390.47897 -390.47897 0.0041350644 0.0098936484 -0.015667415 0.01817896 -390.47897 0 145800 -390.47897 -390.47897 0.01076017 0.031252915 0.006285283 -0.0052576874 -390.47897 0 145900 -390.47897 -390.47897 0.0087046964 0.0013533412 0.017413952 0.0073467955 -390.47897 0 146000 -390.47897 -390.47897 0.0016692633 -0.0019810759 0.0051779679 0.001810898 -390.47897 0 146100 -390.47897 -390.47897 0.0031690673 0.0037266095 0.0022846963 0.003495896 -390.47897 0 146200 -390.47897 -390.47897 0.00089965174 0.0023710904 0.00068119211 -0.00035332728 -390.47897 0 146291 -390.47897 -390.47897 -0.00049719287 0.0001535663 -0.0015016488 -0.00014349608 -390.47897 0 Loop time of 0.873719 on 1 procs for 1040 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478503457 -390.478965489 -390.478965489 Force two-norm initial, final = 0.261046 2.77957e-06 Force max component initial, final = 0.244972 1.80864e-06 Final line search alpha, max atom move = 1 1.80864e-06 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72659 | 0.72659 | 0.72659 | 0.0 | 83.16 Neigh | 0.022091 | 0.022091 | 0.022091 | 0.0 | 2.53 Comm | 0.022999 | 0.022999 | 0.022999 | 0.0 | 2.63 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.11 Other | | 0.1009 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146291 -390.48752 -390.48752 -52.12699 -122.3809 -32.172536 -1.827535 -390.48752 0 146300 -390.4879 -390.4879 12.844678 13.961217 12.547735 12.025082 -390.4879 0 146400 -390.48794 -390.48794 -2.0440435 -1.9796159 -1.9893597 -2.163155 -390.48794 0 146500 -390.48794 -390.48794 -0.090931374 -0.14879596 -0.13611495 0.01211679 -390.48794 0 146600 -390.48794 -390.48794 0.039517939 0.054742914 0.020814881 0.042996021 -390.48794 0 146700 -390.48794 -390.48794 0.009074813 0.0022678931 0.021235735 0.0037208107 -390.48794 0 146800 -390.48794 -390.48794 0.010853516 0.023953102 0.023081258 -0.014473813 -390.48794 0 146900 -390.48794 -390.48794 0.0082996046 -0.0049565195 0.021320487 0.0085348464 -390.48794 0 146905 -390.48794 -390.48794 -0.0033763118 -0.016356434 0.00041315317 0.0058143459 -390.48794 0 Loop time of 0.417715 on 1 procs for 614 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487518121 -390.487939423 -390.487939423 Force two-norm initial, final = 0.16626 2.97201e-05 Force max component initial, final = 0.147412 1.97036e-05 Final line search alpha, max atom move = 1 1.97036e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3458 | 0.3458 | 0.3458 | 0.0 | 82.78 Neigh | 0.013486 | 0.013486 | 0.013486 | 0.0 | 3.23 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 3.37 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.14 Other | | 0.04361 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146905 -390.49954 -390.49954 -9.4604546 -50.23126 -23.959566 45.809463 -390.49954 0 147000 -390.49986 -390.49986 -3.6152478 -2.5476258 -3.6300691 -4.6680485 -390.49986 0 147100 -390.49986 -390.49986 -0.42004059 0.18732691 -0.80905526 -0.63839342 -390.49986 0 147200 -390.49986 -390.49986 0.029765433 0.067477524 0.032994695 -0.011175919 -390.49986 0 147237 -390.49986 -390.49986 -0.0122053 -0.0053386662 -0.019272755 -0.012004478 -390.49986 0 Loop time of 0.326898 on 1 procs for 332 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499539497 -390.499859359 -390.499859359 Force two-norm initial, final = 0.107265 3.58203e-05 Force max component initial, final = 0.0604988 2.32114e-05 Final line search alpha, max atom move = 1 2.32114e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28595 | 0.28595 | 0.28595 | 0.0 | 87.47 Neigh | 0.010694 | 0.010694 | 0.010694 | 0.0 | 3.27 Comm | 0.0075912 | 0.0075912 | 0.0075912 | 0.0 | 2.32 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.09 Other | | 0.02232 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147237 -390.51155 -390.51155 -3.0817388 -6.8936239 -26.485864 24.134271 -390.51155 0 147300 -390.51179 -390.51179 -0.064165751 -1.3039311 0.65368314 0.45775073 -390.51179 0 147400 -390.51179 -390.51179 0.0021983813 -0.21748685 -0.1759614 0.40004339 -390.51179 0 147500 -390.51179 -390.51179 0.004355468 0.0087779528 0.010699255 -0.0064108034 -390.51179 0 147527 -390.51179 -390.51179 0.0011976834 -0.008203883 -0.0047805227 0.016577456 -390.51179 0 Loop time of 0.372116 on 1 procs for 290 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511553459 -390.51178949 -390.51178949 Force two-norm initial, final = 0.0692787 3.1736e-05 Force max component initial, final = 0.0318981 1.99642e-05 Final line search alpha, max atom move = 1 1.99642e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32382 | 0.32382 | 0.32382 | 0.0 | 87.02 Neigh | 0.0091293 | 0.0091293 | 0.0091293 | 0.0 | 2.45 Comm | 0.018978 | 0.018978 | 0.018978 | 0.0 | 5.10 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.07 Other | | 0.01987 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147527 -390.51927 -390.51927 1.592624 19.55766 -23.933116 9.1533283 -390.51927 0 147600 -390.51937 -390.51937 -0.037202442 -0.14823876 -0.083495244 0.12012668 -390.51937 0 147700 -390.51937 -390.51937 -0.0092517551 -0.028421276 0.048310197 -0.047644186 -390.51937 0 147800 -390.51937 -390.51937 -2.3255693e-05 0.020609207 -0.0033904676 -0.017288506 -390.51937 0 147900 -390.51937 -390.51937 -0.00022971323 -0.00020494264 -0.0013541279 0.0008699309 -390.51937 0 147910 -390.51937 -390.51937 0.00069698294 0.0026615571 0.0032729291 -0.0038435373 -390.51937 0 Loop time of 0.314385 on 1 procs for 383 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519265266 -390.519369964 -390.519369964 Force two-norm initial, final = 0.0507215 8.38397e-06 Force max component initial, final = 0.0288229 4.62879e-06 Final line search alpha, max atom move = 1 4.62879e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27398 | 0.27398 | 0.27398 | 0.0 | 87.15 Neigh | 0.0035346 | 0.0035346 | 0.0035346 | 0.0 | 1.12 Comm | 0.0085387 | 0.0085387 | 0.0085387 | 0.0 | 2.72 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.11 Other | | 0.02791 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147910 -390.52103 -390.52103 -22.313295 16.49697 -17.697696 -65.739159 -390.52103 0 148000 -390.52106 -390.52106 -4.2228457 -7.8968428 -1.6177738 -3.1539205 -390.52106 0 148100 -390.52107 -390.52107 -0.44936401 -0.44707914 -0.28735889 -0.613654 -390.52107 0 148200 -390.52107 -390.52107 -0.013028378 -0.010160122 0.0073397102 -0.036264722 -390.52107 0 148300 -390.52107 -390.52107 0.018366917 0.0065158912 0.042106255 0.0064786038 -390.52107 0 148378 -390.52107 -390.52107 -0.0050611078 -0.010210679 0.00078722387 -0.0057598681 -390.52107 0 Loop time of 0.514161 on 1 procs for 468 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521029136 -390.521065642 -390.521065642 Force two-norm initial, final = 0.0848323 2.27661e-05 Force max component initial, final = 0.0791699 1.22953e-05 Final line search alpha, max atom move = 1 1.22953e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41897 | 0.41897 | 0.41897 | 0.0 | 81.49 Neigh | 0.0073633 | 0.0073633 | 0.0073633 | 0.0 | 1.43 Comm | 0.01065 | 0.01065 | 0.01065 | 0.0 | 2.07 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.07664 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148378 -390.51278 -390.51278 -11.320911 24.136806 -5.2130594 -52.886478 -390.51278 0 148400 -390.51291 -390.51291 -0.67639734 -1.8298272 -0.41463433 0.21526949 -390.51291 0 148500 -390.51291 -390.51291 -0.15017747 -1.1975472 0.7436539 0.0033609206 -390.51291 0 148600 -390.51291 -390.51291 -0.17775395 -1.3062325 -0.33799151 1.1109622 -390.51291 0 148700 -390.51291 -390.51291 -0.046248988 -0.091585231 -0.060809156 0.013647424 -390.51291 0 148800 -390.51291 -390.51291 -0.41690305 -1.2573289 -0.018917704 0.025537435 -390.51291 0 148900 -390.51291 -390.51291 0.21328137 0.47372536 -0.10983255 0.27595128 -390.51291 0 149000 -390.51291 -390.51291 -0.023533935 -0.04038378 -0.038417988 0.0081999623 -390.51291 0 149030 -390.51291 -390.51291 -0.0098158293 0.0024289509 -0.022645528 -0.009230911 -390.51291 0 Loop time of 0.710936 on 1 procs for 652 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512776 -390.512913613 -390.512913613 Force two-norm initial, final = 0.0807868 3.16862e-05 Force max component initial, final = 0.0636883 2.72699e-05 Final line search alpha, max atom move = 1 2.72699e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56912 | 0.56912 | 0.56912 | 0.0 | 80.05 Neigh | 0.022272 | 0.022272 | 0.022272 | 0.0 | 3.13 Comm | 0.058146 | 0.058146 | 0.058146 | 0.0 | 8.18 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.09 Other | | 0.06065 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149030 -390.4934 -390.4934 29.992772 44.773954 11.563869 33.640494 -390.4934 0 149100 -390.49415 -390.49415 -3.1883351 -2.3016129 -4.9120892 -2.3513033 -390.49415 0 149200 -390.49416 -390.49416 4.6844896 -2.4113369 10.996553 5.4682528 -390.49416 0 149300 -390.49416 -390.49416 0.23999313 0.042686626 0.30725343 0.37003933 -390.49416 0 149400 -390.49416 -390.49416 -0.0013634833 -0.047045001 0.00025079758 0.042703753 -390.49416 0 149500 -390.49416 -390.49416 0.0042202974 0.00081007244 0.0080867314 0.0037640882 -390.49416 0 149600 -390.49416 -390.49416 0.0039150793 0.0077682234 0.0021781328 0.0017988818 -390.49416 0 149700 -390.49416 -390.49416 0.00074528382 -0.00048376637 0.0020381093 0.00068150857 -390.49416 0 149800 -390.49416 -390.49416 9.4984562e-06 0.00012507139 -0.00012509575 2.851973e-05 -390.49416 0 149847 -390.49416 -390.49416 -1.5452675e-05 -4.3679384e-06 -1.7352781e-05 -2.4637306e-05 -390.49416 0 Loop time of 0.580137 on 1 procs for 817 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493403869 -390.494158618 -390.494158618 Force two-norm initial, final = 0.114832 3.69786e-08 Force max component initial, final = 0.0539177 2.96687e-08 Final line search alpha, max atom move = 1 2.96687e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49956 | 0.49956 | 0.49956 | 0.0 | 86.11 Neigh | 0.010871 | 0.010871 | 0.010871 | 0.0 | 1.87 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 2.87 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.12 Other | | 0.05217 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149847 -390.46432 -390.46432 120.58288 84.184051 46.748089 230.81651 -390.46432 0 149900 -390.46671 -390.46671 -41.603301 -35.6554 -13.390645 -75.763857 -390.46671 0 150000 -390.46684 -390.46684 4.1978397 0.91821306 9.6027321 2.0725741 -390.46684 0 150100 -390.46686 -390.46686 -2.8085319 -3.1182902 -0.63273172 -4.6745738 -390.46686 0 150200 -390.46686 -390.46686 0.35314415 0.54940208 0.44292766 0.067102716 -390.46686 0 150300 -390.46686 -390.46686 0.15543992 -0.3643526 0.0068807174 0.82379166 -390.46686 0 150400 -390.46686 -390.46686 -0.15107573 -0.02413124 -0.18656312 -0.24253285 -390.46686 0 150500 -390.46686 -390.46686 0.013259548 0.014203676 0.017464876 0.0081100931 -390.46686 0 150600 -390.46686 -390.46686 -0.00016366983 -0.0042368055 0.00083509089 0.0029107052 -390.46686 0 150640 -390.46686 -390.46686 -2.0272507e-05 -0.0014485957 -0.004285329 0.0056731072 -390.46686 0 Loop time of 0.903399 on 1 procs for 793 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.464319417 -390.466859734 -390.466859734 Force two-norm initial, final = 0.335183 9.33573e-06 Force max component initial, final = 0.277978 6.8315e-06 Final line search alpha, max atom move = 1 6.8315e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69508 | 0.69508 | 0.69508 | 0.0 | 76.94 Neigh | 0.11819 | 0.11819 | 0.11819 | 0.0 | 13.08 Comm | 0.019671 | 0.019671 | 0.019671 | 0.0 | 2.18 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.08 Other | | 0.06957 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150640 -390.4317 -390.4317 199.15675 121.42783 86.212856 389.82955 -390.4317 0 150700 -390.43578 -390.43578 -28.544989 -57.599621 1.5583722 -29.593716 -390.43578 0 150800 -390.43601 -390.43601 19.208439 27.017243 20.914991 9.6930831 -390.43601 0 150900 -390.43605 -390.43605 -0.18711774 -2.1974305 -1.5735205 3.2095978 -390.43605 0 151000 -390.43606 -390.43606 -0.22999775 0.37384361 -0.71165748 -0.35217938 -390.43606 0 151100 -390.43606 -390.43606 0.45492724 0.72773453 0.26282972 0.37421747 -390.43606 0 151200 -390.43606 -390.43606 -0.11153165 -0.11209653 -0.017273387 -0.20522503 -390.43606 0 151300 -390.43606 -390.43606 1.0299878 1.1861366 1.3116738 0.59215299 -390.43606 0 151400 -390.43606 -390.43606 0.002119182 -0.0425964 0.037081584 0.011872362 -390.43606 0 151500 -390.43606 -390.43606 0.00066829965 0.001740323 -0.0014887044 0.0017532803 -390.43606 0 151516 -390.43606 -390.43606 0.00075311749 0.002407482 0.00081575322 -0.00096388273 -390.43606 0 Loop time of 1.02673 on 1 procs for 876 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431703616 -390.43606102 -390.43606102 Force two-norm initial, final = 0.537992 5.68452e-06 Force max component initial, final = 0.469642 2.90184e-06 Final line search alpha, max atom move = 1 2.90184e-06 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84712 | 0.84712 | 0.84712 | 0.0 | 82.51 Neigh | 0.064306 | 0.064306 | 0.064306 | 0.0 | 6.26 Comm | 0.023528 | 0.023528 | 0.023528 | 0.0 | 2.29 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.08 Other | | 0.09079 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 200 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151516 -390.40129 -390.40129 243.32272 166.71145 116.1961 447.0606 -390.40129 0 151600 -390.40591 -390.40591 -5.1887392 -0.093801969 -8.6133201 -6.8590955 -390.40591 0 151700 -390.40602 -390.40602 -12.304287 -5.4318285 -15.945968 -15.535064 -390.40602 0 151800 -390.40604 -390.40604 4.8340754 2.4506901 6.0786079 5.9729283 -390.40604 0 151900 -390.40604 -390.40604 -0.9206001 -0.48950218 -1.3730177 -0.89928043 -390.40604 0 152000 -390.40604 -390.40604 -0.51346495 -1.1439558 -0.24636697 -0.15007204 -390.40604 0 152100 -390.40604 -390.40604 0.032273318 0.037493061 -0.012072458 0.071399349 -390.40604 0 152200 -390.40604 -390.40604 0.20852195 0.26429061 0.044079375 0.31719587 -390.40604 0 152300 -390.40604 -390.40604 -0.0019926127 -0.0025429692 -0.0017712075 -0.0016636615 -390.40604 0 152398 -390.40604 -390.40604 0.0055575672 0.01649065 0.0066759897 -0.0064939384 -390.40604 0 Loop time of 0.62041 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401285395 -390.406041053 -390.406041053 Force two-norm initial, final = 0.628439 2.41772e-05 Force max component initial, final = 0.538811 1.98849e-05 Final line search alpha, max atom move = 1 1.98849e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46279 | 0.46279 | 0.46279 | 0.0 | 74.59 Neigh | 0.075605 | 0.075605 | 0.075605 | 0.0 | 12.19 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 3.75 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.13 Other | | 0.05781 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 213 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152398 -390.37493 -390.37493 211.32504 107.64173 81.123207 445.21018 -390.37493 0 152400 -390.37508 -390.37508 -116.20316 -26.844118 -29.003456 -292.76189 -390.37508 0 152500 -390.37896 -390.37896 16.777331 8.9560781 20.036792 21.339123 -390.37896 0 152600 -390.37902 -390.37902 -11.164703 -17.284271 -2.013741 -14.196098 -390.37902 0 152700 -390.37902 -390.37902 -0.39085776 0.79375868 -1.7510567 -0.21527522 -390.37902 0 152800 -390.37902 -390.37902 0.2026965 -0.012911833 0.21646097 0.40454036 -390.37902 0 152900 -390.37902 -390.37902 0.053961908 0.15043057 0.034609387 -0.023154239 -390.37902 0 153000 -390.37902 -390.37902 -0.043119569 -0.050418668 -0.0058906962 -0.073049343 -390.37902 0 153100 -390.37902 -390.37902 0.10911644 0.19131857 -0.081970854 0.21800161 -390.37902 0 153200 -390.37902 -390.37902 0.011484557 0.013668749 0.0078304998 0.012954423 -390.37902 0 153300 -390.37902 -390.37902 0.01561193 0.0094450733 0.025606064 0.011784653 -390.37902 0 153400 -390.37902 -390.37902 0.0088260098 0.018745364 0.0041640909 0.003568575 -390.37902 0 153500 -390.37902 -390.37902 0.00098467885 0.0011100397 0.001103462 0.0007405349 -390.37902 0 153600 -390.37902 -390.37902 0.00025067765 -0.0013453422 0.0010314985 0.0010658767 -390.37902 0 153700 -390.37902 -390.37902 -0.00012743458 0.00045478228 -0.00056484082 -0.0002722452 -390.37902 0 153800 -390.37902 -390.37902 -0.00020078224 -0.00051819219 0.00034673186 -0.00043088638 -390.37902 0 153900 -390.37902 -390.37902 1.1888259e-07 -0.00014581763 0.00012185802 2.4316251e-05 -390.37902 0 154000 -390.37902 -390.37902 7.6021739e-07 6.2789417e-07 7.6115458e-07 8.9160342e-07 -390.37902 0 154100 -390.37902 -390.37902 1.4476095e-07 1.0655816e-07 1.3030821e-07 1.9741648e-07 -390.37902 0 154200 -390.37902 -390.37902 -3.8823714e-09 -7.8428065e-09 -3.1988596e-09 -6.0544805e-10 -390.37902 0 154278 -390.37902 -390.37902 2.3024235e-10 3.4679647e-09 2.0458104e-10 -2.9818187e-09 -390.37902 0 Loop time of 1.59033 on 1 procs for 1880 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374928316 -390.379024103 -390.379024103 Force two-norm initial, final = 0.597009 5.96709e-12 Force max component initial, final = 0.53684 4.18348e-12 Final line search alpha, max atom move = 1 4.18348e-12 Iterations, force evaluations = 1880 3760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.293 | 1.293 | 1.293 | 0.0 | 81.30 Neigh | 0.065804 | 0.065804 | 0.065804 | 0.0 | 4.14 Comm | 0.043951 | 0.043951 | 0.043951 | 0.0 | 2.76 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.02 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.11 Other | | 0.1855 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 200 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154278 -390.35113 -390.35113 231.21699 130.60475 99.369443 463.67677 -390.35113 0 154300 -390.35486 -390.35486 67.18651 41.399925 61.877034 98.282569 -390.35486 0 154400 -390.35531 -390.35531 1.8824986 -12.556612 7.9347703 10.269337 -390.35531 0 154500 -390.35538 -390.35538 -4.1921143 -7.0076631 -5.2118546 -0.35682529 -390.35538 0 154600 -390.35539 -390.35539 -1.8714209 -5.0083998 -0.9261935 0.3203306 -390.35539 0 154700 -390.35539 -390.35539 1.413985 -1.031765 2.3225059 2.9512141 -390.35539 0 154800 -390.35539 -390.35539 -0.043215066 0.5250634 -0.40411034 -0.25059826 -390.35539 0 154900 -390.35539 -390.35539 -0.25650706 -0.22209151 -0.29086952 -0.25656015 -390.35539 0 155000 -390.35539 -390.35539 0.011627896 0.083427276 0.066204997 -0.11474859 -390.35539 0 155100 -390.35539 -390.35539 -0.26200578 -0.26888932 -0.1896564 -0.32747162 -390.35539 0 155196 -390.35539 -390.35539 -0.00098690391 0.0011795597 -0.0036520671 -0.00048820431 -390.35539 0 Loop time of 0.92826 on 1 procs for 918 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351131676 -390.355391016 -390.355391016 Force two-norm initial, final = 0.62688 5.65722e-06 Force max component initial, final = 0.559308 4.40707e-06 Final line search alpha, max atom move = 1 4.40707e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71558 | 0.71558 | 0.71558 | 0.0 | 77.09 Neigh | 0.090586 | 0.090586 | 0.090586 | 0.0 | 9.76 Comm | 0.046415 | 0.046415 | 0.046415 | 0.0 | 5.00 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.09 Other | | 0.07469 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 227 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155196 -390.33229 -390.33229 175.49625 54.602101 71.389687 400.49695 -390.33229 0 155200 -390.3325 -390.3325 242.66668 45.693696 215.26862 467.03773 -390.3325 0 155300 -390.33536 -390.33536 -9.3470401 -17.816165 -7.9228746 -2.3020808 -390.33536 0 155400 -390.3354 -390.3354 -9.2250951 -17.921494 -9.5879227 -0.16586823 -390.3354 0 155500 -390.33542 -390.33542 -17.1436 -5.3809724 -23.336864 -22.712964 -390.33542 0 155600 -390.33545 -390.33545 2.249051 3.3764188 2.0845224 1.2862119 -390.33545 0 155700 -390.33545 -390.33545 0.026923681 0.20605642 -0.15203444 0.02674907 -390.33545 0 155800 -390.33545 -390.33545 0.19976553 0.31918234 -0.022826507 0.30294077 -390.33545 0 155900 -390.33545 -390.33545 0.047438912 0.05222459 0.036074435 0.054017711 -390.33545 0 Loop time of 0.883694 on 1 procs for 704 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332286741 -390.3354493 -390.3354493 Force two-norm initial, final = 0.52515 0.000104704 Force max component initial, final = 0.483292 6.51822e-05 Final line search alpha, max atom move = 1 6.51822e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62219 | 0.62219 | 0.62219 | 0.0 | 70.41 Neigh | 0.1243 | 0.1243 | 0.1243 | 0.0 | 14.07 Comm | 0.03569 | 0.03569 | 0.03569 | 0.0 | 4.04 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.07 Other | | 0.1007 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 327 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155900 -390.31484 -390.31484 157.68573 40.904081 70.307966 361.84514 -390.31484 0 156000 -390.31718 -390.31718 -15.092756 -18.895316 -14.997731 -11.38522 -390.31718 0 156100 -390.31724 -390.31724 -3.8315904 -8.3988957 -3.106576 0.010700327 -390.31724 0 156200 -390.31725 -390.31725 2.3753356 5.6639623 1.8558358 -0.39379119 -390.31725 0 156300 -390.31725 -390.31725 -1.5111399 2.2563554 -2.2998552 -4.48992 -390.31725 0 156400 -390.31726 -390.31726 0.25971987 0.29098422 0.1860707 0.3021047 -390.31726 0 156500 -390.31726 -390.31726 0.0070999125 -0.012682572 0.057615566 -0.023633257 -390.31726 0 156600 -390.31726 -390.31726 0.063058184 0.26845738 -0.032379966 -0.046902866 -390.31726 0 156700 -390.31726 -390.31726 -0.0016290386 -0.0031422224 -0.0023936309 0.0006487376 -390.31726 0 156800 -390.31726 -390.31726 -0.00033629074 -0.00093432758 -0.00045589156 0.00038134693 -390.31726 0 156900 -390.31726 -390.31726 6.2627361e-05 0.00012338139 0.00014332453 -7.8823837e-05 -390.31726 0 157000 -390.31726 -390.31726 9.1219977e-07 1.1607915e-06 9.9617523e-07 5.7963253e-07 -390.31726 0 157100 -390.31726 -390.31726 -6.3849058e-08 -1.4371361e-07 -9.4878764e-08 4.7045203e-08 -390.31726 0 157200 -390.31726 -390.31726 -4.7368268e-09 -2.1912093e-08 -3.7334777e-09 1.143509e-08 -390.31726 0 157240 -390.31726 -390.31726 -1.890516e-09 -9.3648471e-10 -1.3927935e-09 -3.3422699e-09 -390.31726 0 Loop time of 1.06612 on 1 procs for 1340 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.314838913 -390.317258047 -390.317258047 Force two-norm initial, final = 0.474163 4.66093e-12 Force max component initial, final = 0.436806 4.03451e-12 Final line search alpha, max atom move = 1 4.03451e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77965 | 0.77965 | 0.77965 | 0.0 | 73.13 Neigh | 0.14084 | 0.14084 | 0.14084 | 0.0 | 13.21 Comm | 0.047263 | 0.047263 | 0.047263 | 0.0 | 4.43 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.12 Other | | 0.09684 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 280 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157240 -390.29944 -390.29944 160.72344 57.287076 84.033982 340.84925 -390.29944 0 157300 -390.30126 -390.30126 11.73077 3.6357904 11.955956 19.600564 -390.30126 0 157400 -390.30137 -390.30137 30.834757 49.658449 13.284375 29.561446 -390.30137 0 157500 -390.30138 -390.30138 -0.83475229 -0.18975947 -0.94548324 -1.3690142 -390.30138 0 157600 -390.30139 -390.30139 0.33647036 0.43364557 0.31626542 0.25950008 -390.30139 0 157700 -390.30139 -390.30139 1.0850758 1.1511458 1.8311553 0.27292639 -390.30139 0 157800 -390.30139 -390.30139 -0.1788854 -0.24021579 -0.11682883 -0.17961157 -390.30139 0 157900 -390.30139 -390.30139 -0.0085621044 -0.018339725 -0.049651424 0.042304836 -390.30139 0 158000 -390.30139 -390.30139 -0.026249589 -0.030785038 -0.03753166 -0.010432067 -390.30139 0 158100 -390.30139 -390.30139 -0.0032874717 -0.00013503922 -0.0041346277 -0.0055927483 -390.30139 0 158200 -390.30139 -390.30139 0.0077150642 0.0025203422 0.0061168966 0.014507954 -390.30139 0 158300 -390.30139 -390.30139 -0.0081820115 0.0017327327 -0.0092335537 -0.017045214 -390.30139 0 158400 -390.30139 -390.30139 -0.0014896503 -0.00070354011 -0.0027820706 -0.00098334013 -390.30139 0 158500 -390.30139 -390.30139 -0.00080262874 0.00056945688 -0.00068062125 -0.0022967219 -390.30139 0 158600 -390.30139 -390.30139 -0.00019385222 2.7538253e-07 -0.00036397634 -0.00021785569 -390.30139 0 158700 -390.30139 -390.30139 9.2105115e-08 -2.7367436e-07 -1.1882458e-06 1.7382355e-06 -390.30139 0 158800 -390.30139 -390.30139 -3.0482555e-09 -1.0507613e-08 2.4573456e-10 1.1171116e-09 -390.30139 0 158839 -390.30139 -390.30139 1.0387625e-08 1.2457415e-08 1.5779865e-08 2.9255936e-09 -390.30139 0 Loop time of 1.53207 on 1 procs for 1599 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299435982 -390.301390719 -390.301390719 Force two-norm initial, final = 0.452586 2.66966e-11 Force max component initial, final = 0.411578 1.90589e-11 Final line search alpha, max atom move = 1 1.90589e-11 Iterations, force evaluations = 1599 3198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2674 | 1.2674 | 1.2674 | 0.0 | 82.72 Neigh | 0.087292 | 0.087292 | 0.087292 | 0.0 | 5.70 Comm | 0.043094 | 0.043094 | 0.043094 | 0.0 | 2.81 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.11 Other | | 0.1324 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 262 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158839 -390.28673 -390.28673 130.17163 68.992542 41.844424 279.67793 -390.28673 0 158900 -390.28801 -390.28801 13.058277 34.666566 10.655489 -6.1472224 -390.28801 0 159000 -390.28812 -390.28812 1.9578813 1.1834708 2.136466 2.5537072 -390.28812 0 159100 -390.28813 -390.28813 -1.062027 -0.73150847 -1.1011591 -1.3534135 -390.28813 0 159200 -390.28813 -390.28813 0.19444847 0.37152197 0.16351753 0.048305901 -390.28813 0 159300 -390.28813 -390.28813 -0.042546986 -0.048062543 -0.037982333 -0.041596081 -390.28813 0 159400 -390.28813 -390.28813 0.10435868 0.32379457 -0.043828445 0.03310991 -390.28813 0 159500 -390.28813 -390.28813 0.0071730379 0.023892257 0.0028416579 -0.0052148014 -390.28813 0 159600 -390.28813 -390.28813 -0.013849354 -0.02594629 -0.024336155 0.0087343816 -390.28813 0 159631 -390.28813 -390.28813 0.00026818901 0.00050056031 -0.0070104722 0.007314479 -390.28813 0 Loop time of 0.638237 on 1 procs for 792 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286727557 -390.288131881 -390.288131881 Force two-norm initial, final = 0.370601 1.23471e-05 Force max component initial, final = 0.337802 8.83451e-06 Final line search alpha, max atom move = 1 8.83451e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47842 | 0.47842 | 0.47842 | 0.0 | 74.96 Neigh | 0.07106 | 0.07106 | 0.07106 | 0.0 | 11.13 Comm | 0.023687 | 0.023687 | 0.023687 | 0.0 | 3.71 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.13 Other | | 0.06411 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 190 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159631 -390.27631 -390.27631 117.15946 90.991654 30.859926 229.6268 -390.27631 0 159700 -390.27716 -390.27716 3.9664089 6.9198796 3.7227459 1.2566013 -390.27716 0 159800 -390.27719 -390.27719 -2.3163916 -0.31625075 -2.7925476 -3.8403765 -390.27719 0 159900 -390.27721 -390.27721 0.82075402 0.48432005 0.93736986 1.0405721 -390.27721 0 160000 -390.27721 -390.27721 2.2582582 0.49092073 2.7704825 3.5133714 -390.27721 0 160100 -390.27722 -390.27722 -0.73276318 -2.0399579 -0.48925769 0.33092607 -390.27722 0 160200 -390.27722 -390.27722 0.04490283 -0.3628831 0.26434687 0.23324472 -390.27722 0 160300 -390.27722 -390.27722 1.0622881 0.57405727 0.49030107 2.1225059 -390.27722 0 160400 -390.27722 -390.27722 -0.10819723 -0.078402723 -0.076584756 -0.1696042 -390.27722 0 160500 -390.27722 -390.27722 0.011810394 0.030171382 0.0029309141 0.0023288871 -390.27722 0 160600 -390.27722 -390.27722 0.00036994226 0.00056063202 0.00033860306 0.00021059171 -390.27722 0 160700 -390.27722 -390.27722 -7.8396762e-06 4.0580802e-05 -1.2514527e-05 -5.1585303e-05 -390.27722 0 160800 -390.27722 -390.27722 3.0588928e-08 7.3734391e-08 7.9427063e-08 -6.1394672e-08 -390.27722 0 160872 -390.27722 -390.27722 -1.8140648e-08 -1.7246477e-08 -1.2376232e-08 -2.4799235e-08 -390.27722 0 Loop time of 1.15127 on 1 procs for 1241 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27630851 -390.277216521 -390.277216521 Force two-norm initial, final = 0.315474 4.32741e-11 Force max component initial, final = 0.27742 2.99605e-11 Final line search alpha, max atom move = 1 2.99605e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86725 | 0.86725 | 0.86725 | 0.0 | 75.33 Neigh | 0.12273 | 0.12273 | 0.12273 | 0.0 | 10.66 Comm | 0.048242 | 0.048242 | 0.048242 | 0.0 | 4.19 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.12 Other | | 0.1114 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 206 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160872 -390.26862 -390.26862 120.36541 126.90578 37.524635 196.66583 -390.26862 0 160900 -390.26916 -390.26916 11.826693 -14.551475 -3.2900669 53.321622 -390.26916 0 161000 -390.26922 -390.26922 7.1150592 2.9638185 8.6236415 9.7577176 -390.26922 0 161100 -390.26923 -390.26923 9.323612 13.399839 9.4759951 5.0950024 -390.26923 0 161200 -390.26923 -390.26923 -1.6434554 -2.8526859 -1.4736071 -0.60407308 -390.26923 0 161300 -390.26923 -390.26923 0.55202845 0.58182782 -0.26978362 1.3440411 -390.26923 0 161400 -390.26923 -390.26923 0.080505993 -0.095304353 0.11758169 0.21924065 -390.26923 0 161500 -390.26923 -390.26923 -0.085344572 0.0049835747 -0.11907383 -0.14194346 -390.26923 0 161597 -390.26923 -390.26923 -0.021859026 -0.085087967 -0.0044555083 0.023966396 -390.26923 0 Loop time of 0.713273 on 1 procs for 725 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268615153 -390.269228207 -390.269228207 Force two-norm initial, final = 0.297229 0.000112721 Force max component initial, final = 0.237645 0.000102827 Final line search alpha, max atom move = 1 0.000102827 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 78.77 Neigh | 0.047886 | 0.047886 | 0.047886 | 0.0 | 6.71 Comm | 0.020348 | 0.020348 | 0.020348 | 0.0 | 2.85 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.11 Other | | 0.08229 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14411 ave 14411 max 14411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14411 Ave neighs/atom = 124.233 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161597 -390.26453 -390.26453 128.19286 174.27825 46.893215 163.4071 -390.26453 0 161600 -390.26455 -390.26455 39.747568 23.827076 82.502424 12.913205 -390.26455 0 161700 -390.26493 -390.26493 0.10813624 -4.7797544 4.4829915 0.62117164 -390.26493 0 161800 -390.26493 -390.26493 -10.961725 -21.115709 -11.174688 -0.59477944 -390.26493 0 161900 -390.26494 -390.26494 0.44691428 -1.4922775 2.6287468 0.20427361 -390.26494 0 162000 -390.26494 -390.26494 -0.32681635 -0.090107877 -0.64134938 -0.24899178 -390.26494 0 162100 -390.26494 -390.26494 -0.16387546 -0.0094900551 -0.20020893 -0.28192741 -390.26494 0 162200 -390.26494 -390.26494 0.024849976 0.050302433 -0.0061012714 0.030348765 -390.26494 0 162300 -390.26494 -390.26494 -0.0047391857 -0.0027781657 -0.0076513978 -0.0037879935 -390.26494 0 162337 -390.26494 -390.26494 -0.0074718498 -0.0081388252 -0.010840093 -0.0034366314 -390.26494 0 Loop time of 0.571888 on 1 procs for 740 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264527725 -390.264939172 -390.264939172 Force two-norm initial, final = 0.300727 1.96534e-05 Force max component initial, final = 0.210625 1.31038e-05 Final line search alpha, max atom move = 1 1.31038e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45274 | 0.45274 | 0.45274 | 0.0 | 79.17 Neigh | 0.036718 | 0.036718 | 0.036718 | 0.0 | 6.42 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 3.60 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.14 Other | | 0.0609 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162337 -390.264 -390.264 66.286881 78.850791 36.065008 83.944845 -390.264 0 162400 -390.26411 -390.26411 -1.8319795 -2.6347197 -0.93460033 -1.9266184 -390.26411 0 162500 -390.26412 -390.26412 -0.46006086 -2.9143787 2.1342068 -0.60001075 -390.26412 0 162600 -390.26412 -390.26412 -0.19291895 -0.048484467 -0.15052222 -0.37975015 -390.26412 0 162700 -390.26412 -390.26412 -0.014288399 -0.04288097 0.041929538 -0.041913764 -390.26412 0 162800 -390.26412 -390.26412 0.0001527014 -0.021890213 0.021261412 0.0010869056 -390.26412 0 162900 -390.26412 -390.26412 0.036473207 0.050258799 0.0097641119 0.049396709 -390.26412 0 163000 -390.26412 -390.26412 0.00064523391 0.0022651966 -0.0010051796 0.00067568477 -390.26412 0 163100 -390.26412 -390.26412 0.00031239311 0.0017634445 -0.00055611569 -0.00027014948 -390.26412 0 163200 -390.26412 -390.26412 1.2002199e-05 7.2803036e-06 1.8775812e-05 9.9504801e-06 -390.26412 0 163300 -390.26412 -390.26412 -1.037149e-08 -1.6914919e-08 -1.3872529e-08 -3.2702395e-10 -390.26412 0 163359 -390.26412 -390.26412 -3.1648274e-09 -1.0942592e-08 -6.6284453e-09 8.0765549e-09 -390.26412 0 Loop time of 1.06337 on 1 procs for 1022 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263998505 -390.264119797 -390.264119797 Force two-norm initial, final = 0.149479 1.87921e-11 Force max component initial, final = 0.10147 1.32281e-11 Final line search alpha, max atom move = 1 1.32281e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.919 | 0.919 | 0.919 | 0.0 | 86.42 Neigh | 0.0098836 | 0.0098836 | 0.0098836 | 0.0 | 0.93 Comm | 0.052079 | 0.052079 | 0.052079 | 0.0 | 4.90 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.09 Other | | 0.08123 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163359 -390.26409 -390.26409 0.59796547 9.5927977 -8.2960108 0.49710948 -390.26409 0 163400 -390.26409 -390.26409 0.015044987 0.070671265 -0.018386062 -0.0071502421 -390.26409 0 163436 -390.26409 -390.26409 0.022212314 0.012365793 0.028232559 0.026038592 -390.26409 0 Loop time of 0.0857089 on 1 procs for 77 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264093072 -390.264093205 -390.264093205 Force two-norm initial, final = 0.0153447 5.46357e-05 Force max component initial, final = 0.0115971 3.41317e-05 Final line search alpha, max atom move = 1 3.41317e-05 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067308 | 0.067308 | 0.067308 | 0.0 | 78.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 1.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.08 Other | | 0.01689 | | | 19.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163436 -390.26478 -390.26478 -68.949524 -64.606142 -62.316132 -79.926299 -390.26478 0 163500 -390.26489 -390.26489 1.674445 4.4597882 -1.0225409 1.5860878 -390.26489 0 163600 -390.2649 -390.2649 1.3213745 5.381198 -2.2343225 0.81724799 -390.2649 0 163700 -390.2649 -390.2649 0.57913402 0.57139262 0.90296039 0.26304904 -390.2649 0 163800 -390.2649 -390.2649 -0.053090281 -0.093320614 -0.038514053 -0.027436177 -390.2649 0 163900 -390.2649 -390.2649 0.6374599 0.5401492 0.66326538 0.7089651 -390.2649 0 164000 -390.2649 -390.2649 0.024687973 0.046580362 0.031897862 -0.004414305 -390.2649 0 164100 -390.2649 -390.2649 -0.008686184 -0.0096003202 -0.017824705 0.0013664737 -390.2649 0 164200 -390.2649 -390.2649 0.00058070445 0.00093891406 -0.0018491302 0.0026523295 -390.2649 0 164269 -390.2649 -390.2649 1.0826898e-05 6.3894158e-05 -0.00018715033 0.00015573687 -390.2649 0 Loop time of 0.757833 on 1 procs for 833 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264777235 -390.264903288 -390.264903288 Force two-norm initial, final = 0.14855 7.16048e-07 Force max component initial, final = 0.0966257 2.26227e-07 Final line search alpha, max atom move = 1 2.26227e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67951 | 0.67951 | 0.67951 | 0.0 | 89.67 Neigh | 0.0052164 | 0.0052164 | 0.0052164 | 0.0 | 0.69 Comm | 0.017084 | 0.017084 | 0.017084 | 0.0 | 2.25 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.10 Other | | 0.0551 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164269 -390.26891 -390.26891 -125.44022 -155.6547 -60.623281 -160.0427 -390.26891 0 164300 -390.26929 -390.26929 49.405637 41.954319 39.553742 66.70885 -390.26929 0 164400 -390.26932 -390.26932 10.50921 13.533251 9.9554586 8.0389194 -390.26932 0 164500 -390.26933 -390.26933 3.4128998 3.6747009 3.4125441 3.1514543 -390.26933 0 164600 -390.26933 -390.26933 -0.75995009 -1.3365828 -0.54362508 -0.39964242 -390.26933 0 164700 -390.26933 -390.26933 -1.0817836 -2.3993268 -0.51158286 -0.33444108 -390.26933 0 164800 -390.26933 -390.26933 0.043324087 0.04893516 0.045834772 0.035202329 -390.26933 0 164900 -390.26933 -390.26933 0.00648225 0.0056293153 0.012330967 0.0014864674 -390.26933 0 165000 -390.26933 -390.26933 -0.0091365805 -0.011399297 -0.0089074603 -0.0071029846 -390.26933 0 165100 -390.26933 -390.26933 0.0084316252 0.0061834487 0.014655885 0.0044555416 -390.26933 0 165200 -390.26933 -390.26933 0.0017898584 0.0025350528 0.0007358319 0.0020986903 -390.26933 0 165300 -390.26933 -390.26933 0.0016644124 0.0020871874 0.0008893718 0.002016678 -390.26933 0 165373 -390.26933 -390.26933 -0.0044149405 -0.00090060432 -0.0095820287 -0.0027621886 -390.26933 0 Loop time of 0.805924 on 1 procs for 1104 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268911594 -390.269332363 -390.269332363 Force two-norm initial, final = 0.286569 1.25938e-05 Force max component initial, final = 0.193454 1.15801e-05 Final line search alpha, max atom move = 1 1.15801e-05 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68249 | 0.68249 | 0.68249 | 0.0 | 84.68 Neigh | 0.022268 | 0.022268 | 0.022268 | 0.0 | 2.76 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 3.04 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.13 Other | | 0.07545 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165373 -390.27698 -390.27698 -118.45772 -111.81527 -57.674154 -185.88375 -390.27698 0 165400 -390.27751 -390.27751 -9.2568344 -21.970555 -2.4795074 -3.3204409 -390.27751 0 165500 -390.27755 -390.27755 -1.8790798 -5.4189923 0.48995589 -0.70820296 -390.27755 0 165600 -390.27756 -390.27756 -4.3339409 -7.1802608 -3.7107748 -2.1107872 -390.27756 0 165700 -390.27757 -390.27757 0.057207851 -0.16817023 0.15451042 0.18528337 -390.27757 0 165800 -390.27757 -390.27757 -0.053208325 -0.0029205133 -0.10460248 -0.052101981 -390.27757 0 165900 -390.27757 -390.27757 -0.14096044 -0.25074484 -0.31090992 0.13877344 -390.27757 0 166000 -390.27757 -390.27757 0.0040466706 -0.023727603 -0.014232131 0.050099746 -390.27757 0 166100 -390.27757 -390.27757 0.0054638935 0.01943937 -0.0076492073 0.0046015177 -390.27757 0 166200 -390.27757 -390.27757 -3.4088667e-05 -4.5434533e-05 3.2590049e-05 -8.9421516e-05 -390.27757 0 166246 -390.27757 -390.27757 -4.643271e-05 -8.7316345e-05 -0.00015487975 0.00010289797 -390.27757 0 Loop time of 0.763584 on 1 procs for 873 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276979172 -390.277566573 -390.277566573 Force two-norm initial, final = 0.281643 5.1533e-07 Force max component initial, final = 0.22465 1.87147e-07 Final line search alpha, max atom move = 1 1.87147e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57463 | 0.57463 | 0.57463 | 0.0 | 75.25 Neigh | 0.034025 | 0.034025 | 0.034025 | 0.0 | 4.46 Comm | 0.032914 | 0.032914 | 0.032914 | 0.0 | 4.31 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.016408 | 0.016408 | 0.016408 | 0.0 | 2.15 Other | | 0.1054 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166246 -390.288 -390.288 -109.68898 -73.825343 -48.152795 -207.08879 -390.288 0 166300 -390.28882 -390.28882 11.869606 22.249984 7.1959231 6.1629126 -390.28882 0 166400 -390.28888 -390.28888 9.2989725 20.223826 0.74957326 6.9235177 -390.28888 0 166500 -390.28889 -390.28889 0.64860162 2.7433389 2.4315439 -3.229078 -390.28889 0 166600 -390.28889 -390.28889 1.5246386 3.0279496 1.2339323 0.3120339 -390.28889 0 166700 -390.28889 -390.28889 -0.092847558 -0.17597285 -0.048525352 -0.054044472 -390.28889 0 166800 -390.28889 -390.28889 -0.26162863 -0.16690478 -0.24604228 -0.37193882 -390.28889 0 166900 -390.28889 -390.28889 0.002855747 0.0039097516 0.0024217216 0.0022357678 -390.28889 0 166909 -390.28889 -390.28889 0.0086254866 -0.00029484893 0.023053553 0.0031177555 -390.28889 0 Loop time of 0.539414 on 1 procs for 663 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.288003661 -390.288894988 -390.288894988 Force two-norm initial, final = 0.286334 2.83279e-05 Force max component initial, final = 0.250238 2.78511e-05 Final line search alpha, max atom move = 1 2.78511e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40922 | 0.40922 | 0.40922 | 0.0 | 75.86 Neigh | 0.050596 | 0.050596 | 0.050596 | 0.0 | 9.38 Comm | 0.033306 | 0.033306 | 0.033306 | 0.0 | 6.17 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.11 Other | | 0.04554 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166909 -390.30157 -390.30157 -105.62373 -45.77724 -44.391534 -226.70242 -390.30157 0 167000 -390.30276 -390.30276 -8.1458761 -17.438719 -2.6569804 -4.3419286 -390.30276 0 167100 -390.30279 -390.30279 -0.03065965 3.2204811 -1.0934492 -2.2190108 -390.30279 0 167200 -390.30279 -390.30279 -2.5236876 -2.8370911 -2.5343534 -2.1996183 -390.30279 0 167300 -390.30279 -390.30279 0.60795673 0.50963035 0.69202102 0.62221883 -390.30279 0 167400 -390.30279 -390.30279 -0.24534468 -0.44230146 0.26636265 -0.56009522 -390.30279 0 167500 -390.30279 -390.30279 -0.0041554263 0.018786229 -0.024975805 -0.0062767028 -390.30279 0 167600 -390.30279 -390.30279 -0.01789735 -0.056853304 0.012979692 -0.0098184376 -390.30279 0 167700 -390.30279 -390.30279 0.033177769 0.0031271026 0.061354035 0.03505217 -390.30279 0 167800 -390.30279 -390.30279 0.0089610784 0.0098418346 -0.0029388367 0.019980237 -390.30279 0 167900 -390.30279 -390.30279 0.023883162 0.0047083707 0.029044912 0.037896205 -390.30279 0 168000 -390.30279 -390.30279 9.4241322e-05 -0.00026240903 0.00019942338 0.00034570961 -390.30279 0 168100 -390.30279 -390.30279 0.00034263048 0.00043654564 0.00026006066 0.00033128514 -390.30279 0 168200 -390.30279 -390.30279 -3.1715497e-06 8.8226416e-06 1.2698176e-05 -3.1035467e-05 -390.30279 0 168300 -390.30279 -390.30279 -3.4800514e-07 -1.8989938e-07 -4.6332136e-07 -3.9079467e-07 -390.30279 0 168383 -390.30279 -390.30279 1.6297141e-09 3.2533787e-09 4.6496962e-09 -3.0139327e-09 -390.30279 0 Loop time of 1.31917 on 1 procs for 1474 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.30157351 -390.302794025 -390.302794025 Force two-norm initial, final = 0.302417 1.41759e-11 Force max component initial, final = 0.273884 5.616e-12 Final line search alpha, max atom move = 1 5.616e-12 Iterations, force evaluations = 1474 2948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0839 | 1.0839 | 1.0839 | 0.0 | 82.17 Neigh | 0.027851 | 0.027851 | 0.027851 | 0.0 | 2.11 Comm | 0.048131 | 0.048131 | 0.048131 | 0.0 | 3.65 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.11 Other | | 0.1576 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168383 -390.31791 -390.31791 -133.7534 -33.418225 -101.78759 -266.05438 -390.31791 0 168400 -390.31933 -390.31933 12.895761 -14.251735 -59.706006 112.64503 -390.31933 0 168500 -390.31955 -390.31955 5.7008264 5.539476 6.98021 4.5827933 -390.31955 0 168600 -390.31959 -390.31959 -2.484601 3.2159911 -7.7921801 -2.8776138 -390.31959 0 168700 -390.31959 -390.31959 -0.75561432 -6.2677841 3.7609133 0.24002776 -390.31959 0 168800 -390.31959 -390.31959 0.07357956 2.2594188 -1.3849339 -0.65374624 -390.31959 0 168900 -390.31959 -390.31959 -0.56970977 -0.59549046 -0.56615669 -0.54748216 -390.31959 0 169000 -390.31959 -390.31959 0.022969807 -0.30539916 0.46255627 -0.088247692 -390.31959 0 169100 -390.31959 -390.31959 -0.0051618236 -0.031051316 0.037768286 -0.022202441 -390.31959 0 169200 -390.31959 -390.31959 0.0028258594 0.0065539846 0.0010059721 0.00091762149 -390.31959 0 169300 -390.31959 -390.31959 0.0011886732 0.00088633265 0.0015569981 0.0011226888 -390.31959 0 169400 -390.31959 -390.31959 0.0016018885 0.0027308266 0.00056459906 0.0015102399 -390.31959 0 169500 -390.31959 -390.31959 -3.9991496e-05 -4.3117452e-05 -4.609948e-05 -3.0757555e-05 -390.31959 0 169600 -390.31959 -390.31959 -4.1908196e-06 -4.0382346e-06 -4.0414541e-06 -4.49277e-06 -390.31959 0 169664 -390.31959 -390.31959 1.1261746e-08 1.3645102e-08 1.0063798e-08 1.0076337e-08 -390.31959 0 Loop time of 1.34235 on 1 procs for 1281 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317906569 -390.319594109 -390.319594109 Force two-norm initial, final = 0.367356 3.00153e-11 Force max component initial, final = 0.321344 1.64755e-11 Final line search alpha, max atom move = 1 1.64755e-11 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0766 | 1.0766 | 1.0766 | 0.0 | 80.20 Neigh | 0.047198 | 0.047198 | 0.047198 | 0.0 | 3.52 Comm | 0.043904 | 0.043904 | 0.043904 | 0.0 | 3.27 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.09 Other | | 0.1732 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169664 -390.33695 -390.33695 -126.10403 -14.890696 -90.34042 -273.08097 -390.33695 0 169700 -390.33885 -390.33885 2.127587 -20.596709 30.557752 -3.5782813 -390.33885 0 169800 -390.339 -390.339 2.5384863 12.899217 -7.6883805 2.4046219 -390.339 0 169900 -390.33902 -390.33902 -2.1073321 -1.6684525 -2.7249988 -1.928545 -390.33902 0 170000 -390.33903 -390.33903 0.49673654 0.26165614 1.2658048 -0.0372513 -390.33903 0 170100 -390.33903 -390.33903 0.11196483 0.14198622 0.02466151 0.16924676 -390.33903 0 170200 -390.33903 -390.33903 0.078898115 -0.0539038 -0.048927937 0.33952608 -390.33903 0 170300 -390.33903 -390.33903 -0.093345893 -0.017531117 -0.13186711 -0.13063945 -390.33903 0 170400 -390.33903 -390.33903 -0.0055619612 -0.020169342 0.015655745 -0.012172287 -390.33903 0 170500 -390.33903 -390.33903 -0.012426322 -0.010176392 -0.010396203 -0.016706371 -390.33903 0 170600 -390.33903 -390.33903 -0.0025709301 -0.003822474 -0.0024495506 -0.0014407658 -390.33903 0 170700 -390.33903 -390.33903 -0.0010550792 -0.0014729289 -0.001805245 0.00011293646 -390.33903 0 170800 -390.33903 -390.33903 -0.00031012774 -0.00052504919 6.6560324e-05 -0.00047189434 -390.33903 0 170900 -390.33903 -390.33903 4.5190046e-06 9.1257149e-06 4.2141162e-06 2.171828e-07 -390.33903 0 171000 -390.33903 -390.33903 3.3842014e-08 1.7301165e-08 5.0882485e-08 3.3342391e-08 -390.33903 0 171100 -390.33903 -390.33903 -9.5940079e-10 -6.7865779e-09 7.9031666e-10 3.1180589e-09 -390.33903 0 171101 -390.33903 -390.33903 1.6336204e-08 2.1343362e-08 1.3035069e-08 1.4630181e-08 -390.33903 0 Loop time of 1.0517 on 1 procs for 1437 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336949321 -390.33903085 -390.33903085 Force two-norm initial, final = 0.372038 3.68797e-11 Force max component initial, final = 0.329747 2.57632e-11 Final line search alpha, max atom move = 1 2.57632e-11 Iterations, force evaluations = 1437 2874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85787 | 0.85787 | 0.85787 | 0.0 | 81.57 Neigh | 0.059134 | 0.059134 | 0.059134 | 0.0 | 5.62 Comm | 0.032868 | 0.032868 | 0.032868 | 0.0 | 3.13 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.03 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.13 Other | | 0.1002 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 103 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171101 -390.35759 -390.35759 -189.99146 -41.61956 -82.896465 -445.45835 -390.35759 0 171200 -390.36124 -390.36124 4.5710299 5.7766293 0.79267185 7.1437887 -390.36124 0 171300 -390.36133 -390.36133 15.743411 -5.9515393 54.790316 -1.6085439 -390.36133 0 171400 -390.36136 -390.36136 4.7220422 7.9978032 -0.23006913 6.3983926 -390.36136 0 171500 -390.36137 -390.36137 1.5899614 2.505863 0.70466241 1.5593589 -390.36137 0 171600 -390.36137 -390.36137 -0.21568026 -0.19402901 -0.2814387 -0.17157308 -390.36137 0 171700 -390.36137 -390.36137 -0.20125462 -0.40536279 -0.2227212 0.024320122 -390.36137 0 171800 -390.36137 -390.36137 0.028014575 0.028358035 0.042414368 0.013271323 -390.36137 0 171900 -390.36137 -390.36137 0.0020840205 -0.0030088332 0.0079067957 0.0013540991 -390.36137 0 172000 -390.36137 -390.36137 0.00056873495 -4.2327394e-06 0.00034974676 0.0013606908 -390.36137 0 172081 -390.36137 -390.36137 -0.00027600327 -0.00071083099 9.5516548e-05 -0.00021269535 -390.36137 0 Loop time of 0.866481 on 1 procs for 980 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357593612 -390.361367052 -390.361367052 Force two-norm initial, final = 0.571169 1.37727e-06 Force max component initial, final = 0.537749 8.57587e-07 Final line search alpha, max atom move = 1 8.57587e-07 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58077 | 0.58077 | 0.58077 | 0.0 | 67.03 Neigh | 0.1501 | 0.1501 | 0.1501 | 0.0 | 17.32 Comm | 0.055406 | 0.055406 | 0.055406 | 0.0 | 6.39 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.07916 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172081 -390.3871 -390.3871 -345.24841 -186.90574 -120.97959 -727.85989 -390.3871 0 172100 -390.39281 -390.39281 -264.07404 -179.26367 -345.7565 -267.20196 -390.39281 0 172200 -390.39379 -390.39379 7.148323 7.1900059 8.9069864 5.3479767 -390.39379 0 172300 -390.394 -390.394 -15.724458 -2.7834609 -27.034504 -17.35541 -390.394 0 172400 -390.39401 -390.39401 -2.4823025 -2.2548596 -2.8464658 -2.3455822 -390.39401 0 172500 -390.39401 -390.39401 -0.42143678 -0.16697891 -0.63793207 -0.45939936 -390.39401 0 172600 -390.39401 -390.39401 -0.24967858 -0.39256628 -0.16018326 -0.19628618 -390.39401 0 172700 -390.39401 -390.39401 0.24764178 0.39803322 0.24993717 0.09495493 -390.39401 0 172800 -390.39401 -390.39401 0.0060397756 0.012193907 -0.014180346 0.020105766 -390.39401 0 172900 -390.39401 -390.39401 -0.0074513321 0.0016708635 -0.0049204288 -0.019104431 -390.39401 0 173000 -390.39401 -390.39401 0.065201652 0.091366171 0.0096796551 0.09455913 -390.39401 0 173100 -390.39401 -390.39401 0.0075527837 0.018115536 0.0035777602 0.00096505496 -390.39401 0 173200 -390.39401 -390.39401 0.00032751552 -0.0081887144 0.040393158 -0.031221898 -390.39401 0 173242 -390.39401 -390.39401 -0.00046227469 -0.00045396736 -0.00051771579 -0.00041514092 -390.39401 0 Loop time of 0.909377 on 1 procs for 1161 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38709793 -390.39401414 -390.39401414 Force two-norm initial, final = 0.94049 1.00775e-06 Force max component initial, final = 0.878238 6.24238e-07 Final line search alpha, max atom move = 1 6.24238e-07 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74275 | 0.74275 | 0.74275 | 0.0 | 81.68 Neigh | 0.05363 | 0.05363 | 0.05363 | 0.0 | 5.90 Comm | 0.028893 | 0.028893 | 0.028893 | 0.0 | 3.18 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.12 Other | | 0.08272 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 159 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173242 -390.42886 -390.42886 -335.0765 -157.30631 -106.99812 -740.92506 -390.42886 0 173300 -390.43578 -390.43578 -1.1198375 5.6956893 35.580002 -44.635204 -390.43578 0 173400 -390.43619 -390.43619 11.152629 8.117531 5.7213561 19.618999 -390.43619 0 173500 -390.43622 -390.43622 0.12866012 0.4566389 -0.41842988 0.34777136 -390.43622 0 173600 -390.43622 -390.43622 -0.26495605 -0.28374672 -0.23707023 -0.2740512 -390.43622 0 173700 -390.43622 -390.43622 -0.50208903 -0.69078234 -0.36014079 -0.45534397 -390.43622 0 173800 -390.43622 -390.43622 0.20811893 -0.045951774 0.2458149 0.42449365 -390.43622 0 173900 -390.43622 -390.43622 0.04508583 0.029148793 0.044174642 0.061934053 -390.43622 0 174000 -390.43622 -390.43622 -0.0075784671 -0.024608609 -0.011308363 0.01318157 -390.43622 0 174100 -390.43622 -390.43622 0.03121083 0.029831197 0.044237123 0.01956417 -390.43622 0 174200 -390.43622 -390.43622 0.017542666 0.022434189 0.01757818 0.012615629 -390.43622 0 174271 -390.43622 -390.43622 0.00012959103 0.0032809791 -0.001972825 -0.00091938098 -390.43622 0 Loop time of 0.882722 on 1 procs for 1029 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.428856639 -390.436221672 -390.436221672 Force two-norm initial, final = 0.946894 6.82971e-06 Force max component initial, final = 0.893459 3.95327e-06 Final line search alpha, max atom move = 1 3.95327e-06 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69701 | 0.69701 | 0.69701 | 0.0 | 78.96 Neigh | 0.061588 | 0.061588 | 0.061588 | 0.0 | 6.98 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 2.89 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.10 Other | | 0.09748 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 193 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174271 -390.47873 -390.47873 -361.57241 -207.45491 -129.84013 -747.4222 -390.47873 0 174300 -390.48547 -390.48547 72.546459 82.157607 48.146296 87.335475 -390.48547 0 174400 -390.48657 -390.48657 -5.4750884 -7.0947601 -7.868608 -1.461897 -390.48657 0 174500 -390.48665 -390.48665 5.3289928 7.4011387 4.2238173 4.3620224 -390.48665 0 174600 -390.48666 -390.48666 -0.56962533 0.49201427 -0.45823297 -1.7426573 -390.48666 0 174700 -390.48666 -390.48666 0.026420688 0.17354407 -0.19801713 0.10373512 -390.48666 0 174800 -390.48666 -390.48666 0.05340357 0.0052760867 0.052235295 0.10269933 -390.48666 0 174900 -390.48666 -390.48666 -0.05417786 -0.071515482 -0.029079259 -0.061938841 -390.48666 0 175000 -390.48666 -390.48666 0.012081539 0.024136872 0.03012357 -0.018015824 -390.48666 0 175100 -390.48666 -390.48666 0.0002000066 0.00022770221 0.00021350498 0.0001588126 -390.48666 0 175200 -390.48666 -390.48666 9.0560783e-05 7.1240937e-05 0.00011915432 8.1287089e-05 -390.48666 0 175300 -390.48666 -390.48666 6.4684527e-05 3.9914407e-05 6.2158333e-05 9.1980841e-05 -390.48666 0 175400 -390.48666 -390.48666 -2.9952859e-05 -4.662457e-05 -2.8989019e-05 -1.4244989e-05 -390.48666 0 175432 -390.48666 -390.48666 2.6282441e-08 -2.6729172e-06 1.2868879e-06 1.4648765e-06 -390.48666 0 Loop time of 0.775752 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478731947 -390.48665941 -390.48665941 Force two-norm initial, final = 0.974809 4.13496e-09 Force max component initial, final = 0.900778 3.21893e-09 Final line search alpha, max atom move = 1 3.21893e-09 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60919 | 0.60919 | 0.60919 | 0.0 | 78.53 Neigh | 0.057154 | 0.057154 | 0.057154 | 0.0 | 7.37 Comm | 0.028557 | 0.028557 | 0.028557 | 0.0 | 3.68 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.14 Other | | 0.07958 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 176 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175432 -390.5333 -390.5333 -320.0371 -170.16777 -98.106705 -691.83682 -390.5333 0 175500 -390.53975 -390.53975 -47.476196 -38.565957 -38.942884 -64.919746 -390.53975 0 175600 -390.53998 -390.53998 33.780541 49.352428 34.489893 17.499301 -390.53998 0 175700 -390.54 -390.54 -3.2904155 -1.7752157 -5.2870602 -2.8089705 -390.54 0 175800 -390.54 -390.54 1.9962272 2.7626916 1.5263959 1.6995941 -390.54 0 175900 -390.54 -390.54 -0.1392172 -0.20658523 -0.15109012 -0.059976249 -390.54 0 176000 -390.54 -390.54 0.097604116 0.22578386 0.00029501448 0.066733476 -390.54 0 176100 -390.54 -390.54 0.07946226 0.065596907 -0.043997705 0.21678758 -390.54 0 176200 -390.54 -390.54 0.02581092 0.01996889 0.0430216 0.014442269 -390.54 0 176300 -390.54 -390.54 0.019415716 0.01235064 0.028595361 0.017301147 -390.54 0 176400 -390.54 -390.54 -1.4838904e-05 0.00048889147 -0.00014604441 -0.00038736377 -390.54 0 176500 -390.54 -390.54 -0.00086673905 -0.0006571707 -0.001031706 -0.00091134044 -390.54 0 176600 -390.54 -390.54 -3.3624389e-06 -5.0003435e-06 -3.1690428e-05 2.6603454e-05 -390.54 0 176700 -390.54 -390.54 -8.7440148e-06 4.496832e-06 -3.2363665e-05 1.6347885e-06 -390.54 0 176800 -390.54 -390.54 -4.6182713e-06 -2.6105556e-06 -5.8011942e-06 -5.4430642e-06 -390.54 0 176900 -390.54 -390.54 -7.7039016e-07 -6.7636138e-07 -1.0649737e-06 -5.6983536e-07 -390.54 0 176976 -390.54 -390.54 -1.2135605e-09 1.4489803e-09 -4.8555099e-09 -2.3415179e-10 -390.54 0 Loop time of 1.57442 on 1 procs for 1544 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533298061 -390.54000366 -390.54000366 Force two-norm initial, final = 0.89366 9.82726e-12 Force max component initial, final = 0.833292 5.84477e-12 Final line search alpha, max atom move = 1 5.84477e-12 Iterations, force evaluations = 1544 3088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.229 | 1.229 | 1.229 | 0.0 | 78.06 Neigh | 0.12715 | 0.12715 | 0.12715 | 0.0 | 8.08 Comm | 0.050212 | 0.050212 | 0.050212 | 0.0 | 3.19 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.09 Other | | 0.1663 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 190 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176976 -390.58356 -390.58356 -257.88836 -145.97334 -60.864088 -566.82765 -390.58356 0 177000 -390.58753 -390.58753 -19.651272 -22.272393 -11.493773 -25.18765 -390.58753 0 177100 -390.58812 -390.58812 3.5251906 -5.3314002 7.3498025 8.5571695 -390.58812 0 177200 -390.58813 -390.58813 1.8597406 0.22963676 4.6201731 0.72941186 -390.58813 0 177300 -390.58813 -390.58813 -0.59498989 0.4507362 -1.3211298 -0.91457601 -390.58813 0 177400 -390.58813 -390.58813 -0.15749651 -0.38247745 -0.17508684 0.085074768 -390.58813 0 177500 -390.58813 -390.58813 0.031901791 0.041971758 0.0036306799 0.050102936 -390.58813 0 177600 -390.58813 -390.58813 0.02713367 0.018529273 0.02185305 0.041018686 -390.58813 0 177700 -390.58813 -390.58813 4.1521911e-06 -2.3745568e-05 -8.6036749e-07 3.7062509e-05 -390.58813 0 177728 -390.58813 -390.58813 8.2147986e-07 9.3654618e-06 7.3327133e-06 -1.4233736e-05 -390.58813 0 Loop time of 0.60514 on 1 procs for 752 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.583562271 -390.588132343 -390.588132343 Force two-norm initial, final = 0.732028 3.20729e-08 Force max component initial, final = 0.682397 1.71403e-08 Final line search alpha, max atom move = 1 1.71403e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47058 | 0.47058 | 0.47058 | 0.0 | 77.76 Neigh | 0.04206 | 0.04206 | 0.04206 | 0.0 | 6.95 Comm | 0.020332 | 0.020332 | 0.020332 | 0.0 | 3.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.12 Other | | 0.0713 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177728 -390.62129 -390.62129 -177.42166 -123.60417 -15.000264 -393.66055 -390.62129 0 177800 -390.62352 -390.62352 -6.3577686 -19.550794 4.1820762 -3.7045884 -390.62352 0 177900 -390.62358 -390.62358 4.3304555 3.8814837 4.56098 4.5489028 -390.62358 0 178000 -390.62359 -390.62359 -0.0048332903 0.1432182 -0.23409587 0.076377807 -390.62359 0 178100 -390.62359 -390.62359 0.13026751 0.29216806 -0.080117714 0.17875218 -390.62359 0 178200 -390.62359 -390.62359 0.017176716 0.01784227 0.0060345129 0.027653365 -390.62359 0 178300 -390.62359 -390.62359 0.0061016842 0.0067672533 0.012304798 -0.00076699905 -390.62359 0 178376 -390.62359 -390.62359 0.0026256804 0.0033010695 0.0058248931 -0.0012489216 -390.62359 0 Loop time of 0.910899 on 1 procs for 648 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.621290027 -390.62358633 -390.62358633 Force two-norm initial, final = 0.513893 9.43498e-06 Force max component initial, final = 0.473738 7.00678e-06 Final line search alpha, max atom move = 1 7.00678e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71994 | 0.71994 | 0.71994 | 0.0 | 79.04 Neigh | 0.10391 | 0.10391 | 0.10391 | 0.0 | 11.41 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 1.88 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.07 Other | | 0.06916 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178376 -390.64076 -390.64076 -90.133989 -103.68337 25.894583 -192.61318 -390.64076 0 178400 -390.64123 -390.64123 7.0810802 18.509714 -0.62989334 3.3634202 -390.64123 0 178500 -390.64129 -390.64129 -0.87180414 0.68770022 -4.2488772 0.9457646 -390.64129 0 178600 -390.6413 -390.6413 0.35908503 -0.035811268 0.35521419 0.75785217 -390.6413 0 178700 -390.6413 -390.6413 0.085975194 0.088519964 0.032108064 0.13729755 -390.6413 0 178800 -390.6413 -390.6413 -0.029908266 -0.015426861 -0.031326423 -0.042971514 -390.6413 0 178900 -390.6413 -390.6413 -0.0065517342 0.00046860062 -0.0063636373 -0.013760166 -390.6413 0 179000 -390.6413 -390.6413 4.6690911e-05 1.2257163e-05 9.1767e-05 3.6048569e-05 -390.6413 0 179055 -390.6413 -390.6413 -2.9276924e-05 -8.932776e-05 5.258118e-05 -5.1084191e-05 -390.6413 0 Loop time of 0.584779 on 1 procs for 679 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.640764476 -390.641295998 -390.641295998 Force two-norm initial, final = 0.272623 1.74485e-07 Force max component initial, final = 0.23173 1.07462e-07 Final line search alpha, max atom move = 1 1.07462e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42976 | 0.42976 | 0.42976 | 0.0 | 73.49 Neigh | 0.093466 | 0.093466 | 0.093466 | 0.0 | 15.98 Comm | 0.016121 | 0.016121 | 0.016121 | 0.0 | 2.76 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.04474 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14555 ave 14555 max 14555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14555 Ave neighs/atom = 125.474 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179055 -390.64072 -390.64072 -2.4840078 -74.66956 59.392704 7.824833 -390.64072 0 179100 -390.64074 -390.64074 -0.24507833 -0.36020222 -0.18438645 -0.19064632 -390.64074 0 179200 -390.64074 -390.64074 -0.0012712014 -0.0034287027 -0.00056696131 0.00018205972 -390.64074 0 179300 -390.64074 -390.64074 -0.00028715707 0.00099142665 -0.00048211462 -0.0013707832 -390.64074 0 179400 -390.64074 -390.64074 -0.0012928315 -0.0062888348 0.0029838026 -0.00057346234 -390.64074 0 179405 -390.64074 -390.64074 0.0035169554 -0.0045374992 0.014854046 0.00023431976 -390.64074 0 Loop time of 0.391523 on 1 procs for 350 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.640723842 -390.640736064 -390.640736064 Force two-norm initial, final = 0.115227 1.94965e-05 Force max component initial, final = 0.0898215 1.78661e-05 Final line search alpha, max atom move = 1 1.78661e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29854 | 0.29854 | 0.29854 | 0.0 | 76.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031011 | 0.031011 | 0.031011 | 0.0 | 7.92 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.09 Other | | 0.06156 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179405 -390.62147 -390.62147 96.306911 27.881815 45.341365 215.69755 -390.62147 0 179500 -390.62207 -390.62207 -8.5528728 -18.014595 4.2551412 -11.899165 -390.62207 0 179600 -390.62208 -390.62208 0.027330394 -0.060652714 0.26362732 -0.12098342 -390.62208 0 179700 -390.62208 -390.62208 -0.10145287 -0.098618709 -0.1398246 -0.065915294 -390.62208 0 179800 -390.62208 -390.62208 -0.0059544948 -0.0051426915 -0.0168214 0.0041006073 -390.62208 0 179900 -390.62208 -390.62208 0.000459244 0.0011326657 0.0040915651 -0.0038464988 -390.62208 0 179923 -390.62208 -390.62208 -0.0018940013 0.003263179 -0.0093041307 0.00035894783 -390.62208 0 Loop time of 0.459779 on 1 procs for 518 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.621466204 -390.622080125 -390.622080125 Force two-norm initial, final = 0.277096 1.88446e-05 Force max component initial, final = 0.259467 1.11939e-05 Final line search alpha, max atom move = 1 1.11939e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34791 | 0.34791 | 0.34791 | 0.0 | 75.67 Neigh | 0.032295 | 0.032295 | 0.032295 | 0.0 | 7.02 Comm | 0.031812 | 0.031812 | 0.031812 | 0.0 | 6.92 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.13 Other | | 0.04707 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179923 -390.60345 -390.60345 88.379887 -23.186106 73.451562 214.87421 -390.60345 0 180000 -390.60403 -390.60403 -3.7759423 -6.2346869 0.91350661 -6.0066465 -390.60403 0 180100 -390.60404 -390.60404 -1.3215311 -2.6106074 0.83698865 -2.1909745 -390.60404 0 180200 -390.60405 -390.60405 3.0648908 5.776589 -0.056298126 3.4743814 -390.60405 0 180300 -390.60405 -390.60405 0.17461752 0.20929936 0.16163882 0.15291437 -390.60405 0 180400 -390.60405 -390.60405 0.11341418 0.12115445 0.071255702 0.14783239 -390.60405 0 180483 -390.60405 -390.60405 -0.011168104 -0.0086646367 -0.0054986496 -0.019341025 -390.60405 0 Loop time of 0.460654 on 1 procs for 560 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.603449672 -390.604048024 -390.604048024 Force two-norm initial, final = 0.284515 3.08477e-05 Force max component initial, final = 0.25851 2.32659e-05 Final line search alpha, max atom move = 1 2.32659e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3449 | 0.3449 | 0.3449 | 0.0 | 74.87 Neigh | 0.048516 | 0.048516 | 0.048516 | 0.0 | 10.53 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 3.85 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.13 Other | | 0.04877 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180483 -390.57711 -390.57711 141.17611 23.207394 81.019413 319.30152 -390.57711 0 180500 -390.57824 -390.57824 -138.3875 -140.80641 -135.27229 -139.08379 -390.57824 0 180600 -390.57845 -390.57845 -2.3326041 -1.0391811 -6.3237428 0.36511157 -390.57845 0 180700 -390.57845 -390.57845 -1.5239715 0.025742906 -3.1049061 -1.4927513 -390.57845 0 180800 -390.57845 -390.57845 0.032200144 -0.16821078 0.26655328 -0.0017420604 -390.57845 0 180900 -390.57845 -390.57845 -0.15554561 -0.10435091 -0.47716172 0.1148758 -390.57845 0 181000 -390.57845 -390.57845 -0.03310708 -0.056539612 -0.019332811 -0.023448817 -390.57845 0 181100 -390.57845 -390.57845 -0.010732115 -0.016812038 -0.050149621 0.034765314 -390.57845 0 181200 -390.57845 -390.57845 -0.0001526837 -2.1066115e-05 -0.00019647353 -0.00024051146 -390.57845 0 181300 -390.57845 -390.57845 -9.9092965e-06 -3.6098791e-05 3.6995203e-05 -3.0624302e-05 -390.57845 0 181400 -390.57845 -390.57845 1.6678711e-07 -7.1362385e-07 3.6940054e-07 8.4458465e-07 -390.57845 0 181452 -390.57845 -390.57845 2.1300453e-08 2.2760382e-08 3.0872599e-08 1.0268379e-08 -390.57845 0 Loop time of 0.857622 on 1 procs for 969 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.577111432 -390.578453464 -390.578453464 Force two-norm initial, final = 0.41161 5.73304e-11 Force max component initial, final = 0.384188 3.71567e-11 Final line search alpha, max atom move = 1 3.71567e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68362 | 0.68362 | 0.68362 | 0.0 | 79.71 Neigh | 0.046929 | 0.046929 | 0.046929 | 0.0 | 5.47 Comm | 0.025804 | 0.025804 | 0.025804 | 0.0 | 3.01 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.16 Other | | 0.09971 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181452 -390.54916 -390.54916 173.51302 78.428193 78.858308 363.25255 -390.54916 0 181500 -390.55059 -390.55059 5.4494054 -2.0330918 14.730098 3.6512096 -390.55059 0 181600 -390.55063 -390.55063 -0.22347314 0.1577766 -1.1734942 0.34529814 -390.55063 0 181700 -390.55063 -390.55063 -0.15624914 -0.27689571 -0.36107596 0.16922424 -390.55063 0 181800 -390.55064 -390.55064 0.14586336 0.095047265 0.22182091 0.1207219 -390.55064 0 181900 -390.55064 -390.55064 -0.052696282 -0.1214254 0.17088859 -0.20755204 -390.55064 0 182000 -390.55064 -390.55064 0.14398106 0.11273203 0.146331 0.17288014 -390.55064 0 182100 -390.55064 -390.55064 0.012044412 0.012535056 0.0086036844 0.014994494 -390.55064 0 182200 -390.55064 -390.55064 0.019326583 0.033701723 0.0060602007 0.018217824 -390.55064 0 182300 -390.55064 -390.55064 0.00095671652 0.0080068905 -0.0025672513 -0.0025694896 -390.55064 0 182400 -390.55064 -390.55064 -5.3014684e-05 -5.9410525e-05 -4.262244e-05 -5.7011088e-05 -390.55064 0 182500 -390.55064 -390.55064 -3.2392472e-07 4.1581289e-07 -3.0507987e-06 1.6632116e-06 -390.55064 0 182600 -390.55064 -390.55064 -5.6623294e-09 -5.6179502e-09 -7.7626571e-09 -3.6063809e-09 -390.55064 0 182700 -390.55064 -390.55064 8.1423597e-09 6.723137e-09 1.4652777e-08 3.0511651e-09 -390.55064 0 182707 -390.55064 -390.55064 8.9162541e-09 7.4543454e-09 4.8585116e-09 1.4435905e-08 -390.55064 0 Loop time of 1.04893 on 1 procs for 1255 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549158324 -390.55063546 -390.55063546 Force two-norm initial, final = 0.472323 2.1591e-11 Force max component initial, final = 0.437176 1.73713e-11 Final line search alpha, max atom move = 1 1.73713e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83891 | 0.83891 | 0.83891 | 0.0 | 79.98 Neigh | 0.034695 | 0.034695 | 0.034695 | 0.0 | 3.31 Comm | 0.053919 | 0.053919 | 0.053919 | 0.0 | 5.14 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.14 Other | | 0.1197 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182707 -390.52334 -390.52334 196.94344 140.88718 73.76885 376.17428 -390.52334 0 182800 -390.52497 -390.52497 -0.98624688 -3.3087409 1.2892075 -0.93920729 -390.52497 0 182900 -390.52501 -390.52501 -0.8960189 -1.9793945 0.33945718 -1.0481194 -390.52501 0 183000 -390.52502 -390.52502 -0.78511809 -2.6641742 -0.0097583267 0.31857824 -390.52502 0 183100 -390.52502 -390.52502 -0.0077967165 -0.052051572 -0.052338405 0.080999827 -390.52502 0 183200 -390.52502 -390.52502 0.030315099 -0.048616563 0.060213232 0.079348628 -390.52502 0 183300 -390.52502 -390.52502 0.08229012 0.056483809 0.098365143 0.092021408 -390.52502 0 183400 -390.52502 -390.52502 0.016671001 0.018892603 0.014464437 0.016655963 -390.52502 0 183500 -390.52502 -390.52502 7.3303681e-05 -1.4359101e-06 7.8849495e-05 0.00014249746 -390.52502 0 183600 -390.52502 -390.52502 9.3241624e-07 -4.7659238e-06 -1.2878281e-06 8.8510006e-06 -390.52502 0 183700 -390.52502 -390.52502 2.6108851e-06 2.469389e-06 3.2144312e-06 2.148835e-06 -390.52502 0 183800 -390.52502 -390.52502 -8.9120046e-08 -1.0507323e-07 -7.888647e-08 -8.3400441e-08 -390.52502 0 183847 -390.52502 -390.52502 9.1400155e-09 7.3279239e-09 7.8201665e-09 1.2271956e-08 -390.52502 0 Loop time of 1.35204 on 1 procs for 1140 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523338399 -390.525015479 -390.525015479 Force two-norm initial, final = 0.50565 2.66783e-11 Force max component initial, final = 0.452824 1.47712e-11 Final line search alpha, max atom move = 1 1.47712e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 79.48 Neigh | 0.084225 | 0.084225 | 0.084225 | 0.0 | 6.23 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 2.50 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.08 Other | | 0.1581 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183847 -390.50325 -390.50325 222.9907 225.57145 73.560012 369.84064 -390.50325 0 183900 -390.50476 -390.50476 -32.261823 -45.989391 -56.151818 5.3557388 -390.50476 0 184000 -390.50482 -390.50482 4.4458405 7.8647197 -5.4262681 10.89907 -390.50482 0 184100 -390.50483 -390.50483 0.30424065 0.40100511 0.09704052 0.41467631 -390.50483 0 184200 -390.50483 -390.50483 -0.57779735 -0.31409123 -1.1044606 -0.31484023 -390.50483 0 184300 -390.50483 -390.50483 0.12105505 0.1718027 0.045915807 0.14544666 -390.50483 0 184400 -390.50483 -390.50483 0.044814363 0.009349203 0.061493688 0.063600198 -390.50483 0 184497 -390.50483 -390.50483 -0.010464726 -0.0064915423 -0.01655336 -0.0083492761 -390.50483 0 Loop time of 0.762397 on 1 procs for 650 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503251878 -390.504831155 -390.504831155 Force two-norm initial, final = 0.540291 2.62641e-05 Force max component initial, final = 0.445312 1.99426e-05 Final line search alpha, max atom move = 1 1.99426e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60332 | 0.60332 | 0.60332 | 0.0 | 79.13 Neigh | 0.042696 | 0.042696 | 0.042696 | 0.0 | 5.60 Comm | 0.033165 | 0.033165 | 0.033165 | 0.0 | 4.35 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.08244 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184497 -390.49077 -390.49077 186.50526 199.342 53.597063 306.57671 -390.49077 0 184500 -390.49086 -390.49086 57.149022 54.798622 60.406335 56.24211 -390.49086 0 184600 -390.49178 -390.49178 -2.0605596 5.472412 -18.170767 6.5166759 -390.49178 0 184700 -390.4918 -390.4918 1.5495631 0.61229033 1.9810978 2.0553012 -390.4918 0 184800 -390.49182 -390.49182 -0.52871275 -0.69438654 -0.13684037 -0.75491135 -390.49182 0 184900 -390.49182 -390.49182 0.0077178167 -0.067192772 0.0094417005 0.080904521 -390.49182 0 185000 -390.49182 -390.49182 -0.073136983 0.010460312 -0.073335829 -0.15653543 -390.49182 0 185100 -390.49182 -390.49182 -0.021054011 -0.053133324 0.048899555 -0.058928265 -390.49182 0 185200 -390.49182 -390.49182 -0.00016476853 0.0047186683 -0.0034005958 -0.0018123781 -390.49182 0 185300 -390.49182 -390.49182 -0.00033516438 -0.0014898097 0.0015469975 -0.001062681 -390.49182 0 185400 -390.49182 -390.49182 0.00087967379 0.0019519741 -0.00036111828 0.0010481656 -390.49182 0 185500 -390.49182 -390.49182 0.00038633089 -0.00012816553 0.001362947 -7.5788829e-05 -390.49182 0 185600 -390.49182 -390.49182 0.00011657969 9.6240907e-05 0.00014059098 0.00011290717 -390.49182 0 185662 -390.49182 -390.49182 -1.3580734e-06 -7.959244e-07 -9.1315555e-07 -2.3651401e-06 -390.49182 0 Loop time of 0.827172 on 1 procs for 1165 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490774862 -390.491819305 -390.491819305 Force two-norm initial, final = 0.452579 3.21829e-09 Force max component initial, final = 0.369252 2.84874e-09 Final line search alpha, max atom move = 1 2.84874e-09 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66789 | 0.66789 | 0.66789 | 0.0 | 80.74 Neigh | 0.049349 | 0.049349 | 0.049349 | 0.0 | 5.97 Comm | 0.027993 | 0.027993 | 0.027993 | 0.0 | 3.38 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.13 Other | | 0.08063 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 152 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185662 -390.48285 -390.48285 131.4577 125.21128 32.040326 237.12148 -390.48285 0 185700 -390.48326 -390.48326 41.060652 51.013641 2.409067 69.759249 -390.48326 0 185800 -390.48334 -390.48334 -0.5696325 -3.0629072 2.7167871 -1.3627774 -390.48334 0 185900 -390.48334 -390.48334 4.5396773 5.1108666 2.269961 6.2382043 -390.48334 0 186000 -390.48335 -390.48335 -0.21686382 -0.21239678 -0.48182952 0.043634853 -390.48335 0 186100 -390.48335 -390.48335 0.026095093 -0.0053569682 0.031065843 0.052576403 -390.48335 0 186200 -390.48335 -390.48335 0.044927266 0.046037643 -0.020358591 0.10910275 -390.48335 0 186300 -390.48335 -390.48335 -0.0038472199 -0.019195664 0.0096506855 -0.0019966809 -390.48335 0 186400 -390.48335 -390.48335 -0.00017796817 0.00093653547 -0.00034059428 -0.0011298457 -390.48335 0 186500 -390.48335 -390.48335 -0.00010820812 -0.0003465934 -2.2953325e-05 4.4922358e-05 -390.48335 0 186600 -390.48335 -390.48335 -1.302637e-05 5.5176098e-06 -1.6605095e-05 -2.7991625e-05 -390.48335 0 186694 -390.48335 -390.48335 -4.7732027e-06 -1.4571767e-06 -8.9317098e-06 -3.9307215e-06 -390.48335 0 Loop time of 1.01656 on 1 procs for 1032 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482846608 -390.483346553 -390.483346553 Force two-norm initial, final = 0.329544 2.5334e-08 Force max component initial, final = 0.285681 1.07643e-08 Final line search alpha, max atom move = 1 1.07643e-08 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83286 | 0.83286 | 0.83286 | 0.0 | 81.93 Neigh | 0.035686 | 0.035686 | 0.035686 | 0.0 | 3.51 Comm | 0.040731 | 0.040731 | 0.040731 | 0.0 | 4.01 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.09 Other | | 0.1061 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186694 -390.47562 -390.47562 58.843779 2.5040517 16.300079 157.72721 -390.47562 0 186700 -390.47565 -390.47565 42.488252 28.580509 89.183467 9.7007809 -390.47565 0 186800 -390.47581 -390.47581 2.0639852 3.8171902 -2.4088308 4.7835963 -390.47581 0 186900 -390.47581 -390.47581 2.333649 1.4521858 4.6663479 0.88241346 -390.47581 0 187000 -390.47581 -390.47581 -2.0591251 -2.3962287 -0.97689575 -2.8042508 -390.47581 0 187100 -390.47582 -390.47582 -0.58201977 -0.3543046 -0.99972934 -0.39202537 -390.47582 0 187200 -390.47582 -390.47582 0.045289895 0.041564918 0.080004513 0.014300253 -390.47582 0 187300 -390.47582 -390.47582 0.01680916 0.040854372 0.0059704468 0.0036026607 -390.47582 0 187322 -390.47582 -390.47582 0.0057624838 0.0062909274 0.0095207814 0.0014757425 -390.47582 0 Loop time of 0.441148 on 1 procs for 628 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475624464 -390.475815499 -390.475815499 Force two-norm initial, final = 0.192636 1.79485e-05 Force max component initial, final = 0.190068 1.14744e-05 Final line search alpha, max atom move = 1 1.14744e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35013 | 0.35013 | 0.35013 | 0.0 | 79.37 Neigh | 0.029604 | 0.029604 | 0.029604 | 0.0 | 6.71 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 3.53 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.13 Other | | 0.04513 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187322 -390.46803 -390.46803 38.276972 9.111425 4.3927314 101.32676 -390.46803 0 187400 -390.46808 -390.46808 1.9419273 -0.20592875 3.3938007 2.6379098 -390.46808 0 187500 -390.46809 -390.46809 -0.28691653 -0.35166998 -0.13174814 -0.37733148 -390.46809 0 187600 -390.46809 -390.46809 -0.28217115 -0.18809644 -0.51434963 -0.14406737 -390.46809 0 187700 -390.46809 -390.46809 0.33881543 0.47052949 0.31644354 0.22947325 -390.46809 0 187800 -390.46809 -390.46809 0.099119844 0.17747439 -0.062448869 0.18233401 -390.46809 0 187877 -390.46809 -390.46809 -0.0060338626 -0.0079927132 -0.0039929601 -0.0061159145 -390.46809 0 Loop time of 0.399512 on 1 procs for 555 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468025401 -390.468092901 -390.468092901 Force two-norm initial, final = 0.123253 1.9574e-05 Force max component initial, final = 0.122115 9.63366e-06 Final line search alpha, max atom move = 1 9.63366e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32843 | 0.32843 | 0.32843 | 0.0 | 82.21 Neigh | 0.019534 | 0.019534 | 0.019534 | 0.0 | 4.89 Comm | 0.012907 | 0.012907 | 0.012907 | 0.0 | 3.23 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.14 Other | | 0.038 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187877 -390.46132 -390.46132 -33.566511 -104.88682 -15.517799 19.705088 -390.46132 0 187900 -390.46141 -390.46141 -0.57100792 -1.0326724 0.78027335 -1.4606246 -390.46141 0 188000 -390.46141 -390.46141 0.46383596 -0.30632524 1.3893241 0.30850902 -390.46141 0 188100 -390.46141 -390.46141 0.042373502 0.085143228 -0.0091716967 0.051148973 -390.46141 0 188200 -390.46141 -390.46141 -0.009176536 -0.0079737181 0.0016131828 -0.021169073 -390.46141 0 188300 -390.46141 -390.46141 0.0064464959 0.023519282 -0.0040242947 -0.00015549944 -390.46141 0 188400 -390.46141 -390.46141 0.020882561 0.018644802 0.0015719837 0.042430896 -390.46141 0 188500 -390.46141 -390.46141 0.0096766396 -0.0070379594 0.036701048 -0.00063316972 -390.46141 0 188582 -390.46141 -390.46141 -0.0026112646 -0.0023854871 -0.0020411999 -0.0034071069 -390.46141 0 Loop time of 0.703279 on 1 procs for 705 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461317397 -390.461407327 -390.461407327 Force two-norm initial, final = 0.133642 5.83524e-06 Force max component initial, final = 0.126415 4.10572e-06 Final line search alpha, max atom move = 1 4.10572e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5824 | 0.5824 | 0.5824 | 0.0 | 82.81 Neigh | 0.023563 | 0.023563 | 0.023563 | 0.0 | 3.35 Comm | 0.029767 | 0.029767 | 0.029767 | 0.0 | 4.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.10 Other | | 0.06671 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188582 -390.45881 -390.45881 -71.814532 -170.31014 -25.228808 -19.904652 -390.45881 0 188600 -390.45907 -390.45907 -2.2349813 -4.0344047 1.0824985 -3.7530377 -390.45907 0 188700 -390.45909 -390.45909 -0.29638493 -0.40325614 -0.045663912 -0.44023473 -390.45909 0 188800 -390.45909 -390.45909 2.1624622 3.2986479 -1.6510893 4.8398279 -390.45909 0 188900 -390.45909 -390.45909 0.0092225781 0.0070830285 -0.015435336 0.036020042 -390.45909 0 189000 -390.45909 -390.45909 -0.0033193625 -0.0056553992 -0.030152059 0.025849371 -390.45909 0 189100 -390.45909 -390.45909 -0.016954117 -0.014108914 -0.022641598 -0.014111838 -390.45909 0 189168 -390.45909 -390.45909 -0.00033912313 0.00017236547 -0.00075479776 -0.00043493711 -390.45909 0 Loop time of 0.523743 on 1 procs for 586 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45881077 -390.459090366 -390.459090366 Force two-norm initial, final = 0.215605 2.14062e-06 Force max component initial, final = 0.205257 9.09495e-07 Final line search alpha, max atom move = 1 9.09495e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4229 | 0.4229 | 0.4229 | 0.0 | 80.75 Neigh | 0.012819 | 0.012819 | 0.012819 | 0.0 | 2.45 Comm | 0.013558 | 0.013558 | 0.013558 | 0.0 | 2.59 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.11 Other | | 0.07378 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189168 -390.46321 -390.46321 -90.265434 -204.62707 -33.359016 -32.810219 -390.46321 0 189200 -390.46366 -390.46366 -3.1350304 2.6294168 -12.306706 0.27219799 -390.46366 0 189300 -390.46369 -390.46369 1.1359396 0.35724655 3.4068161 -0.35624393 -390.46369 0 189400 -390.46369 -390.46369 0.76528341 -0.16780721 -0.10026623 2.5639237 -390.46369 0 189500 -390.46369 -390.46369 0.016397872 -0.00080914418 0.087951233 -0.037948474 -390.46369 0 189600 -390.4637 -390.4637 0.034349879 -0.034262392 0.049148738 0.088163291 -390.4637 0 189700 -390.4637 -390.4637 -0.03220975 0.014068826 -0.083288258 -0.027409818 -390.4637 0 189800 -390.4637 -390.4637 -0.0020945986 -0.0059612982 -0.0027832126 0.002460715 -390.4637 0 189875 -390.4637 -390.4637 -0.0040293493 -0.0040081585 -0.0044534261 -0.0036264634 -390.4637 0 Loop time of 0.665742 on 1 procs for 707 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46321086 -390.463695061 -390.463695061 Force two-norm initial, final = 0.262097 9.64516e-06 Force max component initial, final = 0.24658 5.36494e-06 Final line search alpha, max atom move = 1 5.36494e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56853 | 0.56853 | 0.56853 | 0.0 | 85.40 Neigh | 0.018106 | 0.018106 | 0.018106 | 0.0 | 2.72 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 2.34 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.10 Other | | 0.06275 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189875 -390.47367 -390.47367 -50.303367 -121.97863 -24.99124 -3.940231 -390.47367 0 189900 -390.47414 -390.47414 -1.8550245 -3.2859716 -1.0425702 -1.2365318 -390.47414 0 190000 -390.47415 -390.47415 0.4332372 0.43188106 0.46043845 0.40739209 -390.47415 0 190100 -390.47415 -390.47415 -0.95163914 -5.7518515 3.7072403 -0.81030622 -390.47415 0 190200 -390.47415 -390.47415 -0.20553018 -0.16352952 -0.078659845 -0.37440117 -390.47415 0 190300 -390.47415 -390.47415 -0.0066514122 0.015683171 -0.021786005 -0.013851403 -390.47415 0 190304 -390.47415 -390.47415 0.0020645963 0.00053256047 -0.0025812071 0.0082424357 -390.47415 0 Loop time of 0.473016 on 1 procs for 429 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473668865 -390.474153477 -390.474153477 Force two-norm initial, final = 0.165809 2.11266e-05 Force max component initial, final = 0.146956 9.92878e-06 Final line search alpha, max atom move = 1 9.92878e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36841 | 0.36841 | 0.36841 | 0.0 | 77.89 Neigh | 0.024747 | 0.024747 | 0.024747 | 0.0 | 5.23 Comm | 0.0096936 | 0.0096936 | 0.0096936 | 0.0 | 2.05 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.016512 | 0.016512 | 0.016512 | 0.0 | 3.49 Other | | 0.05356 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190304 -390.48752 -390.48752 -44.372234 -67.666952 -26.144534 -39.305216 -390.48752 0 190400 -390.48798 -390.48798 8.1649799 14.715677 1.0517077 8.727555 -390.48798 0 190500 -390.48798 -390.48798 0.17946497 0.13548022 0.15844681 0.24446787 -390.48798 0 190600 -390.48798 -390.48798 -0.18490006 -0.073137067 -0.27662461 -0.20493851 -390.48798 0 190700 -390.48798 -390.48798 0.032907768 -0.081006499 0.08179434 0.097935462 -390.48798 0 190781 -390.48798 -390.48798 -0.010634993 -0.01930848 0.0015540589 -0.014150559 -390.48798 0 Loop time of 0.334146 on 1 procs for 477 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487521594 -390.48798084 -390.48798084 Force two-norm initial, final = 0.122346 2.97029e-05 Force max component initial, final = 0.0815135 2.32588e-05 Final line search alpha, max atom move = 1 2.32588e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27275 | 0.27275 | 0.27275 | 0.0 | 81.63 Neigh | 0.014313 | 0.014313 | 0.014313 | 0.0 | 4.28 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 3.43 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.13 Other | | 0.03511 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190781 -390.50086 -390.50086 -40.856599 -27.501594 -28.27628 -66.791924 -390.50086 0 190800 -390.50128 -390.50128 -7.6092372 7.2193674 -9.2513855 -20.795693 -390.50128 0 190900 -390.50132 -390.50132 0.21243067 -0.025875763 0.54040336 0.12276442 -390.50132 0 191000 -390.50132 -390.50132 -0.58502797 -0.61682618 -0.61720946 -0.52104827 -390.50132 0 191100 -390.50132 -390.50132 0.057630051 0.0027615701 0.018187216 0.15194137 -390.50132 0 191200 -390.50132 -390.50132 0.010091169 0.0091072875 0.0036255288 0.017540689 -390.50132 0 191300 -390.50132 -390.50132 -0.0028169729 -0.0010089271 -0.0041160231 -0.0033259683 -390.50132 0 191400 -390.50132 -390.50132 -0.0033249489 -0.0033884962 -0.0053952527 -0.0011910978 -390.50132 0 191500 -390.50132 -390.50132 -0.0017803381 -4.3955731e-05 -0.0023492347 -0.0029478238 -390.50132 0 191600 -390.50132 -390.50132 -0.0035459161 -0.0033353186 -0.0037909746 -0.0035114551 -390.50132 0 191700 -390.50132 -390.50132 -0.002974337 -0.0029604429 -0.0034366296 -0.0025259385 -390.50132 0 191800 -390.50132 -390.50132 -0.0013500902 -0.00097155525 -0.0024387353 -0.00063997995 -390.50132 0 191815 -390.50132 -390.50132 0.0019413575 0.0025201657 0.0020383447 0.0012655622 -390.50132 0 Loop time of 0.700705 on 1 procs for 1034 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500862149 -390.50131902 -390.50131902 Force two-norm initial, final = 0.111878 4.49694e-06 Force max component initial, final = 0.0804517 3.03523e-06 Final line search alpha, max atom move = 1 3.03523e-06 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57718 | 0.57718 | 0.57718 | 0.0 | 82.37 Neigh | 0.026639 | 0.026639 | 0.026639 | 0.0 | 3.80 Comm | 0.023823 | 0.023823 | 0.023823 | 0.0 | 3.40 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.13 Other | | 0.07194 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 70 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191815 -390.51059 -390.51059 -29.0987 0.82297019 -20.233461 -67.88561 -390.51059 0 191900 -390.51084 -390.51084 -1.5738049 -0.86971011 -0.46466783 -3.3870368 -390.51084 0 192000 -390.51085 -390.51085 -0.81635827 -1.1297455 -0.52799895 -0.79133038 -390.51085 0 192100 -390.51085 -390.51085 -0.047225957 0.038132564 0.037994897 -0.21780533 -390.51085 0 192200 -390.51085 -390.51085 -0.092940046 -0.17852848 -0.071466006 -0.028825657 -390.51085 0 192300 -390.51085 -390.51085 0.044378619 0.092205785 0.038191072 0.0027389998 -390.51085 0 192400 -390.51085 -390.51085 0.030851711 0.032799645 0.035399299 0.024356191 -390.51085 0 192500 -390.51085 -390.51085 0.0085432825 0.037939573 -0.01238072 7.0994186e-05 -390.51085 0 192600 -390.51085 -390.51085 0.00026869823 0.00057331644 -0.00072807408 0.00096085232 -390.51085 0 192700 -390.51085 -390.51085 -1.482936e-06 0.0016431838 -0.0020427262 0.00039509363 -390.51085 0 192800 -390.51085 -390.51085 -3.1197098e-05 0.00040864023 -0.00022134329 -0.00028088823 -390.51085 0 192900 -390.51085 -390.51085 -1.2827435e-06 -5.7465805e-05 9.291897e-05 -3.9301396e-05 -390.51085 0 193000 -390.51085 -390.51085 1.2661534e-07 1.3952931e-05 -2.3650373e-05 1.0077288e-05 -390.51085 0 193047 -390.51085 -390.51085 1.7577933e-07 -7.8516516e-08 3.6300744e-07 2.4284705e-07 -390.51085 0 Loop time of 1.86457 on 1 procs for 1232 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510585363 -390.510849441 -390.510849441 Force two-norm initial, final = 0.0969413 1.88332e-09 Force max component initial, final = 0.0817599 5.06025e-10 Final line search alpha, max atom move = 1 5.06025e-10 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4937 | 1.4937 | 1.4937 | 0.0 | 80.11 Neigh | 0.021868 | 0.021868 | 0.021868 | 0.0 | 1.17 Comm | 0.065303 | 0.065303 | 0.065303 | 0.0 | 3.50 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.017601 | 0.017601 | 0.017601 | 0.0 | 0.94 Other | | 0.2659 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193047 -390.51528 -390.51528 -4.3518246 30.58328 -7.8628404 -35.775914 -390.51528 0 193100 -390.5153 -390.5153 -5.5668032 -5.0497016 -8.7738167 -2.8768912 -390.5153 0 193200 -390.5153 -390.5153 0.20579891 -0.23089467 0.74725049 0.10104092 -390.5153 0 193300 -390.5153 -390.5153 -0.04451453 -0.044606999 -0.047297821 -0.041638772 -390.5153 0 193400 -390.5153 -390.5153 -0.042155551 -0.049337105 -0.046357634 -0.030771913 -390.5153 0 193500 -390.5153 -390.5153 0.0077070764 0.018219605 -0.0013681062 0.0062697301 -390.5153 0 193600 -390.5153 -390.5153 0.000789473 -0.00089479155 0.0027651176 0.00049809289 -390.5153 0 193645 -390.5153 -390.5153 0.00054302328 -0.00050205518 0.00067120179 0.0014599232 -390.5153 0 Loop time of 0.680588 on 1 procs for 598 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515275879 -390.515299885 -390.515299885 Force two-norm initial, final = 0.0584758 2.08739e-06 Force max component initial, final = 0.0430833 1.75823e-06 Final line search alpha, max atom move = 1 1.75823e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57346 | 0.57346 | 0.57346 | 0.0 | 84.26 Neigh | 0.015951 | 0.015951 | 0.015951 | 0.0 | 2.34 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 2.53 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.11 Other | | 0.07304 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193645 -390.51016 -390.51016 4.8428317 35.762178 6.1024228 -27.336106 -390.51016 0 193700 -390.51024 -390.51024 -0.93019744 -1.0130149 -2.9142762 1.1366988 -390.51024 0 193800 -390.51024 -390.51024 1.0212868 1.3149945 1.1671696 0.58169633 -390.51024 0 193900 -390.51024 -390.51024 0.061415436 0.15902022 0.0093972679 0.015828823 -390.51024 0 194000 -390.51024 -390.51024 0.0063716179 0.014250768 -0.0021347488 0.0069988349 -390.51024 0 194100 -390.51024 -390.51024 -0.0024467261 -0.0067567239 -0.012081145 0.011497691 -390.51024 0 194200 -390.51024 -390.51024 -0.0001152718 -0.0014981959 0.00086428251 0.00028809802 -390.51024 0 194300 -390.51024 -390.51024 0.00019142494 7.6663016e-05 -0.00023690842 0.00073452021 -390.51024 0 194400 -390.51024 -390.51024 5.6459258e-06 8.3504734e-05 -9.6747221e-05 3.0180264e-05 -390.51024 0 194500 -390.51024 -390.51024 8.6523452e-07 1.0960721e-06 5.4360382e-07 9.5602758e-07 -390.51024 0 194565 -390.51024 -390.51024 -6.5862543e-09 -5.0419671e-08 3.1416905e-08 -7.5599738e-10 -390.51024 0 Loop time of 1.31117 on 1 procs for 920 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510160233 -390.510236767 -390.510236767 Force two-norm initial, final = 0.0629812 7.70478e-11 Force max component initial, final = 0.0430659 6.07131e-11 Final line search alpha, max atom move = 1 6.07131e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 82.12 Neigh | 0.010011 | 0.010011 | 0.010011 | 0.0 | 0.76 Comm | 0.024702 | 0.024702 | 0.024702 | 0.0 | 1.88 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.016796 | 0.016796 | 0.016796 | 0.0 | 1.28 Other | | 0.1827 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194565 -390.49322 -390.49322 24.757436 44.447517 16.65525 13.169542 -390.49322 0 194600 -390.49375 -390.49375 0.6692473 0.014444259 0.92474169 1.068556 -390.49375 0 194700 -390.49376 -390.49376 5.094507 5.7843856 2.1963064 7.3028291 -390.49376 0 194800 -390.49376 -390.49376 1.1684204 1.8440026 0.7548738 0.90638492 -390.49376 0 194900 -390.49376 -390.49376 0.018355053 0.014785024 0.065613583 -0.025333447 -390.49376 0 195000 -390.49376 -390.49376 -0.15151783 -0.061429501 -0.13332399 -0.2598 -390.49376 0 195100 -390.49376 -390.49376 -0.00032940028 0.0088788449 -0.0039086405 -0.0059584052 -390.49376 0 195156 -390.49376 -390.49376 0.002056887 0.0075188317 -0.0010928876 -0.000255283 -390.49376 0 Loop time of 0.909378 on 1 procs for 591 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493223757 -390.493762552 -390.493762552 Force two-norm initial, final = 0.100887 1.1281e-05 Force max component initial, final = 0.0535252 9.05497e-06 Final line search alpha, max atom move = 1 9.05497e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79838 | 0.79838 | 0.79838 | 0.0 | 87.79 Neigh | 0.010478 | 0.010478 | 0.010478 | 0.0 | 1.15 Comm | 0.031352 | 0.031352 | 0.031352 | 0.0 | 3.45 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.07 Other | | 0.06837 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195156 -390.46601 -390.46601 119.54638 87.462869 51.893704 219.28256 -390.46601 0 195200 -390.46811 -390.46811 27.089375 17.298639 23.639857 40.32963 -390.46811 0 195300 -390.46824 -390.46824 10.351153 18.72421 4.1071343 8.2221162 -390.46824 0 195400 -390.46826 -390.46826 3.8539377 4.2087194 3.342016 4.0110777 -390.46826 0 195500 -390.46826 -390.46826 0.778667 1.1855818 0.33976296 0.81065627 -390.46826 0 195600 -390.46827 -390.46827 -0.18877168 -0.19522258 -0.11828015 -0.25281232 -390.46827 0 195700 -390.46827 -390.46827 0.14314845 0.2240559 0.18867453 0.016714932 -390.46827 0 195800 -390.46827 -390.46827 0.016671613 0.036660934 -0.00038208537 0.01373599 -390.46827 0 195900 -390.46827 -390.46827 0.0076102777 -0.0026965062 0.015358331 0.010169008 -390.46827 0 196000 -390.46827 -390.46827 6.4354977e-05 -0.00061861757 0.00010555342 0.00070612909 -390.46827 0 196100 -390.46827 -390.46827 -5.4747616e-05 -3.8536121e-05 -6.4419154e-05 -6.1287573e-05 -390.46827 0 196200 -390.46827 -390.46827 5.9192293e-05 7.0423494e-05 6.8649119e-05 3.8504266e-05 -390.46827 0 196239 -390.46827 -390.46827 5.561062e-06 7.046944e-07 8.8654032e-06 7.1130884e-06 -390.46827 0 Loop time of 1.32611 on 1 procs for 1083 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46600905 -390.468265337 -390.468265337 Force two-norm initial, final = 0.324514 1.46576e-08 Force max component initial, final = 0.264085 1.06797e-08 Final line search alpha, max atom move = 1 1.06797e-08 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98778 | 0.98778 | 0.98778 | 0.0 | 74.49 Neigh | 0.097675 | 0.097675 | 0.097675 | 0.0 | 7.37 Comm | 0.063659 | 0.063659 | 0.063659 | 0.0 | 4.80 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.10 Other | | 0.1755 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 125 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196239 -390.43448 -390.43448 195.33436 123.10306 88.703991 374.19604 -390.43448 0 196300 -390.43835 -390.43835 -12.890272 -38.576956 -6.5847476 6.4908863 -390.43835 0 196400 -390.43859 -390.43859 3.5175648 6.8346883 2.334335 1.3836711 -390.43859 0 196500 -390.43863 -390.43863 -15.419573 -11.620593 -14.937534 -19.700592 -390.43863 0 196600 -390.43864 -390.43864 0.71534475 -2.8306903 1.8611083 3.1156162 -390.43864 0 196700 -390.43865 -390.43865 0.040455299 0.047528789 0.062790941 0.011046169 -390.43865 0 196800 -390.43865 -390.43865 -1.3108347 -1.592279 -0.79299051 -1.5472345 -390.43865 0 196900 -390.43865 -390.43865 0.06352117 0.047322614 0.04795677 0.095284125 -390.43865 0 197000 -390.43865 -390.43865 -0.0061151379 0.0096979788 -0.068852122 0.04080873 -390.43865 0 197100 -390.43865 -390.43865 0.036606043 0.10526997 0.030733004 -0.026184844 -390.43865 0 197200 -390.43865 -390.43865 -0.0042584235 -0.0022798849 -0.0071028086 -0.003392577 -390.43865 0 197300 -390.43865 -390.43865 -0.0029957683 -0.040937081 0.016223157 0.015726618 -390.43865 0 197325 -390.43865 -390.43865 -0.0048617318 -0.012815334 -0.0096715253 0.0079016636 -390.43865 0 Loop time of 1.44035 on 1 procs for 1086 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434475334 -390.438645495 -390.438645495 Force two-norm initial, final = 0.520985 2.30952e-05 Force max component initial, final = 0.450781 1.54478e-05 Final line search alpha, max atom move = 1 1.54478e-05 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 72.06 Neigh | 0.14971 | 0.14971 | 0.14971 | 0.0 | 10.39 Comm | 0.063719 | 0.063719 | 0.063719 | 0.0 | 4.42 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.09 Other | | 0.1874 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197325 -390.40564 -390.40564 243.98582 150.65428 121.27308 460.0301 -390.40564 0 197400 -390.41018 -390.41018 7.4864204 -24.850065 9.2487442 38.060582 -390.41018 0 197500 -390.41034 -390.41034 -4.6469083 -9.5705475 -0.61520312 -3.7549744 -390.41034 0 197600 -390.41034 -390.41034 2.7463241 5.1859551 2.2324364 0.82058062 -390.41034 0 197700 -390.41034 -390.41034 -0.7186902 -0.68320748 -1.281673 -0.19119011 -390.41034 0 197800 -390.41034 -390.41034 -0.037266746 0.0026378309 -0.059608134 -0.054829935 -390.41034 0 197900 -390.41034 -390.41034 0.38757706 0.27209977 0.54707098 0.34356044 -390.41034 0 198000 -390.41034 -390.41034 -0.0048535563 -0.018598329 0.015756404 -0.011718745 -390.41034 0 198053 -390.41034 -390.41034 0.0033184722 0.0037883134 0.0052096922 0.00095741106 -390.41034 0 Loop time of 1.11245 on 1 procs for 728 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405637078 -390.410343769 -390.410343769 Force two-norm initial, final = 0.635095 8.01767e-06 Force max component initial, final = 0.55445 6.28191e-06 Final line search alpha, max atom move = 1 6.28191e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73981 | 0.73981 | 0.73981 | 0.0 | 66.50 Neigh | 0.19079 | 0.19079 | 0.19079 | 0.0 | 17.15 Comm | 0.038059 | 0.038059 | 0.038059 | 0.0 | 3.42 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.013926 | 0.013926 | 0.013926 | 0.0 | 1.25 Other | | 0.1297 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198053 -390.37932 -390.37932 190.78046 87.645702 72.738494 411.95719 -390.37932 0 198100 -390.38272 -390.38272 40.01091 47.549484 38.711915 33.77133 -390.38272 0 198200 -390.38303 -390.38303 6.9874212 -1.4005046 7.7661265 14.596642 -390.38303 0 198300 -390.38309 -390.38309 7.1669124 6.5461935 6.5701768 8.3843669 -390.38309 0 198400 -390.38309 -390.38309 -1.6854057 -3.7930938 -1.3071964 0.044073048 -390.38309 0 198500 -390.38309 -390.38309 -0.56876389 -0.95149278 -0.34024995 -0.41454895 -390.38309 0 198600 -390.38309 -390.38309 -0.026253135 -0.094351624 -0.12636287 0.14195509 -390.38309 0 198700 -390.38309 -390.38309 -0.12402078 -0.12487429 -0.19089274 -0.056295302 -390.38309 0 198800 -390.38309 -390.38309 0.0095590145 -0.0163956 0.058699999 -0.013627355 -390.38309 0 198900 -390.38309 -390.38309 -0.011879464 -0.010649105 -0.01168301 -0.013306278 -390.38309 0 198960 -390.38309 -390.38309 0.0042051624 0.0020277699 0.011568234 -0.00098051696 -390.38309 0 Loop time of 1.28656 on 1 procs for 907 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.379324874 -390.383094079 -390.383094079 Force two-norm initial, final = 0.550524 1.92372e-05 Force max component initial, final = 0.496751 1.39543e-05 Final line search alpha, max atom move = 1 1.39543e-05 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96228 | 0.96228 | 0.96228 | 0.0 | 74.79 Neigh | 0.12024 | 0.12024 | 0.12024 | 0.0 | 9.35 Comm | 0.072123 | 0.072123 | 0.072123 | 0.0 | 5.61 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.07 Other | | 0.1309 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 224 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198960 -390.35466 -390.35466 227.4647 125.38276 100.52787 456.48346 -390.35466 0 199000 -390.35852 -390.35852 69.67083 86.306657 67.194294 55.511537 -390.35852 0 199100 -390.35878 -390.35878 16.392367 45.373215 12.446344 -8.642458 -390.35878 0 199200 -390.35882 -390.35882 2.6407446 -4.4111297 5.7376313 6.5957323 -390.35882 0 199300 -390.35886 -390.35886 -0.0789693 0.3818987 -0.19565768 -0.42314892 -390.35886 0 199400 -390.35886 -390.35886 -0.066333869 -0.057958757 -0.14771576 0.0066729046 -390.35886 0 199500 -390.35886 -390.35886 -1.681628 1.4635492 -4.9583944 -1.5500389 -390.35886 0 199600 -390.35886 -390.35886 -0.13449246 -0.22594907 -0.092593242 -0.084935062 -390.35886 0 199700 -390.35886 -390.35886 0.040228177 0.032493064 0.015012087 0.073179381 -390.35886 0 199800 -390.35886 -390.35886 -0.010892785 -0.014256551 -0.00040574672 -0.018016058 -390.35886 0 199900 -390.35886 -390.35886 0.025179611 0.032910796 0.011067221 0.031560815 -390.35886 0 200000 -390.35886 -390.35886 -0.0041437458 -0.0024897574 -0.0056956937 -0.0042457864 -390.35886 0 200026 -390.35886 -390.35886 -8.5038032e-07 0.00031093733 0.0005357606 -0.00084924907 -390.35886 0 Loop time of 1.25906 on 1 procs for 1066 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354664214 -390.358859692 -390.358859692 Force two-norm initial, final = 0.616952 4.78983e-06 Force max component initial, final = 0.550627 1.40979e-06 Final line search alpha, max atom move = 1 1.40979e-06 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93034 | 0.93034 | 0.93034 | 0.0 | 73.89 Neigh | 0.18334 | 0.18334 | 0.18334 | 0.0 | 14.56 Comm | 0.04888 | 0.04888 | 0.04888 | 0.0 | 3.88 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.08 Other | | 0.09526 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 242 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200026 -390.33589 -390.33589 196.3726 93.202678 90.620163 405.29497 -390.33589 0 200100 -390.33891 -390.33891 -12.434813 -33.478562 -11.910847 8.0849711 -390.33891 0 200200 -390.3391 -390.3391 -2.7268387 -5.0689032 -1.4906951 -1.6209177 -390.3391 0 200300 -390.33911 -390.33911 -0.89494747 -7.2290924 0.63412897 3.910121 -390.33911 0 200400 -390.33911 -390.33911 3.777687 6.9466442 2.9336735 1.4527433 -390.33911 0 200500 -390.33911 -390.33911 -0.80131992 -1.3579214 -1.0810797 0.035041296 -390.33911 0 200600 -390.33911 -390.33911 -0.047093226 0.19083456 -0.41912178 0.087007537 -390.33911 0 200700 -390.33911 -390.33911 -0.050551164 0.026083294 -0.036679822 -0.14105696 -390.33911 0 200800 -390.33911 -390.33911 0.2660067 0.34008786 0.078692467 0.37923976 -390.33911 0 200900 -390.33911 -390.33911 0.072940484 0.033830331 0.12266698 0.06232414 -390.33911 0 201000 -390.33911 -390.33911 0.0028871179 0.0026694313 0.0025773983 0.0034145241 -390.33911 0 201100 -390.33911 -390.33911 0.0043045129 0.0048053182 0.0053248141 0.0027834065 -390.33911 0 201200 -390.33911 -390.33911 -0.00025787821 -6.1887133e-05 -0.00041942646 -0.00029232104 -390.33911 0 201300 -390.33911 -390.33911 6.0198656e-08 3.9147774e-06 -4.3178544e-06 5.8367299e-07 -390.33911 0 201400 -390.33911 -390.33911 5.6341661e-07 2.3492333e-07 7.9542471e-07 6.599018e-07 -390.33911 0 201500 -390.33911 -390.33911 1.4555364e-08 1.5737869e-08 1.6083254e-08 1.184497e-08 -390.33911 0 201542 -390.33911 -390.33911 6.9619354e-10 2.0172304e-09 1.1675736e-09 -1.0962234e-09 -390.33911 0 Loop time of 1.26595 on 1 procs for 1516 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335890097 -390.339113267 -390.339113267 Force two-norm initial, final = 0.54309 4.5633e-12 Force max component initial, final = 0.489078 2.43524e-12 Final line search alpha, max atom move = 1 2.43524e-12 Iterations, force evaluations = 1516 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99506 | 0.99506 | 0.99506 | 0.0 | 78.60 Neigh | 0.08733 | 0.08733 | 0.08733 | 0.0 | 6.90 Comm | 0.044789 | 0.044789 | 0.044789 | 0.0 | 3.54 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.02 Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.14 Other | | 0.1367 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 214 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201542 -390.31914 -390.31914 158.54419 42.638386 76.071395 356.9228 -390.31914 0 201600 -390.32139 -390.32139 -6.458545 -1.2835582 -5.9595803 -12.132496 -390.32139 0 201700 -390.32152 -390.32152 4.5835611 -26.459432 11.533331 28.676784 -390.32152 0 201800 -390.32154 -390.32154 -3.156931 1.5388021 -3.7666769 -7.2429182 -390.32154 0 201900 -390.32155 -390.32155 -0.45220929 -1.2321109 -0.33621128 0.2116943 -390.32155 0 202000 -390.32155 -390.32155 -0.1242332 -0.15391462 -0.25219917 0.03341418 -390.32155 0 202100 -390.32155 -390.32155 0.021690601 0.15622066 0.30840003 -0.39954888 -390.32155 0 202200 -390.32155 -390.32155 0.063154092 0.089608679 0.081670102 0.018183495 -390.32155 0 202300 -390.32155 -390.32155 -0.052838024 -0.32508912 -0.0032249698 0.16980002 -390.32155 0 202400 -390.32155 -390.32155 -0.015605298 -0.021728359 -0.013631949 -0.011455588 -390.32155 0 202500 -390.32155 -390.32155 -0.057289025 -0.047863243 -0.087873965 -0.036129868 -390.32155 0 202600 -390.32155 -390.32155 0.00049651347 -0.00015982682 -0.0019102143 0.0035595815 -390.32155 0 202700 -390.32155 -390.32155 5.3823806e-07 -1.4734764e-06 -1.2418866e-06 4.3300772e-06 -390.32155 0 202800 -390.32155 -390.32155 -9.0047018e-07 -1.8901429e-06 -7.4247843e-07 -6.8789199e-08 -390.32155 0 202900 -390.32155 -390.32155 -5.3450456e-08 2.4647913e-08 -5.2431228e-08 -1.3256805e-07 -390.32155 0 203000 -390.32155 -390.32155 -1.6083629e-08 -1.736983e-08 -2.5704039e-08 -5.1770179e-09 -390.32155 0 203051 -390.32155 -390.32155 2.1404623e-09 -3.2695375e-09 4.9683852e-09 4.7225392e-09 -390.32155 0 Loop time of 1.60281 on 1 procs for 1509 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319136253 -390.321545889 -390.321545889 Force two-norm initial, final = 0.469682 1.21081e-11 Force max component initial, final = 0.43087 5.99928e-12 Final line search alpha, max atom move = 1 5.99928e-12 Iterations, force evaluations = 1509 3018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 77.46 Neigh | 0.078903 | 0.078903 | 0.078903 | 0.0 | 4.92 Comm | 0.087755 | 0.087755 | 0.087755 | 0.0 | 5.48 Output | 0.012543 | 0.012543 | 0.012543 | 0.0 | 0.78 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.10 Other | | 0.1804 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 218 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203051 -390.30417 -390.30417 128.01053 50.379399 27.964424 305.68776 -390.30417 0 203100 -390.30568 -390.30568 45.320617 -12.969942 45.901143 103.03065 -390.30568 0 203200 -390.30581 -390.30581 5.5076082 12.506012 4.6797873 -0.66297508 -390.30581 0 203300 -390.30583 -390.30583 -8.1223475 -6.8187778 -11.359916 -6.1883493 -390.30583 0 203400 -390.30583 -390.30583 -5.3591169 -12.561282 -2.5239297 -0.99213935 -390.30583 0 203500 -390.30583 -390.30583 1.3665365 1.6410732 0.33328599 2.1252502 -390.30583 0 203600 -390.30583 -390.30583 -2.7502056 -4.0613124 -2.5315153 -1.657789 -390.30583 0 203700 -390.30584 -390.30584 -0.3215797 -0.32101175 -0.3158246 -0.32790275 -390.30584 0 203800 -390.30584 -390.30584 -0.012974739 -0.10906505 0.17838036 -0.10823953 -390.30584 0 203900 -390.30584 -390.30584 0.024753674 -0.049714208 -0.020771776 0.14474701 -390.30584 0 204000 -390.30584 -390.30584 0.091200809 0.06395558 0.18439937 0.025247477 -390.30584 0 204100 -390.30584 -390.30584 -0.058192499 -0.048741486 -0.046935394 -0.078900616 -390.30584 0 204122 -390.30584 -390.30584 -0.032402776 -0.069159539 -0.034161694 0.0061129053 -390.30584 0 Loop time of 0.79342 on 1 procs for 1071 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304168198 -390.305836097 -390.305836097 Force two-norm initial, final = 0.397996 9.83081e-05 Force max component initial, final = 0.369127 8.35305e-05 Final line search alpha, max atom move = 1 8.35305e-05 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57646 | 0.57646 | 0.57646 | 0.0 | 72.66 Neigh | 0.1188 | 0.1188 | 0.1188 | 0.0 | 14.97 Comm | 0.027714 | 0.027714 | 0.027714 | 0.0 | 3.49 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.12 Other | | 0.06933 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 260 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204122 -390.29053 -390.29053 121.95719 67.298261 25.268773 273.30453 -390.29053 0 204200 -390.29179 -390.29179 12.735426 15.851702 12.047536 10.30704 -390.29179 0 204300 -390.29183 -390.29183 9.5690712 2.130603 11.528152 15.048458 -390.29183 0 204400 -390.29185 -390.29185 -12.435323 -13.836461 -12.558585 -10.910923 -390.29185 0 204500 -390.29185 -390.29185 19.440812 38.24051 16.52175 3.5601767 -390.29185 0 204600 -390.29185 -390.29185 -0.82078516 -1.8136621 -0.66020638 0.011512969 -390.29185 0 204700 -390.29185 -390.29185 -0.85592669 -2.152261 -0.64361649 0.22809744 -390.29185 0 204800 -390.29185 -390.29185 -0.12878747 -0.12288119 -0.23449212 -0.028989109 -390.29185 0 204900 -390.29185 -390.29185 -0.0049446621 -0.032259484 0.084255289 -0.066829791 -390.29185 0 205000 -390.29185 -390.29185 -0.042119172 -0.036166874 -0.040930534 -0.049260109 -390.29185 0 205100 -390.29185 -390.29185 0.0012141823 -0.009172238 -0.0017508423 0.014565627 -390.29185 0 205200 -390.29185 -390.29185 0.00043921411 0.0021097888 0.00031539867 -0.0011075451 -390.29185 0 205300 -390.29185 -390.29185 -0.0042977618 -0.0050338066 -0.0069298047 -0.00092967411 -390.29185 0 205400 -390.29185 -390.29185 -0.0018636517 -0.0026690281 -0.00074155787 -0.0021803692 -390.29185 0 205500 -390.29185 -390.29185 -0.00049136254 0.00013665585 -0.0014449287 -0.00016581477 -390.29185 0 205600 -390.29185 -390.29185 0.00021068925 0.00019106756 0.00020098666 0.00024001351 -390.29185 0 205618 -390.29185 -390.29185 0.00013203344 -0.00029088165 8.3025273e-05 0.0006039567 -390.29185 0 Loop time of 1.32345 on 1 procs for 1496 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290525861 -390.291853334 -390.291853334 Force two-norm initial, final = 0.360101 8.47988e-07 Force max component initial, final = 0.330092 7.29427e-07 Final line search alpha, max atom move = 1 7.29427e-07 Iterations, force evaluations = 1496 2992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 79.04 Neigh | 0.080527 | 0.080527 | 0.080527 | 0.0 | 6.08 Comm | 0.057006 | 0.057006 | 0.057006 | 0.0 | 4.31 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.11 Other | | 0.1381 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 236 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205618 -390.27928 -390.27928 115.46896 90.744696 28.11447 227.54771 -390.27928 0 205700 -390.28012 -390.28012 -8.7139718 8.7812882 -11.595321 -23.327883 -390.28012 0 205800 -390.28016 -390.28016 13.069434 12.915407 14.055161 12.237734 -390.28016 0 205900 -390.28017 -390.28017 2.1942913 -0.92549709 3.0846586 4.4237123 -390.28017 0 206000 -390.28017 -390.28017 0.043892171 0.023205286 0.040823878 0.06764735 -390.28017 0 206100 -390.28017 -390.28017 0.049719525 0.19928526 -0.0022457567 -0.047880929 -390.28017 0 206200 -390.28017 -390.28017 -0.39900725 -0.50304037 -0.26492389 -0.42905749 -390.28017 0 206234 -390.28017 -390.28017 -0.01935407 -0.0058659236 -0.085776714 0.033580426 -390.28017 0 Loop time of 0.732607 on 1 procs for 616 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279282827 -390.280171312 -390.280171312 Force two-norm initial, final = 0.312583 0.000119068 Force max component initial, final = 0.274894 0.000103649 Final line search alpha, max atom move = 1 0.000103649 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54311 | 0.54311 | 0.54311 | 0.0 | 74.13 Neigh | 0.11473 | 0.11473 | 0.11473 | 0.0 | 15.66 Comm | 0.021779 | 0.021779 | 0.021779 | 0.0 | 2.97 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.09 Other | | 0.05216 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 228 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206234 -390.27078 -390.27078 117.28689 126.2895 33.63071 191.94046 -390.27078 0 206300 -390.27136 -390.27136 -7.8665832 -19.257077 -7.3091675 2.9664948 -390.27136 0 206400 -390.27138 -390.27138 -5.3629611 -7.9498169 -5.0511496 -3.0879168 -390.27138 0 206500 -390.27138 -390.27138 3.9108187 4.1125803 3.4480551 4.1718206 -390.27138 0 206600 -390.27138 -390.27138 -1.0602607 -0.084233979 -0.93973509 -2.156813 -390.27138 0 206700 -390.27138 -390.27138 -0.038743865 -0.02305796 0.13095235 -0.22412599 -390.27138 0 206800 -390.27138 -390.27138 -0.10213677 -0.18061466 -0.070751982 -0.055043665 -390.27138 0 206900 -390.27138 -390.27138 -0.008812695 -0.035516768 0.027049073 -0.01797039 -390.27138 0 206927 -390.27138 -390.27138 0.015805555 0.0072786107 -0.0014202056 0.041558261 -390.27138 0 Loop time of 0.844773 on 1 procs for 693 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270780207 -390.271380708 -390.271380708 Force two-norm initial, final = 0.291116 5.6196e-05 Force max component initial, final = 0.231922 5.02162e-05 Final line search alpha, max atom move = 1 5.02162e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65007 | 0.65007 | 0.65007 | 0.0 | 76.95 Neigh | 0.055146 | 0.055146 | 0.055146 | 0.0 | 6.53 Comm | 0.075006 | 0.075006 | 0.075006 | 0.0 | 8.88 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.09 Other | | 0.06367 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206927 -390.26594 -390.26594 110.43295 164.92374 17.766525 148.6086 -390.26594 0 207000 -390.26628 -390.26628 -1.4817967 1.9614267 -7.8764953 1.4696784 -390.26628 0 207100 -390.26629 -390.26629 1.5246046 0.91461539 2.7127067 0.94649163 -390.26629 0 207200 -390.26629 -390.26629 1.3084579 1.7395881 0.93774793 1.2480378 -390.26629 0 207300 -390.26629 -390.26629 0.20888182 0.21904399 -0.12541431 0.53301578 -390.26629 0 207400 -390.26629 -390.26629 0.025458474 -0.027872941 0.020103701 0.084144662 -390.26629 0 207500 -390.26629 -390.26629 0.0075621271 0.018332773 -0.018061653 0.022415261 -390.26629 0 207600 -390.26629 -390.26629 0.0051133063 0.01189241 -0.014981536 0.018429045 -390.26629 0 207700 -390.26629 -390.26629 -0.0026133956 -0.0020490839 -0.0025256872 -0.0032654156 -390.26629 0 207800 -390.26629 -390.26629 -0.0001076867 5.2006154e-06 4.3426221e-06 -0.00033260334 -390.26629 0 207900 -390.26629 -390.26629 -1.1932496e-05 -1.7549489e-05 -1.7277986e-05 -9.7001282e-07 -390.26629 0 208000 -390.26629 -390.26629 3.215418e-10 -3.7235362e-08 -1.0492119e-07 1.4312118e-07 -390.26629 0 208100 -390.26629 -390.26629 -4.3173024e-09 -7.9396018e-09 -7.1020042e-08 6.6007737e-08 -390.26629 0 208176 -390.26629 -390.26629 -4.3863867e-09 -3.191029e-09 -3.8407363e-09 -6.1273948e-09 -390.26629 0 Loop time of 0.821952 on 1 procs for 1249 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265937066 -390.266291938 -390.266291938 Force two-norm initial, final = 0.275259 1.26424e-11 Force max component initial, final = 0.199311 7.40539e-12 Final line search alpha, max atom move = 1 7.40539e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66752 | 0.66752 | 0.66752 | 0.0 | 81.21 Neigh | 0.041801 | 0.041801 | 0.041801 | 0.0 | 5.09 Comm | 0.027123 | 0.027123 | 0.027123 | 0.0 | 3.30 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.03 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.14 Other | | 0.08413 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208176 -390.26522 -390.26522 26.88579 48.524317 -22.866344 54.999396 -390.26522 0 208200 -390.26526 -390.26526 8.3229408 -2.7797574 35.008552 -7.2599724 -390.26526 0 208300 -390.26527 -390.26527 0.81350356 1.169658 0.32364046 0.94721216 -390.26527 0 208400 -390.26527 -390.26527 0.11142921 0.15537897 0.086631494 0.092277152 -390.26527 0 208500 -390.26527 -390.26527 -0.051101071 0.073755818 -0.040028358 -0.18703067 -390.26527 0 208600 -390.26527 -390.26527 -0.0088265853 -0.037930254 0.064913476 -0.053462977 -390.26527 0 208700 -390.26527 -390.26527 -0.010769007 -0.012225915 -0.0069943213 -0.013086785 -390.26527 0 208800 -390.26527 -390.26527 0.0037285709 0.0053401299 0.0017428055 0.0041027773 -390.26527 0 208900 -390.26527 -390.26527 0.0042223949 0.0037558736 0.0057550737 0.0031562375 -390.26527 0 209000 -390.26527 -390.26527 -8.0196239e-05 -7.8173653e-05 0.00015456543 -0.00031698049 -390.26527 0 209100 -390.26527 -390.26527 -1.3113528e-07 3.8867198e-07 4.4433373e-07 -1.2264116e-06 -390.26527 0 209200 -390.26527 -390.26527 -2.3123611e-07 -2.6028799e-07 -2.996755e-07 -1.3374483e-07 -390.26527 0 209276 -390.26527 -390.26527 -6.4565866e-09 5.4388353e-09 -1.8212165e-08 -6.5964296e-09 -390.26527 0 Loop time of 0.880578 on 1 procs for 1100 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26521973 -390.265274251 -390.265274251 Force two-norm initial, final = 0.0956492 2.82596e-11 Force max component initial, final = 0.0664758 2.20143e-11 Final line search alpha, max atom move = 1 2.20143e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74996 | 0.74996 | 0.74996 | 0.0 | 85.17 Neigh | 0.0097842 | 0.0097842 | 0.0097842 | 0.0 | 1.11 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 2.80 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.03 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.12 Other | | 0.09486 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209276 -390.26525 -390.26525 0.97363684 10.68794 -6.8788001 -0.88822948 -390.26525 0 209300 -390.26525 -390.26525 0.24073772 0.34175175 0.11589131 0.2645701 -390.26525 0 209370 -390.26525 -390.26525 0.0013286207 -0.0065659554 -0.0026006564 0.013152474 -390.26525 0 Loop time of 0.059711 on 1 procs for 94 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265254168 -390.26525431 -390.26525431 Force two-norm initial, final = 0.0154044 2.71982e-05 Force max component initial, final = 0.0129187 1.58977e-05 Final line search alpha, max atom move = 1 1.58977e-05 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051025 | 0.051025 | 0.051025 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 3.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.13 Other | | 0.006606 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209370 -390.26643 -390.26643 -30.492226 -48.173543 8.3412648 -51.6444 -390.26643 0 209400 -390.26648 -390.26648 0.65671898 4.631843 -5.4920051 2.830319 -390.26648 0 209500 -390.26648 -390.26648 1.6868418 0.58599536 3.5925699 0.88196025 -390.26648 0 209600 -390.26649 -390.26649 0.5994977 0.73041472 0.50973066 0.55834773 -390.26649 0 209700 -390.26649 -390.26649 -0.073574737 0.64742816 -1.1198814 0.25172901 -390.26649 0 209800 -390.26649 -390.26649 -0.17260915 -0.10146987 -0.21955695 -0.19680064 -390.26649 0 209900 -390.26649 -390.26649 -0.0021516511 0.010546307 -0.015917976 -0.0010832836 -390.26649 0 210000 -390.26649 -390.26649 -0.0051445478 0.031481614 -0.020682154 -0.026233104 -390.26649 0 210100 -390.26649 -390.26649 0.00090446857 0.00075500979 0.00054241785 0.0014159781 -390.26649 0 210200 -390.26649 -390.26649 -5.7648751e-05 -2.8817866e-05 -9.8441657e-05 -4.568673e-05 -390.26649 0 210300 -390.26649 -390.26649 1.228528e-05 6.6639623e-05 -4.3152483e-05 1.33687e-05 -390.26649 0 210400 -390.26649 -390.26649 -2.005644e-07 2.0920922e-06 -1.1330039e-06 -1.5607815e-06 -390.26649 0 210500 -390.26649 -390.26649 1.7147488e-08 5.1367325e-08 2.3650083e-08 -2.3574944e-08 -390.26649 0 210532 -390.26649 -390.26649 -8.5848911e-08 -1.1620236e-07 -1.247498e-07 -1.6594566e-08 -390.26649 0 Loop time of 1.52845 on 1 procs for 1162 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266427464 -390.266486112 -390.266486112 Force two-norm initial, final = 0.0888637 2.23705e-10 Force max component initial, final = 0.0624237 1.50774e-10 Final line search alpha, max atom move = 1 1.50774e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3127 | 1.3127 | 1.3127 | 0.0 | 85.88 Neigh | 0.011106 | 0.011106 | 0.011106 | 0.0 | 0.73 Comm | 0.045897 | 0.045897 | 0.045897 | 0.0 | 3.00 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.08 Other | | 0.1574 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210532 -390.27174 -390.27174 -113.16473 -148.48567 -48.94865 -142.05986 -390.27174 0 210600 -390.27207 -390.27207 -4.1451155 -7.197157 -2.1393193 -3.0988703 -390.27207 0 210700 -390.27208 -390.27208 -3.7593085 2.4662065 -9.9207746 -3.8233574 -390.27208 0 210800 -390.27209 -390.27209 -2.6005497 -4.3676201 -1.5490291 -1.8849999 -390.27209 0 210900 -390.27209 -390.27209 -0.0078398532 -0.44959284 0.23892257 0.18715071 -390.27209 0 211000 -390.27209 -390.27209 -0.046267175 -0.05040779 -0.062381156 -0.026012578 -390.27209 0 211100 -390.27209 -390.27209 -0.016587801 -0.028611409 -0.015675871 -0.0054761232 -390.27209 0 211200 -390.27209 -390.27209 0.0051776244 0.0068005714 0.0037854102 0.0049468918 -390.27209 0 211300 -390.27209 -390.27209 0.0020685074 -0.0051179968 -0.0022230722 0.013546591 -390.27209 0 211400 -390.27209 -390.27209 0.00081707467 0.0040615863 0.003361403 -0.0049717653 -390.27209 0 211404 -390.27209 -390.27209 0.0035857669 0.0025151784 0.0055832431 0.0026588793 -390.27209 0 Loop time of 1.15621 on 1 procs for 872 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27174241 -390.272091016 -390.272091016 Force two-norm initial, final = 0.261498 8.40103e-06 Force max component initial, final = 0.179466 6.74699e-06 Final line search alpha, max atom move = 1 6.74699e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98534 | 0.98534 | 0.98534 | 0.0 | 85.22 Neigh | 0.0079734 | 0.0079734 | 0.0079734 | 0.0 | 0.69 Comm | 0.035335 | 0.035335 | 0.035335 | 0.0 | 3.06 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.08 Other | | 0.1265 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211404 -390.28079 -390.28079 -112.95115 -106.3721 -50.927913 -181.55344 -390.28079 0 211500 -390.28138 -390.28138 8.7868442 13.386853 1.1279203 11.845759 -390.28138 0 211600 -390.28139 -390.28139 -1.7066062 1.8273134 -3.7366895 -3.2104426 -390.28139 0 211700 -390.28139 -390.28139 -0.015687211 0.13556204 -0.089878769 -0.092744902 -390.28139 0 211800 -390.28139 -390.28139 -0.10488998 -0.21721006 0.084415779 -0.18187567 -390.28139 0 211900 -390.28139 -390.28139 0.12242762 0.10173705 0.21036137 0.055184448 -390.28139 0 212000 -390.28139 -390.28139 0.0079237191 -0.013296036 -0.0061275804 0.043194774 -390.28139 0 212100 -390.28139 -390.28139 0.0076377976 0.003776661 0.025007888 -0.0058711562 -390.28139 0 212111 -390.28139 -390.28139 -0.013396389 -0.0091986884 -0.021677563 -0.0093129162 -390.28139 0 Loop time of 0.712989 on 1 procs for 707 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280788576 -390.281393645 -390.281393645 Force two-norm initial, final = 0.272258 3.10818e-05 Force max component initial, final = 0.219403 2.61918e-05 Final line search alpha, max atom move = 1 2.61918e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57537 | 0.57537 | 0.57537 | 0.0 | 80.70 Neigh | 0.036174 | 0.036174 | 0.036174 | 0.0 | 5.07 Comm | 0.017227 | 0.017227 | 0.017227 | 0.0 | 2.42 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.10 Other | | 0.08339 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212111 -390.29281 -390.29281 -106.6513 -69.487353 -43.73238 -206.73417 -390.29281 0 212200 -390.29366 -390.29366 -1.8546398 -9.8638244 1.7024368 2.5974683 -390.29366 0 212300 -390.29368 -390.29368 3.0464884 10.579545 1.2915633 -2.7316431 -390.29368 0 212400 -390.29369 -390.29369 -8.2752773 -15.542995 -6.7707726 -2.5120645 -390.29369 0 212500 -390.29369 -390.29369 -0.056008451 0.6457502 -0.31418084 -0.49959471 -390.29369 0 212600 -390.29369 -390.29369 -0.045800169 -0.33909886 0.1451951 0.056503254 -390.29369 0 212660 -390.29369 -390.29369 0.013618144 0.049103131 0.017841894 -0.026090593 -390.29369 0 Loop time of 0.539576 on 1 procs for 549 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292807593 -390.293688937 -390.293688937 Force two-norm initial, final = 0.28339 7.26684e-05 Force max component initial, final = 0.24979 5.9319e-05 Final line search alpha, max atom move = 1 5.9319e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41893 | 0.41893 | 0.41893 | 0.0 | 77.64 Neigh | 0.052015 | 0.052015 | 0.052015 | 0.0 | 9.64 Comm | 0.014308 | 0.014308 | 0.014308 | 0.0 | 2.65 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.10 Other | | 0.0537 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212660 -390.30724 -390.30724 -101.39673 -41.698873 -37.929871 -224.56144 -390.30724 0 212700 -390.30833 -390.30833 7.138241 18.722565 0.18546556 2.5066925 -390.30833 0 212800 -390.30841 -390.30841 27.859868 15.09399 39.851291 28.634322 -390.30841 0 212900 -390.30844 -390.30844 -7.9420677 12.046569 -17.29943 -18.573342 -390.30844 0 213000 -390.30846 -390.30846 -1.6973473 0.13440454 -2.4030782 -2.8233682 -390.30846 0 213100 -390.30846 -390.30846 0.39517965 -1.197551 0.97991963 1.4031703 -390.30846 0 213200 -390.30846 -390.30846 1.1571697 0.87922104 1.2968228 1.2954651 -390.30846 0 213300 -390.30846 -390.30846 -0.059088609 -0.065068884 -0.070036217 -0.042160727 -390.30846 0 213400 -390.30846 -390.30846 -0.0025757993 -0.019284542 0.013874817 -0.0023176734 -390.30846 0 213500 -390.30846 -390.30846 -0.0098356164 0.0042064708 -0.004587872 -0.029125448 -390.30846 0 213600 -390.30846 -390.30846 -0.0020709109 0.00081368552 -0.00081973208 -0.0062066862 -390.30846 0 213700 -390.30846 -390.30846 -0.0019964467 0.00041732855 -0.0014436037 -0.0049630649 -390.30846 0 213800 -390.30846 -390.30846 -7.3567487e-06 -0.00011239562 -5.6074184e-06 9.5932795e-05 -390.30846 0 213900 -390.30846 -390.30846 -6.3250072e-06 -6.6109966e-06 -9.5649299e-06 -2.799095e-06 -390.30846 0 214000 -390.30846 -390.30846 -7.0817907e-08 -1.4197092e-07 1.9936464e-07 -2.6984744e-07 -390.30846 0 214100 -390.30846 -390.30846 1.1562328e-08 5.4147096e-09 -6.6810927e-09 3.5953366e-08 -390.30846 0 214117 -390.30846 -390.30846 4.8821833e-08 3.9961772e-08 4.5890922e-08 6.0612804e-08 -390.30846 0 Loop time of 1.48568 on 1 procs for 1457 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307243388 -390.308459898 -390.308459898 Force two-norm initial, final = 0.297987 1.03951e-10 Force max component initial, final = 0.271277 7.3224e-11 Final line search alpha, max atom move = 1 7.3224e-11 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2241 | 1.2241 | 1.2241 | 0.0 | 82.40 Neigh | 0.062541 | 0.062541 | 0.062541 | 0.0 | 4.21 Comm | 0.037028 | 0.037028 | 0.037028 | 0.0 | 2.49 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.10 Other | | 0.1602 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 141 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214117 -390.32373 -390.32373 -101.26785 -23.722534 -37.750431 -242.33058 -390.32373 0 214200 -390.32513 -390.32513 4.2758305 18.067726 -2.1339637 -3.1062709 -390.32513 0 214300 -390.32518 -390.32518 0.0015975523 0.058751683 4.1251318 -4.1790908 -390.32518 0 214400 -390.32518 -390.32518 -0.46706233 0.80415347 -1.0968756 -1.1084649 -390.32518 0 214500 -390.32518 -390.32518 -0.015717725 0.1239316 -0.074650554 -0.096434221 -390.32518 0 214600 -390.32518 -390.32518 0.18699435 0.57856572 -0.17616784 0.15858516 -390.32518 0 214700 -390.32518 -390.32518 -0.13703186 -0.45637977 0.042060187 0.0032239927 -390.32518 0 214800 -390.32518 -390.32518 0.016596845 0.036199032 -9.5857292e-05 0.013687359 -390.32518 0 214900 -390.32518 -390.32518 -0.012837635 -0.021954724 -0.017597864 0.0010396821 -390.32518 0 215000 -390.32518 -390.32518 -0.0005165348 0.00067201934 -0.00028346681 -0.0019381569 -390.32518 0 215100 -390.32518 -390.32518 -2.4218791e-05 -3.1534057e-05 -3.4319528e-05 -6.8027893e-06 -390.32518 0 215200 -390.32518 -390.32518 -4.5016435e-07 -6.9154385e-07 -3.5943714e-07 -2.9951206e-07 -390.32518 0 215300 -390.32518 -390.32518 2.3378795e-09 2.0705861e-09 2.3892101e-09 2.5538423e-09 -390.32518 0 215400 -390.32518 -390.32518 3.9142613e-09 1.3332443e-10 1.2931902e-08 -1.3224423e-09 -390.32518 0 215423 -390.32518 -390.32518 6.4222528e-10 -2.8022216e-11 8.555198e-10 1.0991782e-09 -390.32518 0 Loop time of 1.14361 on 1 procs for 1306 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.323725231 -390.325184513 -390.325184513 Force two-norm initial, final = 0.318956 1.90839e-12 Force max component initial, final = 0.292673 1.32761e-12 Final line search alpha, max atom move = 1 1.32761e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96716 | 0.96716 | 0.96716 | 0.0 | 84.57 Neigh | 0.043105 | 0.043105 | 0.043105 | 0.0 | 3.77 Comm | 0.02883 | 0.02883 | 0.02883 | 0.0 | 2.52 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.10 Other | | 0.1031 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215423 -390.34202 -390.34202 -133.31404 -18.049375 -95.858753 -286.034 -390.34202 0 215500 -390.34409 -390.34409 -29.324035 -16.507425 -67.031173 -4.4335067 -390.34409 0 215600 -390.34415 -390.34415 -2.7231844 -0.9753721 -4.3223299 -2.8718512 -390.34415 0 215700 -390.34416 -390.34416 1.111413 1.9140332 0.28557039 1.1346355 -390.34416 0 215800 -390.34416 -390.34416 -0.28053942 -1.0446152 -0.63951428 0.84251121 -390.34416 0 215900 -390.34416 -390.34416 -0.11655052 -0.12413001 -0.12701209 -0.098509462 -390.34416 0 216000 -390.34416 -390.34416 0.042064205 0.084776648 0.012833502 0.028582464 -390.34416 0 216100 -390.34416 -390.34416 0.043396433 0.039727246 0.11378585 -0.023323799 -390.34416 0 216200 -390.34416 -390.34416 -0.010856344 -0.013912128 -0.020977117 0.0023202138 -390.34416 0 216250 -390.34416 -390.34416 0.011321786 0.024587735 0.005291801 0.0040858225 -390.34416 0 Loop time of 0.69992 on 1 procs for 827 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342015272 -390.344161264 -390.344161264 Force two-norm initial, final = 0.388957 3.83944e-05 Force max component initial, final = 0.345384 2.96786e-05 Final line search alpha, max atom move = 1 2.96786e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54125 | 0.54125 | 0.54125 | 0.0 | 77.33 Neigh | 0.012237 | 0.012237 | 0.012237 | 0.0 | 1.75 Comm | 0.049406 | 0.049406 | 0.049406 | 0.0 | 7.06 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.11 Other | | 0.09616 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216250 -390.36265 -390.36265 -226.95555 -98.483708 -104.94189 -477.44105 -390.36265 0 216300 -390.36655 -390.36655 24.030899 5.9502828 35.176045 30.966369 -390.36655 0 216400 -390.36684 -390.36684 -13.169293 -11.122542 -19.261732 -9.1236041 -390.36684 0 216500 -390.36689 -390.36689 7.2171071 7.3693117 7.9023917 6.379618 -390.36689 0 216600 -390.36689 -390.36689 0.20841039 0.22582889 0.22152753 0.17787475 -390.36689 0 216700 -390.36689 -390.36689 -0.2303404 -1.008272 -0.44496871 0.76221949 -390.36689 0 216800 -390.36689 -390.36689 0.58062682 0.8982541 0.69103918 0.15258719 -390.36689 0 216900 -390.36689 -390.36689 -0.020159053 -0.024936517 -0.021745524 -0.013795117 -390.36689 0 217000 -390.36689 -390.36689 0.033462565 0.039500733 0.024108502 0.03677846 -390.36689 0 217100 -390.36689 -390.36689 -0.0075372138 0.0034596634 -0.0075045915 -0.018566713 -390.36689 0 217200 -390.36689 -390.36689 -0.0048125002 -0.008277206 -0.0082113447 0.00205105 -390.36689 0 217300 -390.36689 -390.36689 -0.000583663 -0.00092239793 -0.0008112654 -1.7325658e-05 -390.36689 0 217351 -390.36689 -390.36689 -1.9374644e-07 -4.7719837e-05 0.00028640589 -0.0002392673 -390.36689 0 Loop time of 1.1375 on 1 procs for 1101 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362646007 -390.366892609 -390.366892609 Force two-norm initial, final = 0.623452 6.225e-07 Force max component initial, final = 0.576345 3.45545e-07 Final line search alpha, max atom move = 1 3.45545e-07 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8868 | 0.8868 | 0.8868 | 0.0 | 77.96 Neigh | 0.12814 | 0.12814 | 0.12814 | 0.0 | 11.26 Comm | 0.027397 | 0.027397 | 0.027397 | 0.0 | 2.41 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.09 Other | | 0.09398 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217351 -390.39396 -390.39396 -338.83898 -177.32648 -121.30012 -717.89034 -390.39396 0 217400 -390.40054 -390.40054 -129.83195 -127.12432 -155.4254 -106.94613 -390.40054 0 217500 -390.40079 -390.40079 3.4920461 2.090807 10.357573 -1.9722418 -390.40079 0 217600 -390.40087 -390.40087 -1.6086458 15.873864 0.29713923 -20.996941 -390.40087 0 217700 -390.40088 -390.40088 -0.54191714 -0.020413911 -0.79041426 -0.81492326 -390.40088 0 217800 -390.40088 -390.40088 0.21002899 0.15141935 0.26347851 0.2151891 -390.40088 0 217900 -390.40088 -390.40088 -0.016201308 -0.0017492245 0.050794486 -0.097649184 -390.40088 0 218000 -390.40088 -390.40088 -0.11003288 -0.25579626 -0.23042899 0.1561266 -390.40088 0 218100 -390.40088 -390.40088 0.041598192 0.34900645 -0.083997702 -0.14021418 -390.40088 0 218200 -390.40088 -390.40088 -0.25375025 -0.40632368 -0.27495575 -0.079971331 -390.40088 0 218300 -390.40088 -390.40088 -0.024204747 -0.0036854652 -0.096607654 0.027678878 -390.40088 0 218400 -390.40088 -390.40088 -0.056340604 -0.076693345 -0.038254271 -0.054074197 -390.40088 0 218500 -390.40088 -390.40088 -0.0043721802 -0.0049359163 -0.0038013693 -0.0043792549 -390.40088 0 218600 -390.40088 -390.40088 0.00055328029 0.0011336875 0.0010214092 -0.00049525583 -390.40088 0 218639 -390.40088 -390.40088 -7.9053855e-05 3.1137363e-05 3.4053461e-05 -0.00030235239 -390.40088 0 Loop time of 1.49283 on 1 procs for 1288 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.393964682 -390.400880023 -390.400880023 Force two-norm initial, final = 0.926059 5.17265e-07 Force max component initial, final = 0.866161 3.64888e-07 Final line search alpha, max atom move = 1 3.64888e-07 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 78.82 Neigh | 0.061644 | 0.061644 | 0.061644 | 0.0 | 4.13 Comm | 0.048307 | 0.048307 | 0.048307 | 0.0 | 3.24 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.08 Other | | 0.2048 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 190 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218639 -390.43629 -390.43629 -317.89646 -138.43826 -95.354727 -719.89639 -390.43629 0 218700 -390.44291 -390.44291 3.371668 -25.997375 -21.361199 57.473578 -390.44291 0 218800 -390.44341 -390.44341 7.1969025 21.547578 -1.0785045 1.121634 -390.44341 0 218900 -390.44344 -390.44344 -2.935618 -1.2525709 -4.8133795 -2.7409038 -390.44344 0 219000 -390.44345 -390.44345 -0.073699145 0.10732527 -0.59387941 0.2654567 -390.44345 0 219100 -390.44345 -390.44345 0.13126851 -0.030067007 0.78296803 -0.35909549 -390.44345 0 219200 -390.44345 -390.44345 0.12287452 0.32793421 0.40183478 -0.36114544 -390.44345 0 219300 -390.44345 -390.44345 0.070435864 0.10858828 0.055444875 0.047274442 -390.44345 0 219400 -390.44345 -390.44345 0.0036304102 0.02575781 0.041737699 -0.056604278 -390.44345 0 219500 -390.44345 -390.44345 0.010542874 0.013225938 0.027339635 -0.0089369521 -390.44345 0 219600 -390.44345 -390.44345 0.0085319681 0.0027781148 0.011065266 0.011752524 -390.44345 0 219674 -390.44345 -390.44345 0.015808187 0.002968675 0.011877036 0.032578851 -390.44345 0 Loop time of 1.26449 on 1 procs for 1035 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436293282 -390.443448222 -390.443448222 Force two-norm initial, final = 0.915724 4.36239e-05 Force max component initial, final = 0.868064 3.92984e-05 Final line search alpha, max atom move = 1 3.92984e-05 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97696 | 0.97696 | 0.97696 | 0.0 | 77.26 Neigh | 0.12197 | 0.12197 | 0.12197 | 0.0 | 9.65 Comm | 0.025848 | 0.025848 | 0.025848 | 0.0 | 2.04 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.08 Other | | 0.1386 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219674 -390.48454 -390.48454 -351.12825 -198.09572 -129.97929 -725.30975 -390.48454 0 219700 -390.49099 -390.49099 -8.8755231 -3.3263245 -22.983852 -0.31639273 -390.49099 0 219800 -390.49183 -390.49183 2.0457883 -0.19756531 5.7366082 0.59832192 -390.49183 0 219900 -390.49184 -390.49184 0.98346271 2.1546676 -0.59696765 1.3926882 -390.49184 0 220000 -390.49184 -390.49184 -3.4986823 -3.3347154 -3.9267115 -3.23462 -390.49184 0 220100 -390.49185 -390.49185 0.083559211 -0.10288526 0.1476312 0.20593169 -390.49185 0 220200 -390.49185 -390.49185 -0.044417733 -0.05460884 -0.028137072 -0.050507287 -390.49185 0 220281 -390.49185 -390.49185 0.0039205682 -0.012384363 0.014780876 0.0093651913 -390.49185 0 Loop time of 0.472178 on 1 procs for 607 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484544462 -390.491846009 -390.491846009 Force two-norm initial, final = 0.945788 4.20396e-05 Force max component initial, final = 0.874104 1.78014e-05 Final line search alpha, max atom move = 1 1.78014e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3574 | 0.3574 | 0.3574 | 0.0 | 75.69 Neigh | 0.054456 | 0.054456 | 0.054456 | 0.0 | 11.53 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 3.41 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.12 Other | | 0.04354 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 119 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220281 -390.53596 -390.53596 -300.02399 -163.04445 -95.686321 -641.34119 -390.53596 0 220300 -390.54104 -390.54104 -42.862268 27.686834 6.6135939 -162.88723 -390.54104 0 220400 -390.54182 -390.54182 21.026313 27.737166 8.9673043 26.374468 -390.54182 0 220500 -390.54188 -390.54188 -0.96203522 -1.4336426 -0.81897683 -0.63348626 -390.54188 0 220600 -390.54188 -390.54188 -0.79919381 -0.90631703 -1.3341737 -0.15709067 -390.54188 0 220700 -390.54188 -390.54188 0.333009 0.54524729 0.28135546 0.17242424 -390.54188 0 220800 -390.54188 -390.54188 -0.0062512619 -0.021561929 0.0058639709 -0.0030558279 -390.54188 0 220900 -390.54188 -390.54188 -0.0028079659 -0.0033529464 -0.0022771819 -0.0027937694 -390.54188 0 221000 -390.54188 -390.54188 9.4665211e-05 0.0029254385 0.00052743101 -0.0031688738 -390.54188 0 221100 -390.54188 -390.54188 4.542263e-05 0.00021291758 -0.00049316735 0.00041651765 -390.54188 0 221200 -390.54188 -390.54188 1.7897494e-05 -7.5639984e-05 0.00016718222 -3.784975e-05 -390.54188 0 221300 -390.54188 -390.54188 0.0003233483 0.00021596436 0.00033789994 0.00041618059 -390.54188 0 221400 -390.54188 -390.54188 -1.0943141e-05 -3.5813106e-06 -1.6641067e-05 -1.2607045e-05 -390.54188 0 221500 -390.54188 -390.54188 1.4695374e-08 7.5455387e-07 -1.5724968e-06 8.6202905e-07 -390.54188 0 221582 -390.54188 -390.54188 3.476033e-08 2.5759581e-08 2.4430974e-08 5.4090434e-08 -390.54188 0 Loop time of 1.24138 on 1 procs for 1301 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535957029 -390.541884477 -390.541884477 Force two-norm initial, final = 0.830489 9.32535e-11 Force max component initial, final = 0.772464 6.51673e-11 Final line search alpha, max atom move = 1 6.51673e-11 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0534 | 1.0534 | 1.0534 | 0.0 | 84.86 Neigh | 0.052788 | 0.052788 | 0.052788 | 0.0 | 4.25 Comm | 0.031247 | 0.031247 | 0.031247 | 0.0 | 2.52 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.10 Other | | 0.1025 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 149 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221582 -390.58145 -390.58145 -241.50417 -142.43356 -60.927646 -521.1513 -390.58145 0 221600 -390.58454 -390.58454 199.30548 315.30896 117.51209 165.0954 -390.58454 0 221700 -390.58529 -390.58529 -31.270005 -34.727356 -34.026281 -25.056378 -390.58529 0 221800 -390.58533 -390.58533 -0.066469096 -0.2005906 0.1083075 -0.10712419 -390.58533 0 221900 -390.58533 -390.58533 1.0499427 1.1165374 1.2189905 0.81430018 -390.58533 0 222000 -390.58533 -390.58533 0.32061286 1.1762331 -0.5761664 0.36177183 -390.58533 0 222100 -390.58533 -390.58533 -0.039224227 -0.16305916 0.20499085 -0.15960437 -390.58533 0 222200 -390.58533 -390.58533 -0.049413035 0.011826391 -0.11066919 -0.049396306 -390.58533 0 222300 -390.58533 -390.58533 -0.016692384 -0.013713507 -0.0092064251 -0.02715722 -390.58533 0 222371 -390.58533 -390.58533 -0.00021875238 -0.00027602192 -0.00022821005 -0.00015202516 -390.58533 0 Loop time of 0.592033 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.581447189 -390.58532718 -390.58532718 Force two-norm initial, final = 0.675969 7.5221e-07 Force max component initial, final = 0.627418 3.32147e-07 Final line search alpha, max atom move = 1 3.32147e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46442 | 0.46442 | 0.46442 | 0.0 | 78.44 Neigh | 0.04095 | 0.04095 | 0.04095 | 0.0 | 6.92 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 3.65 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.14 Other | | 0.06403 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222371 -390.61336 -390.61336 -161.05656 -118.48623 -18.962221 -345.72121 -390.61336 0 222400 -390.61486 -390.61486 -8.0788184 -14.384291 -6.4688602 -3.3833039 -390.61486 0 222500 -390.61503 -390.61503 -0.053116121 -0.52507995 -3.3847738 3.7505053 -390.61503 0 222600 -390.61504 -390.61504 0.8537674 -1.4316555 1.6795546 2.3134031 -390.61504 0 222700 -390.61504 -390.61504 0.22103812 -0.024886798 0.41839089 0.26961027 -390.61504 0 222800 -390.61504 -390.61504 -0.021542412 -0.16021448 -0.092513817 0.18810107 -390.61504 0 222900 -390.61504 -390.61504 0.011553403 0.12504277 -0.052247723 -0.03813484 -390.61504 0 222955 -390.61504 -390.61504 -0.036430482 -0.046214233 -0.021039423 -0.04203779 -390.61504 0 Loop time of 0.684229 on 1 procs for 584 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.613364615 -390.615042732 -390.615042732 Force two-norm initial, final = 0.45491 8.49406e-05 Force max component initial, final = 0.416065 5.56024e-05 Final line search alpha, max atom move = 1 5.56024e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53268 | 0.53268 | 0.53268 | 0.0 | 77.85 Neigh | 0.059193 | 0.059193 | 0.059193 | 0.0 | 8.65 Comm | 0.030317 | 0.030317 | 0.030317 | 0.0 | 4.43 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.09 Other | | 0.06132 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 159 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222955 -390.62667 -390.62667 -72.806023 -98.2294 22.092534 -142.2812 -390.62667 0 223000 -390.6269 -390.6269 2.2425437 -12.020097 8.0134511 10.734277 -390.6269 0 223100 -390.62691 -390.62691 0.039384844 0.080340622 -0.018995264 0.056809174 -390.62691 0 223200 -390.62691 -390.62691 -0.039165874 0.012146917 0.041393303 -0.17103784 -390.62691 0 223300 -390.62691 -390.62691 -0.011810413 -0.036480092 0.045492548 -0.044443696 -390.62691 0 223400 -390.62691 -390.62691 0.018899114 0.016095415 0.024037058 0.016564868 -390.62691 0 223500 -390.62691 -390.62691 -0.03641824 -0.046054845 -0.029711264 -0.033488612 -390.62691 0 223600 -390.62691 -390.62691 -0.0001168961 -0.00091075255 5.5536085e-05 0.00050452815 -390.62691 0 223700 -390.62691 -390.62691 -3.7278621e-06 -0.00010377183 -0.00052384844 0.00061643668 -390.62691 0 223800 -390.62691 -390.62691 4.0370684e-06 3.7260643e-06 4.6003166e-06 3.7848242e-06 -390.62691 0 223900 -390.62691 -390.62691 5.8614099e-09 -1.11673e-07 7.9975108e-08 4.9282117e-08 -390.62691 0 223912 -390.62691 -390.62691 -3.514039e-08 -3.6196635e-08 -3.7289868e-08 -3.1934667e-08 -390.62691 0 Loop time of 1.2643 on 1 procs for 957 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.626667372 -390.626909674 -390.626909674 Force two-norm initial, final = 0.214713 8.05104e-11 Force max component initial, final = 0.171186 4.48558e-11 Final line search alpha, max atom move = 1 4.48558e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0511 | 1.0511 | 1.0511 | 0.0 | 83.14 Neigh | 0.051166 | 0.051166 | 0.051166 | 0.0 | 4.05 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 1.78 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.07 Other | | 0.1385 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14547 Ave neighs/atom = 125.405 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223912 -390.62138 -390.62138 15.600287 -65.277991 52.239962 59.838891 -390.62138 0 224000 -390.62144 -390.62144 0.67819146 0.64994682 0.69114699 0.69348058 -390.62144 0 224100 -390.62145 -390.62145 0.12973878 0.10141369 0.10822136 0.17958128 -390.62145 0 224200 -390.62145 -390.62145 -0.0086585324 -0.026195959 0.066064547 -0.065844185 -390.62145 0 224300 -390.62145 -390.62145 0.00014420935 0.00031531196 2.3112225e-05 9.4203864e-05 -390.62145 0 224400 -390.62145 -390.62145 9.6102671e-05 7.4223292e-05 8.0909883e-05 0.00013317484 -390.62145 0 224500 -390.62145 -390.62145 1.9484078e-06 -3.3731283e-06 4.3936139e-06 4.8247377e-06 -390.62145 0 224600 -390.62145 -390.62145 3.3303403e-07 3.9580185e-07 2.5123314e-07 3.5206709e-07 -390.62145 0 224613 -390.62145 -390.62145 -2.5859488e-08 -1.9195989e-08 -5.3771269e-08 -4.611206e-09 -390.62145 0 Loop time of 0.504621 on 1 procs for 701 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.621381834 -390.62144541 -390.62144541 Force two-norm initial, final = 0.12569 1.19736e-10 Force max component initial, final = 0.078533 6.4686e-11 Final line search alpha, max atom move = 1 6.4686e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38622 | 0.38622 | 0.38622 | 0.0 | 76.54 Neigh | 0.02651 | 0.02651 | 0.02651 | 0.0 | 5.25 Comm | 0.031304 | 0.031304 | 0.031304 | 0.0 | 6.20 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.12 Other | | 0.05986 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224613 -390.59828 -390.59828 120.14924 33.187509 59.806345 267.45386 -390.59828 0 224700 -390.59914 -390.59914 -5.5470796 -4.702144 -1.2988709 -10.640224 -390.59914 0 224800 -390.59916 -390.59916 -0.239619 -2.0275725 1.7845741 -0.4758586 -390.59916 0 224900 -390.59917 -390.59917 -0.36589851 -0.76989015 -0.12938127 -0.19842412 -390.59917 0 225000 -390.59917 -390.59917 0.1009968 0.23072957 -0.27843162 0.35069243 -390.59917 0 225100 -390.59917 -390.59917 0.019058538 0.056411432 0.068319934 -0.067555753 -390.59917 0 225200 -390.59917 -390.59917 0.00060350911 -0.0015578856 0.0016525569 0.001715856 -390.59917 0 225300 -390.59917 -390.59917 0.0055078524 0.0083665484 0.0025226781 0.0056343306 -390.59917 0 225400 -390.59917 -390.59917 4.4758446e-05 0.00061273467 -0.00042966673 -4.8792603e-05 -390.59917 0 225500 -390.59917 -390.59917 2.6681496e-06 -4.1454138e-06 7.324863e-07 1.1417376e-05 -390.59917 0 225600 -390.59917 -390.59917 2.0106197e-07 2.3287889e-07 2.2076809e-07 1.4953894e-07 -390.59917 0 225700 -390.59917 -390.59917 -2.677934e-08 -3.6945937e-08 -1.258171e-08 -3.0810372e-08 -390.59917 0 225727 -390.59917 -390.59917 1.0261771e-08 1.5856068e-08 1.2975365e-08 1.953881e-09 -390.59917 0 Loop time of 0.85747 on 1 procs for 1114 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.598281297 -390.599169289 -390.599169289 Force two-norm initial, final = 0.344064 2.50897e-11 Force max component initial, final = 0.321769 1.90808e-11 Final line search alpha, max atom move = 1 1.90808e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66889 | 0.66889 | 0.66889 | 0.0 | 78.01 Neigh | 0.072634 | 0.072634 | 0.072634 | 0.0 | 8.47 Comm | 0.036108 | 0.036108 | 0.036108 | 0.0 | 4.21 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.12 Other | | 0.0786 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225727 -390.57683 -390.57683 101.68089 -13.652432 61.765991 256.92912 -390.57683 0 225800 -390.57775 -390.57775 31.367403 33.832757 26.225875 34.043578 -390.57775 0 225900 -390.57777 -390.57777 -1.9504695 0.1231902 -5.3985666 -0.576032 -390.57777 0 226000 -390.57777 -390.57777 -0.19406509 -0.098574172 -0.1347312 -0.34888989 -390.57777 0 226100 -390.57777 -390.57777 0.15209851 0.17129751 0.16140817 0.12358986 -390.57777 0 226200 -390.57777 -390.57777 0.043035115 0.0031348956 -0.036408341 0.16237879 -390.57777 0 226300 -390.57777 -390.57777 0.049023459 -0.013289518 0.058588558 0.10177134 -390.57777 0 226398 -390.57777 -390.57777 0.023320078 0.027470054 0.040022072 0.0024681064 -390.57777 0 Loop time of 0.665735 on 1 procs for 671 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.576831271 -390.577772466 -390.577772466 Force two-norm initial, final = 0.330454 5.95747e-05 Force max component initial, final = 0.309157 4.81669e-05 Final line search alpha, max atom move = 1 4.81669e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53439 | 0.53439 | 0.53439 | 0.0 | 80.27 Neigh | 0.047452 | 0.047452 | 0.047452 | 0.0 | 7.13 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 2.55 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.09 Other | | 0.06622 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226398 -390.54917 -390.54917 150.48059 35.047568 68.961693 347.4325 -390.54917 0 226400 -390.54928 -390.54928 -20.94001 -22.472898 -21.945458 -18.401673 -390.54928 0 226500 -390.55054 -390.55054 3.6196747 1.3344397 10.411021 -0.88643678 -390.55054 0 226600 -390.55056 -390.55056 1.2303728 0.50240799 2.6491032 0.53960709 -390.55056 0 226700 -390.55056 -390.55056 0.11061462 0.12977866 0.12536118 0.076704019 -390.55056 0 226800 -390.55056 -390.55056 0.19136566 -0.014378247 0.35209548 0.23637975 -390.55056 0 226900 -390.55056 -390.55056 0.050121374 0.029412189 0.13473904 -0.013787102 -390.55056 0 227000 -390.55056 -390.55056 0.023419658 0.0079030318 0.01431688 0.048039062 -390.55056 0 227100 -390.55056 -390.55056 0.013185476 0.017561166 0.018937824 0.0030574362 -390.55056 0 227200 -390.55056 -390.55056 0.0068352677 0.010641276 -0.0054693123 0.01533384 -390.55056 0 227300 -390.55056 -390.55056 0.0023671506 0.0037833278 -0.0020962151 0.0054143392 -390.55056 0 227400 -390.55056 -390.55056 0.00078533598 0.0026158581 0.0015545555 -0.0018144057 -390.55056 0 227500 -390.55056 -390.55056 -5.3301686e-06 -3.9883369e-05 -0.00010363981 0.00012753267 -390.55056 0 227600 -390.55056 -390.55056 -2.2835675e-06 -2.2666651e-06 -2.2964783e-06 -2.2875591e-06 -390.55056 0 227700 -390.55056 -390.55056 -1.0292766e-07 -3.5735445e-08 -1.0380797e-07 -1.6923955e-07 -390.55056 0 227800 -390.55056 -390.55056 -1.4592756e-09 -1.4428339e-09 1.2674299e-09 -4.2024226e-09 -390.55056 0 227819 -390.55056 -390.55056 1.3575475e-09 1.4459122e-09 -5.9730798e-09 8.5998101e-09 -390.55056 0 Loop time of 1.23744 on 1 procs for 1421 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549165225 -390.550562187 -390.550562187 Force two-norm initial, final = 0.44391 1.27657e-11 Force max component initial, final = 0.418136 1.0348e-11 Final line search alpha, max atom move = 1 1.0348e-11 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 82.92 Neigh | 0.033715 | 0.033715 | 0.033715 | 0.0 | 2.72 Comm | 0.033463 | 0.033463 | 0.033463 | 0.0 | 2.70 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.11 Other | | 0.1425 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227819 -390.52079 -390.52079 178.01897 87.564339 66.015925 380.47665 -390.52079 0 227900 -390.52265 -390.52265 0.022859999 8.9613884 -0.42822795 -8.4645805 -390.52265 0 228000 -390.52268 -390.52268 5.2892223 8.0468973 3.9069403 3.9138294 -390.52268 0 228100 -390.52268 -390.52268 -0.3116601 -1.3124842 0.083782784 0.29372117 -390.52268 0 228200 -390.52268 -390.52268 -0.05660218 -0.15714157 -0.061674726 0.04900976 -390.52268 0 228300 -390.52268 -390.52268 -0.037046744 -0.047967512 -0.032548718 -0.030624003 -390.52268 0 228400 -390.52268 -390.52268 -0.01946189 -0.013684866 -0.027432954 -0.017267849 -390.52268 0 228500 -390.52268 -390.52268 0.020797036 0.022560247 0.017178369 0.022652493 -390.52268 0 228600 -390.52268 -390.52268 3.9814681e-05 0.00027095869 -0.00028398571 0.00013247106 -390.52268 0 228631 -390.52268 -390.52268 -6.6213644e-06 0.0004252963 -0.00019468455 -0.00025047584 -390.52268 0 Loop time of 0.524398 on 1 procs for 812 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520788706 -390.522684106 -390.522684106 Force two-norm initial, final = 0.4926 6.54197e-07 Force max component initial, final = 0.457982 5.12053e-07 Final line search alpha, max atom move = 1 5.12053e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40565 | 0.40565 | 0.40565 | 0.0 | 77.36 Neigh | 0.048002 | 0.048002 | 0.048002 | 0.0 | 9.15 Comm | 0.018625 | 0.018625 | 0.018625 | 0.0 | 3.55 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.14 Other | | 0.05124 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228631 -390.49623 -390.49623 205.54897 155.67422 71.746446 389.22626 -390.49623 0 228700 -390.49796 -390.49796 5.7625186 6.5910667 4.3315821 6.364907 -390.49796 0 228800 -390.498 -390.498 -4.5814641 -4.6399955 -4.3337796 -4.7706172 -390.498 0 228900 -390.498 -390.498 -0.2010159 -0.14595956 -0.33491524 -0.1221729 -390.498 0 229000 -390.49801 -390.49801 -1.7900965 -2.0204948 -0.11531266 -3.2344822 -390.49801 0 229100 -390.49801 -390.49801 -0.0032756131 -0.0039462203 -0.016669981 0.010789362 -390.49801 0 229200 -390.49801 -390.49801 -0.0043717552 0.0092975822 -0.10839069 0.085977841 -390.49801 0 229300 -390.49801 -390.49801 0.056027116 0.11319445 -0.016402833 0.071289734 -390.49801 0 229400 -390.49801 -390.49801 0.0025342435 0.0043702016 0.00094056521 0.0022919637 -390.49801 0 229500 -390.49801 -390.49801 0.00050683561 0.00055961383 0.00072653726 0.00023435574 -390.49801 0 229600 -390.49801 -390.49801 1.7073163e-07 -2.3950904e-06 -5.5187741e-06 8.4260594e-06 -390.49801 0 229700 -390.49801 -390.49801 -6.3939986e-09 -9.1761612e-08 1.9303845e-08 5.3275772e-08 -390.49801 0 229800 -390.49801 -390.49801 -6.0467141e-09 -1.3648642e-08 -1.1459028e-08 6.9675273e-09 -390.49801 0 229816 -390.49801 -390.49801 -4.4896851e-09 1.4839967e-10 -5.6434726e-09 -7.9739824e-09 -390.49801 0 Loop time of 0.87951 on 1 procs for 1185 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49622524 -390.498005224 -390.498005224 Force two-norm initial, final = 0.525911 1.32338e-11 Force max component initial, final = 0.468634 9.60022e-12 Final line search alpha, max atom move = 1 9.60022e-12 Iterations, force evaluations = 1185 2369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72154 | 0.72154 | 0.72154 | 0.0 | 82.04 Neigh | 0.033228 | 0.033228 | 0.033228 | 0.0 | 3.78 Comm | 0.039753 | 0.039753 | 0.039753 | 0.0 | 4.52 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.13 Other | | 0.08361 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229816 -390.47811 -390.47811 218.2917 235.83667 61.628664 357.40976 -390.47811 0 229900 -390.47965 -390.47965 1.775168 0.26660313 -1.1896837 6.2485845 -390.47965 0 230000 -390.47969 -390.47969 6.6376833 7.8947009 4.7569296 7.2614194 -390.47969 0 230100 -390.47969 -390.47969 -0.34750309 0.30357286 -1.446865 0.10078286 -390.47969 0 230200 -390.47969 -390.47969 -0.074448602 -0.056634754 -0.14236696 -0.024344094 -390.47969 0 230300 -390.47969 -390.47969 -0.08159403 -0.050267736 -0.05847824 -0.13603611 -390.47969 0 230400 -390.47969 -390.47969 0.03479541 0.043349466 0.010334659 0.050702103 -390.47969 0 230500 -390.47969 -390.47969 0.050571618 0.058814003 0.047220029 0.045680823 -390.47969 0 230600 -390.47969 -390.47969 4.3429796e-05 0.00072299723 0.00031559648 -0.00090830433 -390.47969 0 230639 -390.47969 -390.47969 -4.4608259e-05 -0.00022569496 0.0002066565 -0.00011478632 -390.47969 0 Loop time of 0.922924 on 1 procs for 823 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478113 -390.479691409 -390.479691409 Force two-norm initial, final = 0.5317 4.61437e-07 Force max component initial, final = 0.430453 2.71828e-07 Final line search alpha, max atom move = 1 2.71828e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65529 | 0.65529 | 0.65529 | 0.0 | 71.00 Neigh | 0.10066 | 0.10066 | 0.10066 | 0.0 | 10.91 Comm | 0.021759 | 0.021759 | 0.021759 | 0.0 | 2.36 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.1443 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230639 -390.46674 -390.46674 153.22884 138.7759 36.457368 284.45326 -390.46674 0 230700 -390.4676 -390.4676 -9.4781359 -4.5948947 -20.25633 -3.5831831 -390.4676 0 230800 -390.46766 -390.46766 -1.4054548 -3.1628251 2.7785665 -3.832106 -390.46766 0 230900 -390.46767 -390.46767 -0.21689851 -0.22548077 -0.50091836 0.075703607 -390.46767 0 231000 -390.46767 -390.46767 0.33810391 0.46885983 0.40292773 0.14252416 -390.46767 0 231100 -390.46767 -390.46767 -0.016309689 -0.0060315229 -0.083933092 0.041035548 -390.46767 0 231200 -390.46767 -390.46767 0.018465128 0.019533829 0.028983146 0.0068784083 -390.46767 0 231300 -390.46767 -390.46767 -0.01684912 -0.028358963 -0.012387639 -0.009800758 -390.46767 0 231400 -390.46767 -390.46767 0.0026519572 0.0030469552 0.003890124 0.0010187926 -390.46767 0 231500 -390.46767 -390.46767 -0.002013962 -0.0049035598 -0.004533188 0.0033948619 -390.46767 0 231600 -390.46767 -390.46767 0.0019676154 0.0023231068 0.00061245179 0.0029672876 -390.46767 0 231700 -390.46767 -390.46767 9.3169537e-07 -8.9846296e-05 4.0698903e-05 5.1942479e-05 -390.46767 0 231760 -390.46767 -390.46767 3.831668e-05 1.4969748e-05 3.823983e-05 6.1740462e-05 -390.46767 0 Loop time of 1.01905 on 1 procs for 1121 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466735688 -390.467666535 -390.467666535 Force two-norm initial, final = 0.391484 9.62638e-08 Force max component initial, final = 0.342696 7.43809e-08 Final line search alpha, max atom move = 1 7.43809e-08 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80779 | 0.80779 | 0.80779 | 0.0 | 79.27 Neigh | 0.05159 | 0.05159 | 0.05159 | 0.0 | 5.06 Comm | 0.040302 | 0.040302 | 0.040302 | 0.0 | 3.95 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.11 Other | | 0.118 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231760 -390.4595 -390.4595 121.19682 127.21362 21.705073 214.67178 -390.4595 0 231800 -390.45989 -390.45989 -32.494638 -44.257721 -8.5248089 -44.701385 -390.45989 0 231900 -390.45999 -390.45999 -10.506949 -5.9939456 -25.25807 -0.26883102 -390.45999 0 232000 -390.46001 -390.46001 -6.2838085 -4.2621969 -10.525696 -4.0635324 -390.46001 0 232100 -390.46001 -390.46001 1.6644131 0.30988093 4.6032832 0.080075074 -390.46001 0 232200 -390.46001 -390.46001 0.039513652 0.3726888 -0.43558311 0.18143527 -390.46001 0 232300 -390.46001 -390.46001 -0.18145626 -0.18111979 -0.16957866 -0.19367035 -390.46001 0 232400 -390.46001 -390.46001 -0.25313311 0.30311962 -0.25591319 -0.80660575 -390.46001 0 232500 -390.46001 -390.46001 0.00083254123 0.00035527312 -0.0026712941 0.0048136447 -390.46001 0 232600 -390.46001 -390.46001 -0.00098180836 -0.0010222995 -0.0013364159 -0.00058670966 -390.46001 0 232700 -390.46001 -390.46001 -6.6870122e-05 -2.8096124e-05 -0.00013469376 -3.7820486e-05 -390.46001 0 232800 -390.46001 -390.46001 1.2813667e-06 1.0452063e-05 7.8132044e-07 -7.3892838e-06 -390.46001 0 232900 -390.46001 -390.46001 -1.1590891e-08 -6.0566965e-08 7.6708597e-08 -5.0914305e-08 -390.46001 0 232990 -390.46001 -390.46001 -4.0303315e-08 -5.0545589e-08 -3.385596e-08 -3.6508396e-08 -390.46001 0 Loop time of 1.16563 on 1 procs for 1230 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45949527 -390.460014875 -390.460014875 Force two-norm initial, final = 0.306167 8.57161e-11 Force max component initial, final = 0.258693 6.0918e-11 Final line search alpha, max atom move = 1 6.0918e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91321 | 0.91321 | 0.91321 | 0.0 | 78.34 Neigh | 0.057142 | 0.057142 | 0.057142 | 0.0 | 4.90 Comm | 0.033196 | 0.033196 | 0.033196 | 0.0 | 2.85 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.11 Other | | 0.1605 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232990 -390.45332 -390.45332 46.624865 4.2351884 5.7299203 129.90949 -390.45332 0 233000 -390.45338 -390.45338 7.1402141 8.0771155 -31.0065 44.350026 -390.45338 0 233100 -390.45345 -390.45345 -3.0833285 -0.85671728 -2.6743155 -5.7189527 -390.45345 0 233200 -390.45345 -390.45345 0.70806584 -0.84991281 3.7567733 -0.78266301 -390.45345 0 233300 -390.45345 -390.45345 0.056125226 0.013132018 0.22033883 -0.065095167 -390.45345 0 233400 -390.45345 -390.45345 -0.081168305 -0.091752335 -0.050192591 -0.10155999 -390.45345 0 233500 -390.45345 -390.45345 0.06170926 0.013141671 0.1145484 0.057437706 -390.45345 0 233600 -390.45345 -390.45345 0.017668442 0.00095530653 0.029060207 0.022989812 -390.45345 0 233700 -390.45345 -390.45345 -0.0089521723 -0.0091283789 -0.015397624 -0.0023305141 -390.45345 0 233800 -390.45345 -390.45345 -0.002777297 -0.0018239256 -0.0052871262 -0.0012208393 -390.45345 0 233900 -390.45345 -390.45345 -0.00012133217 -0.0001523806 -5.2649972e-05 -0.00015896594 -390.45345 0 234000 -390.45345 -390.45345 -0.0001536945 -0.00019589779 -0.00012961238 -0.00013557334 -390.45345 0 234100 -390.45345 -390.45345 2.5730302e-07 1.9869736e-06 -4.0712582e-06 2.8561937e-06 -390.45345 0 234200 -390.45345 -390.45345 -5.1982977e-09 -5.2078447e-08 6.997935e-08 -3.3495796e-08 -390.45345 0 234224 -390.45345 -390.45345 6.2268655e-08 4.7226854e-08 7.4187565e-08 6.5391548e-08 -390.45345 0 Loop time of 1.25418 on 1 procs for 1234 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453321243 -390.453454617 -390.453454617 Force two-norm initial, final = 0.158393 1.32426e-10 Force max component initial, final = 0.156583 8.94309e-11 Final line search alpha, max atom move = 1 8.94309e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97597 | 0.97597 | 0.97597 | 0.0 | 77.82 Neigh | 0.020967 | 0.020967 | 0.020967 | 0.0 | 1.67 Comm | 0.077452 | 0.077452 | 0.077452 | 0.0 | 6.18 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.10 Other | | 0.1783 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234224 -390.4469 -390.4469 29.769762 11.564098 -1.0568508 78.802039 -390.4469 0 234300 -390.44694 -390.44694 -0.59576463 -0.83457538 -0.024794421 -0.9279241 -390.44694 0 234400 -390.44694 -390.44694 4.7769152 3.6715319 8.0221462 2.6370677 -390.44694 0 234500 -390.44694 -390.44694 -0.28131505 -0.27150212 -0.096507646 -0.47593539 -390.44694 0 234600 -390.44694 -390.44694 -0.14554139 -0.10791619 -0.18110624 -0.14760173 -390.44694 0 234700 -390.44694 -390.44694 0.12913679 0.25571834 0.22156251 -0.089870472 -390.44694 0 234800 -390.44694 -390.44694 0.028298067 0.0043811567 0.029850052 0.050662994 -390.44694 0 234900 -390.44694 -390.44694 0.0070953314 0.0099694871 0.0059192845 0.0053972225 -390.44694 0 234916 -390.44694 -390.44694 0.010630188 0.010802929 -0.0023543994 0.023442035 -390.44694 0 Loop time of 0.589476 on 1 procs for 692 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446903682 -390.446942718 -390.446942718 Force two-norm initial, final = 0.0965321 3.28097e-05 Force max component initial, final = 0.09499 2.82555e-05 Final line search alpha, max atom move = 1 2.82555e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48137 | 0.48137 | 0.48137 | 0.0 | 81.66 Neigh | 0.017855 | 0.017855 | 0.017855 | 0.0 | 3.03 Comm | 0.017628 | 0.017628 | 0.017628 | 0.0 | 2.99 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.07176 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234916 -390.44191 -390.44191 -39.021492 -122.34158 -11.876039 17.153145 -390.44191 0 235000 -390.44202 -390.44202 0.2859876 0.3608566 0.061464723 0.43564149 -390.44202 0 235100 -390.44202 -390.44202 0.081309918 0.03930751 0.066346609 0.13827563 -390.44202 0 235200 -390.44202 -390.44202 0.089041039 0.091150192 0.091433646 0.084539279 -390.44202 0 235219 -390.44202 -390.44202 0.0072018712 0.013020093 0.018903862 -0.010318341 -390.44202 0 Loop time of 0.314955 on 1 procs for 303 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44190591 -390.442022125 -390.442022125 Force two-norm initial, final = 0.153385 3.6141e-05 Force max component initial, final = 0.147481 2.27866e-05 Final line search alpha, max atom move = 1 2.27866e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25942 | 0.25942 | 0.25942 | 0.0 | 82.37 Neigh | 0.0047131 | 0.0047131 | 0.0047131 | 0.0 | 1.50 Comm | 0.0073633 | 0.0073633 | 0.0073633 | 0.0 | 2.34 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.10 Other | | 0.0431 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235219 -390.44125 -390.44125 -43.273408 -120.10359 -14.15315 4.436516 -390.44125 0 235300 -390.44144 -390.44144 0.51602969 0.27877211 0.97935884 0.28995813 -390.44144 0 235400 -390.44145 -390.44145 -0.12850091 -0.046483864 -0.30073014 -0.038288718 -390.44145 0 235500 -390.44145 -390.44145 0.070290843 0.027357864 0.039305453 0.14420921 -390.44145 0 235600 -390.44145 -390.44145 0.00065442999 0.00070197906 0.0010276479 0.00023366298 -390.44145 0 235700 -390.44145 -390.44145 0.0050984725 -0.00090164578 0.0096576559 0.0065394072 -390.44145 0 235800 -390.44145 -390.44145 0.0018849637 0.0013946692 0.0031278428 0.0011323792 -390.44145 0 235900 -390.44145 -390.44145 0.0077531673 0.003623683 0.012389116 0.0072467028 -390.44145 0 235904 -390.44145 -390.44145 0.003969577 0.0043171818 0.0090603137 -0.0014687643 -390.44145 0 Loop time of 0.945761 on 1 procs for 685 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441247235 -390.441445234 -390.441445234 Force two-norm initial, final = 0.153799 1.48508e-05 Force max component initial, final = 0.144776 1.09203e-05 Final line search alpha, max atom move = 1 1.09203e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82543 | 0.82543 | 0.82543 | 0.0 | 87.28 Neigh | 0.0080893 | 0.0080893 | 0.0080893 | 0.0 | 0.86 Comm | 0.032223 | 0.032223 | 0.032223 | 0.0 | 3.41 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.08 Other | | 0.07916 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235904 -390.44663 -390.44663 -90.466766 -210.2403 -28.732105 -32.427893 -390.44663 0 236000 -390.44711 -390.44711 -1.7897004 4.5522705 -13.314026 3.3926543 -390.44711 0 236100 -390.44712 -390.44712 2.1935998 0.91503109 4.2436947 1.4220737 -390.44712 0 236200 -390.44712 -390.44712 -1.4777267 -2.0819334 -0.4509971 -1.9002497 -390.44712 0 236300 -390.44712 -390.44712 -0.046879784 0.019950881 -0.21626723 0.055676995 -390.44712 0 236400 -390.44712 -390.44712 -0.023443823 -0.011878901 -0.02954525 -0.028907317 -390.44712 0 236500 -390.44712 -390.44712 -0.063144061 -0.043724085 -0.082479389 -0.06322871 -390.44712 0 236600 -390.44712 -390.44712 -0.0068531245 -0.0081212471 -0.0062018587 -0.0062362676 -390.44712 0 236675 -390.44712 -390.44712 -0.0056686296 -0.0042593286 -0.0089025371 -0.003844023 -390.44712 0 Loop time of 1.23531 on 1 procs for 771 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44663338 -390.447122122 -390.447122122 Force two-norm initial, final = 0.268586 1.4651e-05 Force max component initial, final = 0.253409 1.07275e-05 Final line search alpha, max atom move = 1 1.07275e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 85.13 Neigh | 0.043206 | 0.043206 | 0.043206 | 0.0 | 3.50 Comm | 0.021329 | 0.021329 | 0.021329 | 0.0 | 1.73 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.08 Other | | 0.118 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236675 -390.45837 -390.45837 -88.905892 -140.13108 -28.327586 -98.259014 -390.45837 0 236700 -390.459 -390.459 -17.588206 -21.579023 -15.181564 -16.00403 -390.459 0 236800 -390.45904 -390.45904 -6.1461169 -4.3762694 -9.9455119 -4.1165693 -390.45904 0 236900 -390.45905 -390.45905 -0.11724487 -0.31193397 -0.1384374 0.098636759 -390.45905 0 237000 -390.45905 -390.45905 -0.18073664 0.21020334 -0.44859018 -0.3038231 -390.45905 0 237100 -390.45905 -390.45905 0.43107222 0.38923782 0.51512785 0.38885101 -390.45905 0 237184 -390.45905 -390.45905 -0.015776706 -0.018066383 -0.017193614 -0.012070123 -390.45905 0 Loop time of 0.837178 on 1 procs for 509 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458370336 -390.459047225 -390.459047225 Force two-norm initial, final = 0.222858 5.13363e-05 Force max component initial, final = 0.168869 2.17713e-05 Final line search alpha, max atom move = 1 2.17713e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62492 | 0.62492 | 0.62492 | 0.0 | 74.65 Neigh | 0.059138 | 0.059138 | 0.059138 | 0.0 | 7.06 Comm | 0.043244 | 0.043244 | 0.043244 | 0.0 | 5.17 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.07 Other | | 0.1092 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237184 -390.47315 -390.47315 -88.69152 -91.081476 -30.811698 -144.18139 -390.47315 0 237200 -390.47385 -390.47385 -4.3433439 0.53798942 -18.210257 4.642236 -390.47385 0 237300 -390.47397 -390.47397 2.2696938 1.0682734 0.61244439 5.1283635 -390.47397 0 237400 -390.47398 -390.47398 2.4612778 -2.7515269 6.1849533 3.9504071 -390.47398 0 237500 -390.47398 -390.47398 -0.72853886 -1.3788991 -1.1070282 0.30031063 -390.47398 0 237600 -390.47399 -390.47399 0.53055795 0.61079728 0.50985289 0.47102368 -390.47399 0 237700 -390.47399 -390.47399 -0.3986893 -0.43288933 -0.074058502 -0.68912006 -390.47399 0 237800 -390.47399 -390.47399 -0.010285843 0.014747243 0.016698109 -0.06230288 -390.47399 0 237900 -390.47399 -390.47399 -0.0011879471 0.0026601169 0.0093975664 -0.015621524 -390.47399 0 237954 -390.47399 -390.47399 0.015393879 0.012663894 0.018068384 0.015449358 -390.47399 0 Loop time of 1.03377 on 1 procs for 770 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473150718 -390.473985133 -390.473985133 Force two-norm initial, final = 0.223922 3.27391e-05 Force max component initial, final = 0.173722 2.17647e-05 Final line search alpha, max atom move = 1 2.17647e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7797 | 0.7797 | 0.7797 | 0.0 | 75.42 Neigh | 0.11674 | 0.11674 | 0.11674 | 0.0 | 11.29 Comm | 0.019645 | 0.019645 | 0.019645 | 0.0 | 1.90 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.07 Other | | 0.1168 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237954 -390.48817 -390.48817 -49.615456 -29.779135 -24.414373 -94.652859 -390.48817 0 238000 -390.48875 -390.48875 -2.9544546 -7.3352153 0.66140025 -2.1895488 -390.48875 0 238100 -390.48878 -390.48878 -0.5491712 1.3782603 -1.7510729 -1.274701 -390.48878 0 238200 -390.48878 -390.48878 0.84307343 -0.61535261 1.9647359 1.179837 -390.48878 0 238300 -390.48878 -390.48878 0.089049809 0.057152781 0.47893199 -0.26893534 -390.48878 0 238400 -390.48878 -390.48878 0.059693788 0.23860435 -0.082648968 0.023125986 -390.48878 0 238500 -390.48878 -390.48878 -0.032214375 -0.034413364 -0.03811991 -0.02410985 -390.48878 0 238510 -390.48878 -390.48878 0.028011888 0.068228307 0.024578816 -0.0087714613 -390.48878 0 Loop time of 0.388011 on 1 procs for 556 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488171054 -390.488782804 -390.488782804 Force two-norm initial, final = 0.142212 8.87111e-05 Force max component initial, final = 0.114023 8.21803e-05 Final line search alpha, max atom move = 1 8.21803e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30993 | 0.30993 | 0.30993 | 0.0 | 79.88 Neigh | 0.02632 | 0.02632 | 0.02632 | 0.0 | 6.78 Comm | 0.013319 | 0.013319 | 0.013319 | 0.0 | 3.43 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.13 Other | | 0.03782 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238510 -390.50027 -390.50027 -45.534908 -7.5245125 -15.537141 -113.54307 -390.50027 0 238600 -390.50077 -390.50077 -16.283601 -4.8500927 -25.317954 -18.682756 -390.50077 0 238700 -390.50079 -390.50079 0.60129924 -0.4537802 -1.5014987 3.7591766 -390.50079 0 238800 -390.50079 -390.50079 0.049520601 0.11235981 0.092414547 -0.056212552 -390.50079 0 238900 -390.50079 -390.50079 0.14494282 0.29782593 0.36524156 -0.22823904 -390.50079 0 239000 -390.50079 -390.50079 0.090247523 0.091437908 0.084553778 0.094750883 -390.50079 0 239100 -390.50079 -390.50079 0.0023058426 -0.0023909326 0.0033114364 0.0059970239 -390.50079 0 239200 -390.50079 -390.50079 -0.0024469766 -0.0016743764 -0.0026136239 -0.0030529294 -390.50079 0 239261 -390.50079 -390.50079 0.00032437516 -0.002255243 0.0028340478 0.00039432059 -390.50079 0 Loop time of 1.03623 on 1 procs for 751 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500268924 -390.500786862 -390.500786862 Force two-norm initial, final = 0.1484 4.94999e-06 Force max component initial, final = 0.136762 3.41274e-06 Final line search alpha, max atom move = 1 3.41274e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89737 | 0.89737 | 0.89737 | 0.0 | 86.60 Neigh | 0.039224 | 0.039224 | 0.039224 | 0.0 | 3.79 Comm | 0.030578 | 0.030578 | 0.030578 | 0.0 | 2.95 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.08 Other | | 0.0681 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239261 -390.50841 -390.50841 -6.6980848 35.791259 -5.7624842 -50.12303 -390.50841 0 239300 -390.50848 -390.50848 -4.5264012 -4.3848013 -6.8442439 -2.3501584 -390.50848 0 239400 -390.50848 -390.50848 -1.0385538 -0.35627362 -0.62188584 -2.137502 -390.50848 0 239500 -390.50848 -390.50848 0.6776857 0.7410233 0.73370569 0.5583281 -390.50848 0 239600 -390.50848 -390.50848 0.067095001 0.07888776 0.08950221 0.032895033 -390.50848 0 239700 -390.50848 -390.50848 0.15075298 0.15268328 0.13859533 0.16098033 -390.50848 0 239726 -390.50848 -390.50848 -0.0025162849 -0.00053255291 -0.0047522573 -0.0022640445 -390.50848 0 Loop time of 0.646952 on 1 procs for 465 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50841472 -390.508484432 -390.508484432 Force two-norm initial, final = 0.0781314 1.62679e-05 Force max component initial, final = 0.0603617 5.72278e-06 Final line search alpha, max atom move = 1 5.72278e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55923 | 0.55923 | 0.55923 | 0.0 | 86.44 Neigh | 0.014777 | 0.014777 | 0.014777 | 0.0 | 2.28 Comm | 0.026837 | 0.026837 | 0.026837 | 0.0 | 4.15 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.07 Other | | 0.04556 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239726 -390.50729 -390.50729 4.505047 41.130062 11.952871 -39.567791 -390.50729 0 239800 -390.50732 -390.50732 1.3786568 1.2468021 1.4306044 1.4585639 -390.50732 0 239900 -390.50732 -390.50732 -0.30376476 -0.25063565 -0.19414593 -0.46651269 -390.50732 0 240000 -390.50732 -390.50732 0.039542697 0.17628888 0.027231409 -0.084892194 -390.50732 0 240100 -390.50732 -390.50732 -0.010249021 -0.011390017 -0.0087541353 -0.01060291 -390.50732 0 240200 -390.50732 -390.50732 -0.00044635716 0.0019768905 -0.0015902413 -0.0017257207 -390.50732 0 240300 -390.50732 -390.50732 -0.00025780117 0.00081564341 -0.00064364146 -0.00094540548 -390.50732 0 240324 -390.50732 -390.50732 -0.00025871089 -0.00061414976 0.00071654407 -0.00087852696 -390.50732 0 Loop time of 0.813165 on 1 procs for 598 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50728586 -390.507316978 -390.507316978 Force two-norm initial, final = 0.0729771 2.494e-06 Force max component initial, final = 0.0495303 1.05805e-06 Final line search alpha, max atom move = 1 1.05805e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69491 | 0.69491 | 0.69491 | 0.0 | 85.46 Neigh | 0.0056925 | 0.0056925 | 0.0056925 | 0.0 | 0.70 Comm | 0.043436 | 0.043436 | 0.043436 | 0.0 | 5.34 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.07 Other | | 0.06843 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14462 Ave neighs/atom = 124.672 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240324 -390.49363 -390.49363 44.540953 57.526266 30.642427 45.454167 -390.49363 0 240400 -390.49412 -390.49412 -1.0994947 0.027880566 -3.1977854 -0.12857932 -390.49412 0 240500 -390.49412 -390.49412 0.060970128 -0.069195884 0.21821281 0.033893459 -390.49412 0 240600 -390.49412 -390.49412 -0.025506468 0.010064234 -0.075884301 -0.010699339 -390.49412 0 240700 -390.49412 -390.49412 0.045485896 0.038498529 0.11671956 -0.0187604 -390.49412 0 240800 -390.49412 -390.49412 0.0084606229 0.0030849045 0.013608692 0.0086882718 -390.49412 0 240900 -390.49412 -390.49412 -0.0027545582 -0.010535803 -0.0024242977 0.0046964265 -390.49412 0 241000 -390.49412 -390.49412 -0.00098700248 -0.0031695848 0.00057138808 -0.00036281075 -390.49412 0 241100 -390.49412 -390.49412 0.01084656 0.0082866767 -0.00013273193 0.024385734 -390.49412 0 241200 -390.49412 -390.49412 0.0026311748 0.0071834008 0.0005424547 0.00016766894 -390.49412 0 241300 -390.49412 -390.49412 0.00027995059 -5.9902129e-06 0.00053262721 0.00031321476 -390.49412 0 241356 -390.49412 -390.49412 0.0017937158 0.0023963116 0.0052678242 -0.0022829884 -390.49412 0 Loop time of 0.956957 on 1 procs for 1032 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493634297 -390.494121366 -390.494121366 Force two-norm initial, final = 0.120419 7.65599e-06 Force max component initial, final = 0.069276 6.34416e-06 Final line search alpha, max atom move = 1 6.34416e-06 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79767 | 0.79767 | 0.79767 | 0.0 | 83.36 Neigh | 0.025995 | 0.025995 | 0.025995 | 0.0 | 2.72 Comm | 0.042336 | 0.042336 | 0.042336 | 0.0 | 4.42 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.08979 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241356 -390.46953 -390.46953 108.39848 86.386867 57.573996 181.23457 -390.46953 0 241400 -390.47114 -390.47114 29.408121 14.945986 -7.0380394 80.316417 -390.47114 0 241500 -390.47126 -390.47126 1.5395925 5.846139 -2.8552639 1.6279026 -390.47126 0 241600 -390.47127 -390.47127 0.50283292 0.44238405 0.43957466 0.62654006 -390.47127 0 241700 -390.47127 -390.47127 0.015722453 0.21277287 -0.68303339 0.51742788 -390.47127 0 241800 -390.47127 -390.47127 0.11463043 0.079105296 -0.28893619 0.55372217 -390.47127 0 241900 -390.47127 -390.47127 0.0031134804 0.0045937661 -0.00095913377 0.0057058088 -390.47127 0 242000 -390.47127 -390.47127 -0.0099544584 -0.0093253396 -0.0039020012 -0.016636034 -390.47127 0 242100 -390.47127 -390.47127 -0.038320832 -0.054887408 -0.04643356 -0.013641528 -390.47127 0 242200 -390.47127 -390.47127 0.00022086626 0.0010634862 -8.7425943e-05 -0.00031346146 -390.47127 0 242300 -390.47127 -390.47127 0.00055915876 0.00040121915 0.0030559048 -0.0017796476 -390.47127 0 242310 -390.47127 -390.47127 0.0022176906 0.00061352045 0.0016646109 0.0043749405 -390.47127 0 Loop time of 0.670309 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469532218 -390.471273784 -390.471273784 Force two-norm initial, final = 0.283428 6.07994e-06 Force max component initial, final = 0.218268 5.26866e-06 Final line search alpha, max atom move = 1 5.26866e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54133 | 0.54133 | 0.54133 | 0.0 | 80.76 Neigh | 0.035491 | 0.035491 | 0.035491 | 0.0 | 5.29 Comm | 0.023312 | 0.023312 | 0.023312 | 0.0 | 3.48 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.14 Other | | 0.06906 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 103 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242310 -390.43973 -390.43973 187.43422 123.13097 94.788794 344.38289 -390.43973 0 242400 -390.44334 -390.44334 19.932273 8.7196614 16.118443 34.958714 -390.44334 0 242500 -390.44347 -390.44347 4.3682947 1.3435091 5.5845896 6.1767853 -390.44347 0 242600 -390.44349 -390.44349 1.1902907 -1.6177995 1.9840741 3.2045976 -390.44349 0 242700 -390.44349 -390.44349 -0.292289 -0.31778965 -0.23266166 -0.32641568 -390.44349 0 242800 -390.44349 -390.44349 0.11412231 0.68755611 0.43852809 -0.78371728 -390.44349 0 242900 -390.44349 -390.44349 0.050726583 -0.040634348 -0.065180437 0.25799453 -390.44349 0 242988 -390.44349 -390.44349 0.0011782003 0.0070162119 -0.00092549083 -0.00255612 -390.44349 0 Loop time of 0.823867 on 1 procs for 678 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.439734331 -390.443494795 -390.443494795 Force two-norm initial, final = 0.488081 2.7342e-05 Force max component initial, final = 0.414866 8.4572e-06 Final line search alpha, max atom move = 1 8.4572e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62539 | 0.62539 | 0.62539 | 0.0 | 75.91 Neigh | 0.10114 | 0.10114 | 0.10114 | 0.0 | 12.28 Comm | 0.034426 | 0.034426 | 0.034426 | 0.0 | 4.18 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.08 Other | | 0.06213 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 220 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242988 -390.41121 -390.41121 200.30072 95.71486 87.706921 417.48039 -390.41121 0 243000 -390.41419 -390.41419 53.881212 63.644156 46.478298 51.521181 -390.41419 0 243100 -390.4156 -390.4156 20.620888 11.081174 22.865408 27.916082 -390.4156 0 243200 -390.41567 -390.41567 1.0489162 4.5737018 0.53772661 -1.9646799 -390.41567 0 243300 -390.41571 -390.41571 -14.812355 -32.004501 -11.540283 -0.89228157 -390.41571 0 243400 -390.41572 -390.41572 -2.2328589 0.94498813 -4.9883874 -2.6551775 -390.41572 0 243500 -390.41572 -390.41572 0.70134344 1.3138214 0.29502699 0.49518195 -390.41572 0 243600 -390.41572 -390.41572 -0.22204252 -0.31979335 -0.26077425 -0.085559958 -390.41572 0 243700 -390.41572 -390.41572 0.35266464 0.28978522 -0.063287239 0.83149593 -390.41572 0 243800 -390.41572 -390.41572 0.061050259 0.10117707 0.24047744 -0.15850373 -390.41572 0 243900 -390.41572 -390.41572 0.021770167 0.078231109 -0.073887149 0.060966542 -390.41572 0 244000 -390.41572 -390.41572 0.1828917 0.12713589 0.28528228 0.13625694 -390.41572 0 244100 -390.41572 -390.41572 0.010177721 0.012991744 0.016531557 0.0010098614 -390.41572 0 244200 -390.41572 -390.41572 0.00098032488 0.00088735745 -0.00086978312 0.0029234003 -390.41572 0 244300 -390.41572 -390.41572 0.0012286682 0.0021270084 0.00081822368 0.00074077263 -390.41572 0 244400 -390.41572 -390.41572 -0.0022281295 -0.0021529492 -0.0065702347 0.0020387953 -390.41572 0 244500 -390.41572 -390.41572 -6.2635413e-05 0.00074780414 9.6082705e-06 -0.00094531864 -390.41572 0 244600 -390.41572 -390.41572 2.9383445e-06 -6.9139712e-07 3.3907359e-06 6.1156947e-06 -390.41572 0 244700 -390.41572 -390.41572 -6.5282908e-06 -5.8096996e-06 -6.6270126e-06 -7.1481601e-06 -390.41572 0 244800 -390.41572 -390.41572 3.6184293e-08 -1.3598992e-07 1.060143e-07 1.385285e-07 -390.41572 0 244900 -390.41572 -390.41572 5.3774585e-09 1.7309661e-08 -1.2079276e-09 3.0642141e-11 -390.41572 0 244970 -390.41572 -390.41572 -2.5472915e-09 8.5102216e-10 -3.8216417e-09 -4.6712548e-09 -390.41572 0 Loop time of 1.73006 on 1 procs for 1982 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.411205162 -390.415719415 -390.415719415 Force two-norm initial, final = 0.560621 7.57547e-12 Force max component initial, final = 0.503157 5.62901e-12 Final line search alpha, max atom move = 1 5.62901e-12 Iterations, force evaluations = 1982 3964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3931 | 1.3931 | 1.3931 | 0.0 | 80.52 Neigh | 0.10551 | 0.10551 | 0.10551 | 0.0 | 6.10 Comm | 0.062707 | 0.062707 | 0.062707 | 0.0 | 3.62 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.02 Modify | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.11 Other | | 0.1665 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 265 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244970 -390.38494 -390.38494 183.00292 80.879417 72.475961 395.6534 -390.38494 0 245000 -390.38811 -390.38811 111.4311 37.058897 99.819635 197.41476 -390.38811 0 245100 -390.38845 -390.38845 5.8216003 14.930771 4.7648581 -2.2308285 -390.38845 0 245200 -390.38851 -390.38851 -4.0419074 -4.4538682 -3.9050312 -3.7668227 -390.38851 0 245300 -390.38854 -390.38854 -1.0116523 1.2341613 -1.7177923 -2.5513259 -390.38854 0 245400 -390.38854 -390.38854 -1.4456174 -2.1782322 0.28128904 -2.4399091 -390.38854 0 245500 -390.38854 -390.38854 -0.077617428 0.049675804 -0.37182517 0.089297082 -390.38854 0 245600 -390.38854 -390.38854 -0.30655743 -0.30724802 -0.42061791 -0.19180637 -390.38854 0 245700 -390.38854 -390.38854 0.096717948 0.16480064 -0.063967833 0.18932103 -390.38854 0 245800 -390.38854 -390.38854 -0.0089324793 -0.0051793066 -0.0098213143 -0.011796817 -390.38854 0 245900 -390.38854 -390.38854 -0.0043685705 -0.0064551435 -0.0050388218 -0.0016117461 -390.38854 0 246000 -390.38854 -390.38854 -0.0076029305 -0.0053130771 -0.001741024 -0.01575469 -390.38854 0 246100 -390.38854 -390.38854 0.00024209384 0.00033790571 0.00014431912 0.00024405668 -390.38854 0 246200 -390.38854 -390.38854 8.9120898e-06 2.2685855e-05 2.61715e-06 1.4332648e-06 -390.38854 0 246300 -390.38854 -390.38854 9.8521113e-07 1.8255198e-06 7.4199198e-07 3.8812162e-07 -390.38854 0 246400 -390.38854 -390.38854 7.5917291e-08 -6.4160955e-07 2.8496036e-07 5.8440106e-07 -390.38854 0 246500 -390.38854 -390.38854 -7.8982111e-09 -9.9716302e-09 -2.7519476e-09 -1.0971055e-08 -390.38854 0 246552 -390.38854 -390.38854 4.5816771e-09 7.5750975e-09 4.3417447e-09 1.828189e-09 -390.38854 0 Loop time of 2.11261 on 1 procs for 1582 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.384935374 -390.388542947 -390.388542947 Force two-norm initial, final = 0.529588 1.17208e-11 Force max component initial, final = 0.477096 9.13816e-12 Final line search alpha, max atom move = 1 9.13816e-12 Iterations, force evaluations = 1582 3164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5963 | 1.5963 | 1.5963 | 0.0 | 75.56 Neigh | 0.24772 | 0.24772 | 0.24772 | 0.0 | 11.73 Comm | 0.047892 | 0.047892 | 0.047892 | 0.0 | 2.27 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 0.09 Other | | 0.2186 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 247 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246552 -390.36021 -390.36021 214.15948 116.76518 100.27111 425.44214 -390.36021 0 246600 -390.36367 -390.36367 -95.406453 -267.59844 -93.415329 74.794415 -390.36367 0 246700 -390.36391 -390.36391 5.7672893 2.1899954 5.0624353 10.049437 -390.36391 0 246800 -390.36394 -390.36394 -3.0101484 -0.47205764 -3.4599055 -5.098482 -390.36394 0 246900 -390.36399 -390.36399 1.2722646 2.2903054 1.2042674 0.32222088 -390.36399 0 247000 -390.36399 -390.36399 0.033975526 0.0096199256 0.20734043 -0.11503378 -390.36399 0 247100 -390.36399 -390.36399 -0.24871882 -1.7904302 0.35999455 0.68427914 -390.36399 0 247200 -390.36399 -390.36399 0.19083316 0.6813392 -0.04808835 -0.060751359 -390.36399 0 247300 -390.36399 -390.36399 0.085631954 0.27333742 -0.29965931 0.28321775 -390.36399 0 247400 -390.36399 -390.36399 -1.0406111 -2.8142481 -0.050297262 -0.2572881 -390.36399 0 247500 -390.36399 -390.36399 -0.2757845 -0.41954841 -0.10879685 -0.29900823 -390.36399 0 247600 -390.36399 -390.36399 0.02041744 0.0094596324 0.024233549 0.027559139 -390.36399 0 247700 -390.36399 -390.36399 -0.015238043 -0.0094886269 -0.02772409 -0.0085014128 -390.36399 0 247800 -390.36399 -390.36399 0.0013911773 0.0020068466 -0.00057390073 0.0027405861 -390.36399 0 247869 -390.36399 -390.36399 0.0019668988 -0.0010683213 0.0029737824 0.0039952354 -390.36399 0 Loop time of 1.73909 on 1 procs for 1317 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36021303 -390.363987584 -390.363987584 Force two-norm initial, final = 0.57774 6.54553e-06 Force max component initial, final = 0.513192 4.81915e-06 Final line search alpha, max atom move = 1 4.81915e-06 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 77.19 Neigh | 0.20364 | 0.20364 | 0.20364 | 0.0 | 11.71 Comm | 0.055902 | 0.055902 | 0.055902 | 0.0 | 3.21 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0015082 | 0.0015082 | 0.0015082 | 0.0 | 0.09 Other | | 0.1353 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 270 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247869 -390.34087 -390.34087 219.96518 132.46141 110.96186 416.47226 -390.34087 0 247900 -390.34368 -390.34368 6.7372754 -114.25003 2.8718903 131.58997 -390.34368 0 248000 -390.34418 -390.34418 12.747318 7.1462275 5.7144256 25.3813 -390.34418 0 248100 -390.34425 -390.34425 -1.2811422 -2.5502016 -1.055514 -0.23771103 -390.34425 0 248200 -390.34425 -390.34425 0.068509423 -0.018797862 0.15774978 0.066576345 -390.34425 0 248300 -390.34425 -390.34425 -0.095233867 -0.31722359 -0.005809529 0.037331524 -390.34425 0 248400 -390.34425 -390.34425 -0.052978217 -0.15846077 0.0047820556 -0.0052559376 -390.34425 0 248500 -390.34425 -390.34425 0.14375049 0.11498722 0.040313971 0.27595028 -390.34425 0 248600 -390.34425 -390.34425 -0.16432885 -0.1324998 -0.29687644 -0.063610323 -390.34425 0 248700 -390.34425 -390.34425 -0.0077238277 0.017947653 -0.032552494 -0.0085666415 -390.34425 0 248800 -390.34425 -390.34425 -0.048993011 -0.076243368 -0.014962731 -0.055772934 -390.34425 0 248900 -390.34425 -390.34425 0.015438786 -0.046995155 -0.013191869 0.10650338 -390.34425 0 249000 -390.34425 -390.34425 -0.00011751197 -0.00068849702 -0.00015692693 0.00049288804 -390.34425 0 249100 -390.34425 -390.34425 -0.00019344391 -0.0014038326 0.00041582015 0.00040768072 -390.34425 0 249155 -390.34425 -390.34425 -5.0242208e-05 0.00021450042 0.00026894626 -0.0006341733 -390.34425 0 Loop time of 1.84194 on 1 procs for 1286 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340872906 -390.344252372 -390.344252372 Force two-norm initial, final = 0.573203 9.27131e-07 Force max component initial, final = 0.502564 7.6529e-07 Final line search alpha, max atom move = 1 7.6529e-07 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 71.47 Neigh | 0.2483 | 0.2483 | 0.2483 | 0.0 | 13.48 Comm | 0.056245 | 0.056245 | 0.056245 | 0.0 | 3.05 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.08 Other | | 0.2193 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 212 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249155 -390.32482 -390.32482 120.63019 32.807397 13.70495 315.37822 -390.32482 0 249200 -390.32665 -390.32665 48.273167 134.63395 47.243959 -37.058411 -390.32665 0 249300 -390.32678 -390.32678 2.6741813 11.700702 1.3712856 -5.0494442 -390.32678 0 249400 -390.32681 -390.32681 -2.2159218 -0.87584247 -1.9428278 -3.8290953 -390.32681 0 249500 -390.32682 -390.32682 -0.11065774 -0.39724421 -0.5208928 0.58616378 -390.32682 0 249600 -390.32682 -390.32682 0.1964002 -0.082352416 0.44134838 0.23020462 -390.32682 0 249700 -390.32682 -390.32682 0.0050486133 0.027347886 -0.025554232 0.013352186 -390.32682 0 249800 -390.32682 -390.32682 0.36999365 0.87987556 -0.008124442 0.23822984 -390.32682 0 249900 -390.32682 -390.32682 0.0098468289 0.016295042 -0.01146746 0.024712905 -390.32682 0 250000 -390.32682 -390.32682 -0.0016374626 -0.0087358395 -0.00031131684 0.0041347686 -390.32682 0 250100 -390.32682 -390.32682 -3.1792194e-05 -4.3834406e-05 -8.7237861e-05 3.5695686e-05 -390.32682 0 250200 -390.32682 -390.32682 -3.1522077e-05 -5.9718017e-05 5.3802361e-05 -8.8650574e-05 -390.32682 0 250300 -390.32682 -390.32682 2.8804727e-08 8.484961e-11 2.7537149e-08 5.8792182e-08 -390.32682 0 250344 -390.32682 -390.32682 -3.566318e-09 -4.4313489e-09 -2.6163005e-10 -6.005975e-09 -390.32682 0 Loop time of 1.57614 on 1 procs for 1189 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324817041 -390.326816404 -390.326816404 Force two-norm initial, final = 0.408317 2.01439e-11 Force max component initial, final = 0.380729 7.24971e-12 Final line search alpha, max atom move = 1 7.24971e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3135 | 1.3135 | 1.3135 | 0.0 | 83.34 Neigh | 0.090539 | 0.090539 | 0.090539 | 0.0 | 5.74 Comm | 0.053208 | 0.053208 | 0.053208 | 0.0 | 3.38 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.08 Other | | 0.1173 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 216 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250344 -390.3089 -390.3089 118.96925 46.072186 17.252963 293.5826 -390.3089 0 250400 -390.31042 -390.31042 -8.7030653 -8.9204072 -11.176695 -6.0120938 -390.31042 0 250500 -390.31047 -390.31047 -4.1300003 -6.9419668 -3.7435093 -1.7045248 -390.31047 0 250600 -390.31049 -390.31049 1.3439128 0.38077106 1.4744326 2.1765347 -390.31049 0 250700 -390.31049 -390.31049 -1.5867227 -1.7872508 -1.984821 -0.98809625 -390.31049 0 250800 -390.31049 -390.31049 -0.4861549 -0.25531262 -0.93171567 -0.2714364 -390.31049 0 250900 -390.31049 -390.31049 1.2647013 2.3326884 -0.045614524 1.50703 -390.31049 0 251000 -390.31049 -390.31049 0.029013887 0.17151646 0.033583341 -0.11805814 -390.31049 0 251100 -390.31049 -390.31049 0.0405785 0.023866048 0.062497724 0.035371729 -390.31049 0 251200 -390.31049 -390.31049 0.014629633 0.014921764 0.0088021797 0.020164955 -390.31049 0 251272 -390.31049 -390.31049 0.018524882 0.013966791 0.015123444 0.026484411 -390.31049 0 Loop time of 1.58446 on 1 procs for 928 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.30890208 -390.310489329 -390.310489329 Force two-norm initial, final = 0.381451 5.29752e-05 Force max component initial, final = 0.354496 3.19767e-05 Final line search alpha, max atom move = 1 3.19767e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2025 | 1.2025 | 1.2025 | 0.0 | 75.89 Neigh | 0.13352 | 0.13352 | 0.13352 | 0.0 | 8.43 Comm | 0.090532 | 0.090532 | 0.090532 | 0.0 | 5.71 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.07 Other | | 0.1566 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 168 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251272 -390.29454 -390.29454 119.05773 66.246591 21.774932 269.15167 -390.29454 0 251300 -390.29547 -390.29547 42.232203 119.29479 42.377078 -34.975258 -390.29547 0 251400 -390.29576 -390.29576 -6.8113469 -22.258717 -4.2259887 6.0506649 -390.29576 0 251500 -390.29579 -390.29579 2.2209256 4.2353412 1.9571253 0.47031032 -390.29579 0 251600 -390.29581 -390.29581 1.3890511 1.9220291 1.3436164 0.90150786 -390.29581 0 251700 -390.29581 -390.29581 -1.1587568 -2.9502603 -0.80371199 0.2777019 -390.29581 0 251800 -390.29581 -390.29581 -0.43641718 -0.85188446 -0.49304365 0.035676562 -390.29581 0 251900 -390.29581 -390.29581 -4.9195912 -3.1866642 -6.4125228 -5.1595867 -390.29581 0 252000 -390.29581 -390.29581 0.023791882 0.11502336 0.10807961 -0.15172733 -390.29581 0 252100 -390.29581 -390.29581 0.019483695 0.026853081 0.052427245 -0.020829242 -390.29581 0 252200 -390.29581 -390.29581 0.0059895479 -0.003777957 0.014884016 0.0068625846 -390.29581 0 252300 -390.29581 -390.29581 0.023420499 0.011164199 0.033685911 0.025411387 -390.29581 0 252400 -390.29581 -390.29581 0.00015001844 0.011570342 -0.0049764855 -0.0061438009 -390.29581 0 252500 -390.29581 -390.29581 -0.000250405 0.0034686503 0.0023148716 -0.006534737 -390.29581 0 252600 -390.29581 -390.29581 0.0010755472 -0.001091442 -0.0025664346 0.0068845182 -390.29581 0 252700 -390.29581 -390.29581 -0.00018440341 0.00031264331 -0.00036774117 -0.00049811238 -390.29581 0 252800 -390.29581 -390.29581 -4.742592e-05 -2.6199039e-05 -0.00025899273 0.00014291401 -390.29581 0 252900 -390.29581 -390.29581 1.1965049e-05 1.2153668e-05 1.4774237e-05 8.9672427e-06 -390.29581 0 253000 -390.29581 -390.29581 -1.5311915e-08 2.1343653e-07 -1.5495982e-07 -1.0441246e-07 -390.29581 0 253100 -390.29581 -390.29581 -2.8866173e-08 1.3364523e-08 -6.8823845e-08 -3.1139195e-08 -390.29581 0 253140 -390.29581 -390.29581 -2.2877704e-08 -1.7070815e-08 -2.1019535e-08 -3.0542763e-08 -390.29581 0 Loop time of 2.4446 on 1 procs for 1868 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294540344 -390.295810269 -390.295810269 Force two-norm initial, final = 0.354496 4.96623e-11 Force max component initial, final = 0.32506 3.68857e-11 Final line search alpha, max atom move = 1 3.68857e-11 Iterations, force evaluations = 1868 3736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8675 | 1.8675 | 1.8675 | 0.0 | 76.39 Neigh | 0.20683 | 0.20683 | 0.20683 | 0.0 | 8.46 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 4.16 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.02 Modify | 0.0022166 | 0.0022166 | 0.0022166 | 0.0 | 0.09 Other | | 0.2661 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 238 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253140 -390.28253 -390.28253 110.20033 88.79242 22.546609 219.26197 -390.28253 0 253200 -390.28336 -390.28336 30.723679 30.683649 31.854231 29.633156 -390.28336 0 253300 -390.28341 -390.28341 1.8975393 1.2164277 2.2112519 2.2649382 -390.28341 0 253400 -390.28341 -390.28341 3.5146599 2.1649705 4.1132687 4.2657404 -390.28341 0 253500 -390.28341 -390.28341 -2.5453616 -2.5224865 -2.7326305 -2.3809679 -390.28341 0 253600 -390.28341 -390.28341 -0.57950502 -0.31268301 -0.89797403 -0.52785801 -390.28341 0 253700 -390.28341 -390.28341 -0.77916899 -0.50111515 -2.2576636 0.42127181 -390.28341 0 253800 -390.28342 -390.28342 0.15969459 0.19892618 0.2634381 0.016719504 -390.28342 0 253873 -390.28342 -390.28342 -0.011826179 -0.052432712 0.047815207 -0.030861032 -390.28342 0 Loop time of 0.647468 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282529909 -390.283415012 -390.283415012 Force two-norm initial, final = 0.301661 9.91922e-05 Force max component initial, final = 0.264867 6.3348e-05 Final line search alpha, max atom move = 1 6.3348e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48122 | 0.48122 | 0.48122 | 0.0 | 74.32 Neigh | 0.074504 | 0.074504 | 0.074504 | 0.0 | 11.51 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 3.77 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.13 Other | | 0.06636 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 184 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253873 -390.27342 -390.27342 95.143169 111.78673 1.1886928 172.45408 -390.27342 0 253900 -390.27389 -390.27389 17.504174 17.610195 16.265856 18.636473 -390.27389 0 254000 -390.27394 -390.27394 -2.3056559 -2.8789977 -2.2944021 -1.7435679 -390.27394 0 254100 -390.27395 -390.27395 -4.7576133 -6.0166691 -4.6713667 -3.5848041 -390.27395 0 254200 -390.27395 -390.27395 0.10617835 0.15315839 -0.068332481 0.23370913 -390.27395 0 254300 -390.27395 -390.27395 -0.048133481 -0.043600929 0.21426314 -0.31506265 -390.27395 0 254400 -390.27395 -390.27395 0.0060865685 0.009026736 0.011973728 -0.0027407588 -390.27395 0 254500 -390.27395 -390.27395 -0.0030020767 -0.0031954294 -0.0033888164 -0.0024219844 -390.27395 0 254600 -390.27395 -390.27395 0.0046911398 0.010141093 0.0026526964 0.0012796303 -390.27395 0 254638 -390.27395 -390.27395 0.0031556981 0.0040825341 0.0089460635 -0.0035615034 -390.27395 0 Loop time of 1.10655 on 1 procs for 765 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273421068 -390.273947562 -390.273947562 Force two-norm initial, final = 0.258463 1.31754e-05 Force max component initial, final = 0.208364 1.08113e-05 Final line search alpha, max atom move = 1 1.08113e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90785 | 0.90785 | 0.90785 | 0.0 | 82.04 Neigh | 0.066799 | 0.066799 | 0.066799 | 0.0 | 6.04 Comm | 0.036317 | 0.036317 | 0.036317 | 0.0 | 3.28 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.07 Other | | 0.09463 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254638 -390.26882 -390.26882 76.501734 144.45357 -34.968827 120.02046 -390.26882 0 254700 -390.26908 -390.26908 -17.273173 -13.910531 -32.515303 -5.3936864 -390.26908 0 254800 -390.26909 -390.26909 1.6614565 1.5838354 2.1355436 1.2649905 -390.26909 0 254900 -390.26909 -390.26909 1.7282323 2.719727 0.63236027 1.8326096 -390.26909 0 255000 -390.26909 -390.26909 0.79073043 0.68628623 1.1388736 0.54703149 -390.26909 0 255100 -390.26909 -390.26909 -0.012013864 0.010972227 -0.028601855 -0.018411963 -390.26909 0 255200 -390.26909 -390.26909 -0.034366729 0.12830013 -0.14284321 -0.088557107 -390.26909 0 255300 -390.26909 -390.26909 -0.03398442 -0.098516041 0.016708238 -0.020145458 -390.26909 0 255400 -390.26909 -390.26909 0.011265675 0.0089901707 0.012528087 0.012278767 -390.26909 0 255407 -390.26909 -390.26909 -0.0054913792 -0.020052793 -0.013049482 0.016628137 -390.26909 0 Loop time of 0.565458 on 1 procs for 769 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268823773 -390.269092549 -390.269092549 Force two-norm initial, final = 0.235949 3.67817e-05 Force max component initial, final = 0.17456 2.42318e-05 Final line search alpha, max atom move = 1 2.42318e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42871 | 0.42871 | 0.42871 | 0.0 | 75.82 Neigh | 0.046597 | 0.046597 | 0.046597 | 0.0 | 8.24 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 3.22 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.14 Other | | 0.07103 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255407 -390.26827 -390.26827 22.83878 40.551992 -19.554533 47.518881 -390.26827 0 255500 -390.26832 -390.26832 0.7012412 -1.258879 5.0798289 -1.7172263 -390.26832 0 255600 -390.26832 -390.26832 1.3372507 2.4019032 -0.62163677 2.2314857 -390.26832 0 255700 -390.26832 -390.26832 -0.30250565 -0.40245644 -0.15070821 -0.35435229 -390.26832 0 255800 -390.26832 -390.26832 0.0090727355 0.0087441558 0.17265733 -0.15418328 -390.26832 0 255900 -390.26832 -390.26832 0.02796299 0.085898689 -0.014930936 0.012921217 -390.26832 0 256000 -390.26832 -390.26832 0.00058837678 0.0050666756 -0.0080667279 0.0047651826 -390.26832 0 256100 -390.26832 -390.26832 -0.00042134613 -0.0012991012 9.9095527e-06 2.515326e-05 -390.26832 0 256200 -390.26832 -390.26832 -1.2777101e-05 -6.3637711e-05 4.6171704e-05 -2.0865296e-05 -390.26832 0 256300 -390.26832 -390.26832 -2.3042859e-07 2.3455915e-07 -1.3486413e-06 4.227964e-07 -390.26832 0 256400 -390.26832 -390.26832 2.6385456e-09 -3.5495135e-08 2.0599327e-09 4.1350839e-08 -390.26832 0 256480 -390.26832 -390.26832 2.9439147e-09 1.5065213e-09 2.088203e-09 5.2370196e-09 -390.26832 0 Loop time of 1.06233 on 1 procs for 1073 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26827482 -390.268318925 -390.268318925 Force two-norm initial, final = 0.0815939 8.45806e-12 Force max component initial, final = 0.0574289 6.32919e-12 Final line search alpha, max atom move = 1 6.32919e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83816 | 0.83816 | 0.83816 | 0.0 | 78.90 Neigh | 0.021314 | 0.021314 | 0.021314 | 0.0 | 2.01 Comm | 0.036928 | 0.036928 | 0.036928 | 0.0 | 3.48 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.09 Other | | 0.1648 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256480 -390.26828 -390.26828 -3.6198203 7.7419498 -7.6040314 -10.997379 -390.26828 0 256500 -390.26828 -390.26828 0.50105188 2.3631504 -3.2651231 2.4051283 -390.26828 0 256600 -390.26828 -390.26828 -0.08012678 -0.033966705 -0.13785519 -0.068558449 -390.26828 0 256700 -390.26828 -390.26828 -0.0019928979 -0.092385932 0.1308301 -0.044422863 -390.26828 0 256800 -390.26828 -390.26828 -0.0013564061 -0.0057120207 -0.0030879604 0.0047307628 -390.26828 0 256900 -390.26828 -390.26828 7.5237493e-06 -0.00031997404 0.0003646205 -2.2075216e-05 -390.26828 0 257000 -390.26828 -390.26828 -1.7559592e-05 -5.5902288e-05 -3.1327006e-05 3.4550517e-05 -390.26828 0 257100 -390.26828 -390.26828 -2.8667106e-05 -0.00016251654 9.9120264e-05 -2.260504e-05 -390.26828 0 257168 -390.26828 -390.26828 -6.0779141e-05 -5.3048538e-05 -3.588486e-05 -9.3404024e-05 -390.26828 0 Loop time of 0.573383 on 1 procs for 688 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268276254 -390.268277533 -390.268277533 Force two-norm initial, final = 0.0190406 1.37737e-07 Force max component initial, final = 0.0132913 1.12887e-07 Final line search alpha, max atom move = 1 1.12887e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49666 | 0.49666 | 0.49666 | 0.0 | 86.62 Neigh | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.31 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 2.49 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.12 Other | | 0.05984 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257168 -390.26933 -390.26933 -39.289316 -61.046346 6.1833157 -63.004918 -390.26933 0 257200 -390.26939 -390.26939 -7.6809948 -3.8502106 -15.14638 -4.0463938 -390.26939 0 257300 -390.2694 -390.2694 0.29701549 -0.77914864 2.2959741 -0.62577898 -390.2694 0 257400 -390.2694 -390.2694 0.39676757 0.49907187 0.28283211 0.40839873 -390.2694 0 257500 -390.2694 -390.2694 1.4644616 1.3722196 1.9243694 1.0967959 -390.2694 0 257600 -390.2694 -390.2694 -0.23040277 -0.68442954 -0.17164873 0.16486997 -390.2694 0 257700 -390.2694 -390.2694 0.062314192 -0.0030031864 0.13452717 0.055418593 -390.2694 0 257800 -390.2694 -390.2694 0.019836058 -0.00064464627 0.096195718 -0.036042897 -390.2694 0 257900 -390.2694 -390.2694 -0.0041920329 -0.00073412752 -0.0080032576 -0.0038387137 -390.2694 0 257960 -390.2694 -390.2694 -0.0015713126 0.00018281873 -0.0042863856 -0.00061037081 -390.2694 0 Loop time of 0.526598 on 1 procs for 792 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269332826 -390.269404431 -390.269404431 Force two-norm initial, final = 0.109359 8.82253e-06 Force max component initial, final = 0.0761466 5.18e-06 Final line search alpha, max atom move = 1 5.18e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44503 | 0.44503 | 0.44503 | 0.0 | 84.51 Neigh | 0.0035849 | 0.0035849 | 0.0035849 | 0.0 | 0.68 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 3.34 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.14 Other | | 0.05949 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257960 -390.27509 -390.27509 -69.325097 -115.98236 21.44624 -113.43917 -390.27509 0 258000 -390.27533 -390.27533 0.51583462 7.8831295 -5.8693804 -0.46624528 -390.27533 0 258100 -390.27535 -390.27535 -2.6976279 3.9209408 -10.200902 -1.8129227 -390.27535 0 258200 -390.27535 -390.27535 -0.032649373 -0.30353976 0.25457501 -0.048983375 -390.27535 0 258300 -390.27535 -390.27535 0.039146753 0.37633565 -0.40260266 0.14370728 -390.27535 0 258400 -390.27535 -390.27535 -0.064255834 0.13619921 -0.16049486 -0.16847186 -390.27535 0 258500 -390.27535 -390.27535 -0.11666358 -0.16043519 -0.14145993 -0.048095632 -390.27535 0 258600 -390.27535 -390.27535 -0.0025996816 -0.0035123921 -0.0031528586 -0.001133794 -390.27535 0 258700 -390.27535 -390.27535 0.0043454893 0.0030087156 0.0085060643 0.0015216879 -390.27535 0 258763 -390.27535 -390.27535 -0.00056450291 -0.00070193547 -0.00052534517 -0.00046622808 -390.27535 0 Loop time of 0.60739 on 1 procs for 803 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275086639 -390.275354609 -390.275354609 Force two-norm initial, final = 0.203445 1.20425e-06 Force max component initial, final = 0.140167 8.48285e-07 Final line search alpha, max atom move = 1 8.48285e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51843 | 0.51843 | 0.51843 | 0.0 | 85.35 Neigh | 0.0081608 | 0.0081608 | 0.0081608 | 0.0 | 1.34 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 4.20 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.12 Other | | 0.05445 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258763 -390.28504 -390.28504 -103.08483 -98.68731 -38.218583 -172.3486 -390.28504 0 258800 -390.28559 -390.28559 5.3751613 37.227082 -18.733509 -2.3680893 -390.28559 0 258900 -390.28563 -390.28563 -4.6795209 -7.5613814 -3.6506248 -2.8265565 -390.28563 0 259000 -390.28564 -390.28564 -1.6696777 -3.9409161 -0.5566866 -0.51143024 -390.28564 0 259100 -390.28564 -390.28564 0.071566252 0.049771595 0.094922211 0.07000495 -390.28564 0 259200 -390.28564 -390.28564 0.038454441 -0.28130117 0.26132802 0.13533647 -390.28564 0 259300 -390.28564 -390.28564 0.0032051695 0.0028700274 0.010220292 -0.0034748111 -390.28564 0 259400 -390.28564 -390.28564 0.0041249502 0.0056326386 0.0039826134 0.0027595986 -390.28564 0 259500 -390.28564 -390.28564 0.0049423435 0.0072448434 0.0050295457 0.0025526414 -390.28564 0 259600 -390.28564 -390.28564 -0.00035154596 -0.0017890485 0.0006049363 0.00012947429 -390.28564 0 259700 -390.28564 -390.28564 -0.00071981154 -0.00063160707 -0.00086658906 -0.00066123848 -390.28564 0 259800 -390.28564 -390.28564 -1.2491661e-05 3.8550905e-05 -2.8704935e-05 -4.7320953e-05 -390.28564 0 259900 -390.28564 -390.28564 -6.0059734e-06 -9.3427365e-06 -4.420571e-06 -4.2546127e-06 -390.28564 0 260000 -390.28564 -390.28564 2.9190218e-09 -6.492314e-09 2.3505691e-09 1.289881e-08 -390.28564 0 260100 -390.28564 -390.28564 2.6114198e-08 3.5769584e-08 2.5214424e-08 1.7358587e-08 -390.28564 0 260173 -390.28564 -390.28564 3.9560641e-10 -8.9487758e-10 1.3405191e-09 7.4117772e-10 -390.28564 0 Loop time of 1.08152 on 1 procs for 1410 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285036508 -390.285641875 -390.285641875 Force two-norm initial, final = 0.255108 2.92455e-12 Force max component initial, final = 0.208263 1.61954e-12 Final line search alpha, max atom move = 1 1.61954e-12 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86354 | 0.86354 | 0.86354 | 0.0 | 79.84 Neigh | 0.029529 | 0.029529 | 0.029529 | 0.0 | 2.73 Comm | 0.039302 | 0.039302 | 0.039302 | 0.0 | 3.63 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.12 Other | | 0.1476 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260173 -390.29794 -390.29794 -105.81467 -68.029132 -41.864921 -207.54996 -390.29794 0 260200 -390.29872 -390.29872 20.145215 65.061503 -3.8762187 -0.74963894 -390.29872 0 260300 -390.29881 -390.29881 8.3162551 -1.7443544 15.698072 10.995047 -390.29881 0 260400 -390.29883 -390.29883 0.88147389 2.9457311 0.077769894 -0.37907927 -390.29883 0 260500 -390.29883 -390.29883 -2.4965547 -5.2583331 -1.7553099 -0.47602093 -390.29883 0 260600 -390.29884 -390.29884 1.1602965 4.1650669 -0.70680684 0.022629405 -390.29884 0 260700 -390.29884 -390.29884 1.2607442 0.50896578 1.7642838 1.5089832 -390.29884 0 260800 -390.29884 -390.29884 -0.3640187 -0.21256331 -0.62506296 -0.25442984 -390.29884 0 260900 -390.29884 -390.29884 -0.019256427 0.044839979 -0.12555583 0.022946575 -390.29884 0 261000 -390.29884 -390.29884 -0.050061825 -0.050888073 -0.041896721 -0.057400681 -390.29884 0 261053 -390.29884 -390.29884 0.012336987 0.027673291 -8.3612859e-05 0.0094212819 -390.29884 0 Loop time of 0.607517 on 1 procs for 880 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.297935337 -390.298836279 -390.298836279 Force two-norm initial, final = 0.283513 4.43281e-05 Force max component initial, final = 0.250756 3.34276e-05 Final line search alpha, max atom move = 1 3.34276e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4956 | 0.4956 | 0.4956 | 0.0 | 81.58 Neigh | 0.026878 | 0.026878 | 0.026878 | 0.0 | 4.42 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 3.43 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.14 Other | | 0.0632 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261053 -390.31322 -390.31322 -97.258059 -36.268124 -32.965845 -222.54021 -390.31322 0 261100 -390.31432 -390.31432 -2.7813345 -49.143162 27.433741 13.365418 -390.31432 0 261200 -390.3144 -390.3144 -6.3876791 -18.606883 -0.70480452 0.14865044 -390.3144 0 261300 -390.31441 -390.31441 -4.52888 0.35014141 -6.4885424 -7.4482391 -390.31441 0 261400 -390.31442 -390.31442 -3.6566528 -4.0346066 -1.1448363 -5.7905155 -390.31442 0 261500 -390.31442 -390.31442 -0.31603519 -0.65514376 -0.27864398 -0.01431782 -390.31442 0 261600 -390.31442 -390.31442 -0.023269549 -0.053580223 0.027870757 -0.04409918 -390.31442 0 261700 -390.31442 -390.31442 -0.060915258 -0.070392088 -0.038162537 -0.07419115 -390.31442 0 261800 -390.31442 -390.31442 0.00010736304 -0.00060659356 0.0013665363 -0.0004378536 -390.31442 0 261900 -390.31442 -390.31442 1.8856468e-05 -3.9755027e-05 2.2677692e-05 7.3646739e-05 -390.31442 0 261976 -390.31442 -390.31442 4.5213058e-05 7.240384e-05 4.0810278e-05 2.2425057e-05 -390.31442 0 Loop time of 0.718537 on 1 procs for 923 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313222635 -390.314417934 -390.314417934 Force two-norm initial, final = 0.293806 1.10541e-07 Force max component initial, final = 0.26881 8.74375e-08 Final line search alpha, max atom move = 1 8.74375e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60358 | 0.60358 | 0.60358 | 0.0 | 84.00 Neigh | 0.031675 | 0.031675 | 0.031675 | 0.0 | 4.41 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 2.92 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.12 Other | | 0.06131 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261976 -390.33036 -390.33036 -98.409886 -20.931778 -36.225925 -238.07195 -390.33036 0 262000 -390.33166 -390.33166 -6.3099702 -4.2802462 -23.302021 8.6523561 -390.33166 0 262100 -390.33178 -390.33178 6.8204732 -1.1758621 3.7526918 17.88459 -390.33178 0 262200 -390.33179 -390.33179 -0.90126502 0.23610397 -1.2497887 -1.6901103 -390.33179 0 262300 -390.33179 -390.33179 -1.0043098 -0.4106039 -1.3217696 -1.2805558 -390.33179 0 262400 -390.3318 -390.3318 -0.095509106 -0.028936928 -0.43874322 0.18115283 -390.3318 0 262500 -390.3318 -390.3318 -0.99296612 -4.0976814 -1.0367085 2.1554916 -390.3318 0 262600 -390.3318 -390.3318 -0.25469715 -0.31998054 -0.17829878 -0.26581212 -390.3318 0 262700 -390.3318 -390.3318 -0.04169547 -0.031453826 -0.043425272 -0.050207312 -390.3318 0 262800 -390.3318 -390.3318 -0.00095986079 -0.0065873351 0.0016106582 0.0020970945 -390.3318 0 262900 -390.3318 -390.3318 -0.0026547271 -0.0053332592 -0.0069307857 0.0042998634 -390.3318 0 263000 -390.3318 -390.3318 -0.0062165907 -0.0041716481 -0.0056840125 -0.0087941115 -390.3318 0 263100 -390.3318 -390.3318 0.003536519 0.0061075869 0.0015962384 0.0029057316 -390.3318 0 263200 -390.3318 -390.3318 0.00053067301 0.00071810889 0.00096925359 -9.5343451e-05 -390.3318 0 263300 -390.3318 -390.3318 0.00036055125 0.0017376474 0.00094130268 -0.0015972963 -390.3318 0 263400 -390.3318 -390.3318 0.002119862 0.0024754278 0.001442045 0.0024421132 -390.3318 0 263500 -390.3318 -390.3318 4.5107866e-05 5.9296259e-05 4.9427725e-05 2.6599613e-05 -390.3318 0 263600 -390.3318 -390.3318 -1.701645e-07 -8.3459671e-07 3.7955631e-07 -5.5453092e-08 -390.3318 0 263700 -390.3318 -390.3318 -2.1246179e-07 -1.9360912e-07 -1.2944216e-07 -3.143341e-07 -390.3318 0 263773 -390.3318 -390.3318 -1.77831e-08 -1.9464499e-08 -7.033419e-09 -2.6851383e-08 -390.3318 0 Loop time of 1.83701 on 1 procs for 1797 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330358131 -390.331795809 -390.331795809 Force two-norm initial, final = 0.313364 4.24815e-11 Force max component initial, final = 0.287509 3.24296e-11 Final line search alpha, max atom move = 1 3.24296e-11 Iterations, force evaluations = 1797 3594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5528 | 1.5528 | 1.5528 | 0.0 | 84.53 Neigh | 0.047443 | 0.047443 | 0.047443 | 0.0 | 2.58 Comm | 0.061182 | 0.061182 | 0.061182 | 0.0 | 3.33 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.02 Modify | 0.017824 | 0.017824 | 0.017824 | 0.0 | 0.97 Other | | 0.1574 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263773 -390.34866 -390.34866 -98.244976 -5.9620871 -32.041688 -256.73115 -390.34866 0 263800 -390.35033 -390.35033 20.877707 35.88267 30.618402 -3.8679524 -390.35033 0 263900 -390.3505 -390.3505 -6.8549255 -13.786542 -13.245516 6.4672813 -390.3505 0 264000 -390.35052 -390.35052 0.40852189 -1.1899248 1.6344582 0.78103218 -390.35052 0 264100 -390.35052 -390.35052 0.70630925 0.77867124 0.25566078 1.0845957 -390.35052 0 264200 -390.35052 -390.35052 0.050187732 0.36151342 -0.24963168 0.038681455 -390.35052 0 264300 -390.35052 -390.35052 0.026768725 0.050258172 0.073869688 -0.043821686 -390.35052 0 264400 -390.35052 -390.35052 -0.0035972342 -0.0023264175 -0.0060019285 -0.0024633564 -390.35052 0 264500 -390.35052 -390.35052 0.010300836 0.0026816717 0.018838608 0.0093822283 -390.35052 0 264565 -390.35052 -390.35052 -0.0043325537 -0.0068599734 -0.0090591062 0.0029214185 -390.35052 0 Loop time of 0.811703 on 1 procs for 792 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348657714 -390.350522705 -390.350522705 Force two-norm initial, final = 0.337063 1.43686e-05 Force max component initial, final = 0.309981 1.09354e-05 Final line search alpha, max atom move = 1 1.09354e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67556 | 0.67556 | 0.67556 | 0.0 | 83.23 Neigh | 0.034654 | 0.034654 | 0.034654 | 0.0 | 4.27 Comm | 0.036803 | 0.036803 | 0.036803 | 0.0 | 4.53 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.10 Other | | 0.06373 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264565 -390.36948 -390.36948 -260.91167 -152.07362 -127.98231 -502.67908 -390.36948 0 264600 -390.37367 -390.37367 -20.090309 -9.6138985 -38.566506 -12.090523 -390.37367 0 264700 -390.37405 -390.37405 10.159549 28.176857 -7.2194765 9.5212675 -390.37405 0 264800 -390.3741 -390.3741 3.0713362 2.8569401 2.6045997 3.7524687 -390.3741 0 264900 -390.37411 -390.37411 0.14905579 0.21602101 0.10798548 0.12316089 -390.37411 0 265000 -390.37411 -390.37411 -0.061509146 -0.58151938 0.62973331 -0.23274137 -390.37411 0 265100 -390.37411 -390.37411 0.63013629 1.0354139 0.71405335 0.14094159 -390.37411 0 265200 -390.37411 -390.37411 -0.051892396 -0.033373084 -0.036199983 -0.08610412 -390.37411 0 265300 -390.37411 -390.37411 0.0086069985 0.030935362 -0.012166663 0.007052296 -390.37411 0 265400 -390.37411 -390.37411 0.0022220499 -0.0045743309 0.0067569236 0.004483557 -390.37411 0 265475 -390.37411 -390.37411 -0.024120748 -0.023266817 -0.014870177 -0.034225248 -390.37411 0 Loop time of 0.894888 on 1 procs for 910 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369476773 -390.374107143 -390.374107143 Force two-norm initial, final = 0.673293 5.4749e-05 Force max component initial, final = 0.606796 4.13188e-05 Final line search alpha, max atom move = 1 4.13188e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68827 | 0.68827 | 0.68827 | 0.0 | 76.91 Neigh | 0.063726 | 0.063726 | 0.063726 | 0.0 | 7.12 Comm | 0.040887 | 0.040887 | 0.040887 | 0.0 | 4.57 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.11 Other | | 0.1008 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265475 -390.4022 -390.4022 -324.63426 -161.0835 -112.51325 -700.30604 -390.4022 0 265500 -390.40818 -390.40818 10.308004 24.848772 140.16119 -134.08595 -390.40818 0 265600 -390.40896 -390.40896 -8.5604774 -10.109539 8.618668 -24.190561 -390.40896 0 265700 -390.40905 -390.40905 11.631532 3.7411124 17.933024 13.22046 -390.40905 0 265800 -390.40906 -390.40906 0.067912253 0.26133667 0.2758786 -0.3334785 -390.40906 0 265900 -390.40906 -390.40906 0.0062320798 -0.78856297 1.1315005 -0.32424129 -390.40906 0 266000 -390.40906 -390.40906 0.061719331 -0.024571241 0.020094287 0.18963495 -390.40906 0 266100 -390.40906 -390.40906 -0.55711863 -0.48488867 -0.42527149 -0.76119574 -390.40906 0 266200 -390.40906 -390.40906 -0.04698454 -0.10177114 -0.050412482 0.01123 -390.40906 0 266300 -390.40906 -390.40906 0.0013959273 0.0029900791 -0.00013181902 0.001329522 -390.40906 0 266400 -390.40906 -390.40906 -0.0064889957 -0.0056850009 -0.0076628123 -0.0061191738 -390.40906 0 266500 -390.40906 -390.40906 0.00026071803 0.00040243772 0.00023475179 0.00014496458 -390.40906 0 266600 -390.40906 -390.40906 1.6573666e-07 7.074897e-06 -5.5217729e-06 -1.055914e-06 -390.40906 0 266700 -390.40906 -390.40906 4.8403845e-08 4.2431018e-08 6.1920404e-08 4.0860113e-08 -390.40906 0 266715 -390.40906 -390.40906 9.261759e-08 1.0048528e-07 7.4199624e-08 1.0316786e-07 -390.40906 0 Loop time of 1.05577 on 1 procs for 1240 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.402202054 -390.409057511 -390.409057511 Force two-norm initial, final = 0.899493 1.9592e-10 Force max component initial, final = 0.844895 1.24497e-10 Final line search alpha, max atom move = 1 1.24497e-10 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79311 | 0.79311 | 0.79311 | 0.0 | 75.12 Neigh | 0.14004 | 0.14004 | 0.14004 | 0.0 | 13.26 Comm | 0.031355 | 0.031355 | 0.031355 | 0.0 | 2.97 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.11 Other | | 0.08987 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 171 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266715 -390.44528 -390.44528 -300.07754 -122.12742 -90.229526 -687.87567 -390.44528 0 266800 -390.45152 -390.45152 4.8422378 13.437395 3.3162222 -2.2269042 -390.45152 0 266900 -390.45159 -390.45159 -2.1415466 -1.5504587 -3.3480192 -1.5261619 -390.45159 0 267000 -390.45159 -390.45159 -1.6835665 -1.9918598 -4.4621403 1.4033007 -390.45159 0 267100 -390.45159 -390.45159 0.14557639 0.10739824 0.13096309 0.19836785 -390.45159 0 267200 -390.45159 -390.45159 0.079554697 0.14593786 0.07975715 0.012969083 -390.45159 0 267300 -390.45159 -390.45159 0.010888702 -0.0043447285 -0.022270154 0.059280988 -390.45159 0 267400 -390.45159 -390.45159 0.043544056 0.050685333 0.055453604 0.024493232 -390.45159 0 267500 -390.45159 -390.45159 0.0028174843 0.0044565488 0.00092906598 0.003066838 -390.45159 0 267543 -390.45159 -390.45159 -0.0026412772 -0.0031780451 -0.0026071709 -0.0021386157 -390.45159 0 Loop time of 0.943737 on 1 procs for 828 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445283245 -390.451593533 -390.451593533 Force two-norm initial, final = 0.873221 6.48758e-06 Force max component initial, final = 0.829362 3.82886e-06 Final line search alpha, max atom move = 1 3.82886e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7692 | 0.7692 | 0.7692 | 0.0 | 81.51 Neigh | 0.046972 | 0.046972 | 0.046972 | 0.0 | 4.98 Comm | 0.037017 | 0.037017 | 0.037017 | 0.0 | 3.92 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.09 Other | | 0.08956 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267543 -390.49097 -390.49097 -314.70097 -156.46737 -106.53429 -681.10125 -390.49097 0 267600 -390.49728 -390.49728 13.446559 -35.741712 48.815932 27.265457 -390.49728 0 267700 -390.49747 -390.49747 1.3935993 0.33963418 2.1217056 1.7194581 -390.49747 0 267800 -390.49747 -390.49747 0.83042948 0.66452705 1.8215606 0.0052008083 -390.49747 0 267900 -390.49747 -390.49747 -0.14649466 -0.064026497 -0.15236958 -0.22308792 -390.49747 0 267933 -390.49747 -390.49747 0.00528056 0.036438892 -0.044273562 0.02367635 -390.49747 0 Loop time of 0.289366 on 1 procs for 390 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49096642 -390.497473726 -390.497473726 Force two-norm initial, final = 0.876708 8.07626e-05 Force max component initial, final = 0.820796 5.33215e-05 Final line search alpha, max atom move = 1 5.33215e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20859 | 0.20859 | 0.20859 | 0.0 | 72.09 Neigh | 0.041361 | 0.041361 | 0.041361 | 0.0 | 14.29 Comm | 0.011523 | 0.011523 | 0.011523 | 0.0 | 3.98 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.12 Other | | 0.02746 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267933 -390.53813 -390.53813 -289.47464 -162.85623 -101.11741 -604.45027 -390.53813 0 268000 -390.543 -390.543 14.99818 16.945989 12.66997 15.378583 -390.543 0 268100 -390.54317 -390.54317 -13.399837 -14.823563 -16.231584 -9.1443631 -390.54317 0 268200 -390.54318 -390.54318 -0.29552923 -0.051957709 -0.65972374 -0.17490624 -390.54318 0 268300 -390.54318 -390.54318 0.41390127 -0.44460217 2.8225171 -1.1362111 -390.54318 0 268400 -390.54318 -390.54318 0.015103354 0.011579765 0.014697139 0.019033158 -390.54318 0 268500 -390.54318 -390.54318 -0.04270109 0.0065359954 -0.041000621 -0.093638646 -390.54318 0 268600 -390.54318 -390.54318 -0.020386795 -0.053775083 0.0047424461 -0.012127749 -390.54318 0 268700 -390.54318 -390.54318 0.053485028 0.017972329 0.077259637 0.065223116 -390.54318 0 268800 -390.54318 -390.54318 0.013898591 0.0065715109 0.032885007 0.002239256 -390.54318 0 268900 -390.54318 -390.54318 0.012212903 -0.004122403 0.037860667 0.002900443 -390.54318 0 268991 -390.54318 -390.54318 0.068037804 0.077818956 0.084098983 0.042195475 -390.54318 0 Loop time of 1.21833 on 1 procs for 1058 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538126513 -390.543182099 -390.543182099 Force two-norm initial, final = 0.78726 0.000147284 Force max component initial, final = 0.72803 0.000101242 Final line search alpha, max atom move = 1 0.000101242 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96755 | 0.96755 | 0.96755 | 0.0 | 79.42 Neigh | 0.047381 | 0.047381 | 0.047381 | 0.0 | 3.89 Comm | 0.038815 | 0.038815 | 0.038815 | 0.0 | 3.19 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.08 Other | | 0.1634 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268991 -390.57777 -390.57777 -219.92756 -135.65242 -63.994912 -460.13535 -390.57777 0 269000 -390.57934 -390.57934 31.04526 56.850223 41.362088 -5.0765297 -390.57934 0 269100 -390.58076 -390.58076 1.1396526 1.8588577 -0.071113512 1.6312135 -390.58076 0 269200 -390.58079 -390.58079 7.6815836 7.3987614 8.7086282 6.9373612 -390.58079 0 269300 -390.58079 -390.58079 -0.23392138 0.14583778 -0.12385311 -0.7237488 -390.58079 0 269400 -390.58079 -390.58079 0.61639667 0.84485443 0.57165885 0.43267674 -390.58079 0 269500 -390.58079 -390.58079 0.045898338 -0.034239848 0.066982546 0.10495232 -390.58079 0 269600 -390.58079 -390.58079 0.014921649 0.00014026324 0.045781967 -0.0011572829 -390.58079 0 269700 -390.58079 -390.58079 0.0022774475 0.0026003359 0.00016866563 0.0040633409 -390.58079 0 269800 -390.58079 -390.58079 -0.0002898451 -0.002938414 -0.0023350898 0.0044039685 -390.58079 0 269900 -390.58079 -390.58079 -0.00016200823 -0.00019841076 -0.0001741562 -0.00011345774 -390.58079 0 270000 -390.58079 -390.58079 -4.1167891e-06 2.6712085e-05 -2.2827417e-05 -1.6235035e-05 -390.58079 0 Loop time of 1.00958 on 1 procs for 1009 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.57776537 -390.580789743 -390.580789743 Force two-norm initial, final = 0.601096 5.72748e-08 Force max component initial, final = 0.553975 3.21468e-08 Final line search alpha, max atom move = 1 3.21468e-08 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75621 | 0.75621 | 0.75621 | 0.0 | 74.90 Neigh | 0.095532 | 0.095532 | 0.095532 | 0.0 | 9.46 Comm | 0.039415 | 0.039415 | 0.039415 | 0.0 | 3.90 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.10 Other | | 0.1172 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270000 -390.60257 -390.60257 -135.36131 -111.34122 -19.943219 -274.7995 -390.60257 0 270100 -390.60367 -390.60367 -11.932717 -12.721879 -11.040256 -12.036016 -390.60367 0 270200 -390.60368 -390.60368 -0.1510812 -0.20275691 0.21528824 -0.46577493 -390.60368 0 270300 -390.60368 -390.60368 -0.84113354 -1.3456622 -1.0118727 -0.16586572 -390.60368 0 270400 -390.60368 -390.60368 -0.098269455 -0.090853477 -0.073063718 -0.13089117 -390.60368 0 270500 -390.60368 -390.60368 -0.016184477 -0.037547419 0.011845916 -0.022851927 -390.60368 0 270600 -390.60368 -390.60368 -0.0082073191 -0.010349293 -0.011085907 -0.0031867574 -390.60368 0 270644 -390.60368 -390.60368 -0.010392242 -0.010652303 -0.0047837289 -0.015740694 -390.60368 0 Loop time of 0.734978 on 1 procs for 644 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.602569392 -390.603677985 -390.603677985 Force two-norm initial, final = 0.368587 2.87409e-05 Force max component initial, final = 0.330739 1.89463e-05 Final line search alpha, max atom move = 1 1.89463e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56333 | 0.56333 | 0.56333 | 0.0 | 76.65 Neigh | 0.055475 | 0.055475 | 0.055475 | 0.0 | 7.55 Comm | 0.021403 | 0.021403 | 0.021403 | 0.0 | 2.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.09 Other | | 0.09401 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270644 -390.60892 -390.60892 -46.623313 -86.673416 15.924952 -69.121476 -390.60892 0 270700 -390.60898 -390.60898 -7.0778983 -4.8973894 -8.9949774 -7.341328 -390.60898 0 270800 -390.60899 -390.60899 3.8145317 1.869238 3.3051679 6.269189 -390.60899 0 270900 -390.60899 -390.60899 0.096171301 0.14470572 -0.011825294 0.15563347 -390.60899 0 271000 -390.60899 -390.60899 -0.14279883 -0.15096559 -0.14366912 -0.13376178 -390.60899 0 271100 -390.60899 -390.60899 0.0095266455 0.014155754 0.0045503773 0.0098738049 -390.60899 0 271200 -390.60899 -390.60899 0.0022605119 0.0017675963 0.0024761665 0.0025377729 -390.60899 0 271290 -390.60899 -390.60899 0.0032221761 0.00031161998 0.002813293 0.0065416153 -390.60899 0 Loop time of 0.442529 on 1 procs for 646 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.608921958 -390.608987788 -390.608987788 Force two-norm initial, final = 0.136268 1.70195e-05 Force max component initial, final = 0.104293 7.87132e-06 Final line search alpha, max atom move = 1 7.87132e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36628 | 0.36628 | 0.36628 | 0.0 | 82.77 Neigh | 0.0098636 | 0.0098636 | 0.0098636 | 0.0 | 2.23 Comm | 0.015699 | 0.015699 | 0.015699 | 0.0 | 3.55 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.15 Other | | 0.04988 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271290 -390.59806 -390.59806 37.852363 -52.822726 44.10321 122.27661 -390.59806 0 271300 -390.59823 -390.59823 22.609075 25.797841 23.330282 18.699103 -390.59823 0 271400 -390.59829 -390.59829 4.836802 2.9650386 6.2917321 5.2536353 -390.59829 0 271500 -390.5983 -390.5983 1.0520573 1.216915 1.0609325 0.87832446 -390.5983 0 271600 -390.5983 -390.5983 0.056281239 0.25168725 0.14259519 -0.22543872 -390.5983 0 271700 -390.5983 -390.5983 -0.01360959 0.086438908 -0.073870772 -0.053396905 -390.5983 0 271800 -390.5983 -390.5983 0.0090439418 0.0077495641 0.010639781 0.0087424807 -390.5983 0 271900 -390.5983 -390.5983 0.01277076 0.012346188 0.0071053905 0.018860701 -390.5983 0 272000 -390.5983 -390.5983 -0.016138698 -0.014359987 -0.015982418 -0.018073689 -390.5983 0 272100 -390.5983 -390.5983 -2.3122867e-06 2.6665385e-05 -6.8787959e-05 3.5185714e-05 -390.5983 0 272200 -390.5983 -390.5983 -2.4824957e-06 -6.0625756e-06 3.4035077e-06 -4.7884193e-06 -390.5983 0 272300 -390.5983 -390.5983 1.3412674e-09 5.477853e-11 4.9506171e-09 -9.8159343e-10 -390.5983 0 272347 -390.5983 -390.5983 1.7569364e-09 -8.3996462e-10 3.5693279e-09 2.5414459e-09 -390.5983 0 Loop time of 1.29293 on 1 procs for 1057 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.598055648 -390.598295452 -390.598295452 Force two-norm initial, final = 0.174587 1.36211e-11 Force max component initial, final = 0.147123 4.29471e-12 Final line search alpha, max atom move = 1 4.29471e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 84.54 Neigh | 0.025613 | 0.025613 | 0.025613 | 0.0 | 1.98 Comm | 0.025936 | 0.025936 | 0.025936 | 0.0 | 2.01 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.08 Other | | 0.1471 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272347 -390.57236 -390.57236 143.32992 42.864336 71.913393 315.21204 -390.57236 0 272400 -390.57357 -390.57357 -4.9516945 -2.8941562 -6.2565136 -5.7044136 -390.57357 0 272500 -390.57363 -390.57363 -1.3590498 -2.2175108 -1.426964 -0.43267475 -390.57363 0 272600 -390.57364 -390.57364 0.0083433397 -0.17263263 0.022486569 0.17517609 -390.57364 0 272700 -390.57364 -390.57364 0.16026178 0.23660411 0.053262254 0.19091897 -390.57364 0 272800 -390.57364 -390.57364 -0.0023784561 -0.0008565728 -0.013567759 0.0072889631 -390.57364 0 272900 -390.57364 -390.57364 -0.00056945326 -0.00056250798 -0.00069715097 -0.00044870082 -390.57364 0 272907 -390.57364 -390.57364 0.00011002656 -0.00018534626 0.0010051804 -0.0004897545 -390.57364 0 Loop time of 0.447359 on 1 procs for 560 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.572357925 -390.573639093 -390.573639093 Force two-norm initial, final = 0.406312 1.36963e-06 Force max component initial, final = 0.379291 1.20982e-06 Final line search alpha, max atom move = 1 1.20982e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34571 | 0.34571 | 0.34571 | 0.0 | 77.28 Neigh | 0.048831 | 0.048831 | 0.048831 | 0.0 | 10.92 Comm | 0.013851 | 0.013851 | 0.013851 | 0.0 | 3.10 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.12 Other | | 0.03832 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272907 -390.54794 -390.54794 121.77299 1.10156 53.456912 310.76051 -390.54794 0 273000 -390.54905 -390.54905 -8.0543318 -1.6439601 -13.647459 -8.8715765 -390.54905 0 273100 -390.54907 -390.54907 -2.0239136 -0.98228778 -3.3325965 -1.7568567 -390.54907 0 273200 -390.54907 -390.54907 -0.062246858 -0.071757968 0.24124515 -0.35622776 -390.54907 0 273300 -390.54907 -390.54907 -0.3240562 -0.22583828 -0.3554582 -0.39087212 -390.54907 0 273400 -390.54907 -390.54907 1.4976612 1.4180861 2.0305159 1.0443815 -390.54907 0 273500 -390.54907 -390.54907 0.026762737 0.031313246 0.025820481 0.023154485 -390.54907 0 273600 -390.54907 -390.54907 -0.00050614776 0.00017442894 -0.0068664065 0.0051735342 -390.54907 0 273612 -390.54907 -390.54907 -0.00010811272 -0.00016337267 -8.8669601e-05 -7.2295905e-05 -390.54907 0 Loop time of 1.01728 on 1 procs for 705 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.547940099 -390.549072825 -390.549072825 Force two-norm initial, final = 0.394178 8.939e-07 Force max component initial, final = 0.37402 2.33783e-07 Final line search alpha, max atom move = 1 2.33783e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83964 | 0.83964 | 0.83964 | 0.0 | 82.54 Neigh | 0.062502 | 0.062502 | 0.062502 | 0.0 | 6.14 Comm | 0.031947 | 0.031947 | 0.031947 | 0.0 | 3.14 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.07 Other | | 0.08237 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273612 -390.51885 -390.51885 162.62733 47.403287 57.325767 383.15294 -390.51885 0 273700 -390.52067 -390.52067 14.032313 0.46473841 -2.699046 44.331248 -390.52067 0 273800 -390.52071 -390.52071 -4.3361533 -8.8927168 -0.27545748 -3.8402854 -390.52071 0 273900 -390.52072 -390.52072 1.6758223 0.50431773 2.6857323 1.8374169 -390.52072 0 274000 -390.52072 -390.52072 0.071824967 0.028189208 0.090088126 0.097197566 -390.52072 0 274100 -390.52072 -390.52072 -0.0033651287 0.031240485 -0.026460792 -0.014875078 -390.52072 0 274200 -390.52072 -390.52072 -0.0079324128 -0.0022429372 -0.018990645 -0.0025636565 -390.52072 0 274300 -390.52072 -390.52072 -0.015629742 -0.022136729 -0.023022964 -0.001729532 -390.52072 0 274400 -390.52072 -390.52072 7.0997044e-05 0.0001476818 3.0473146e-05 3.4836187e-05 -390.52072 0 274500 -390.52072 -390.52072 2.2123675e-05 1.0187447e-05 1.6773149e-05 3.941043e-05 -390.52072 0 274600 -390.52072 -390.52072 5.9433479e-06 6.3018656e-06 1.7570536e-06 9.7711246e-06 -390.52072 0 274609 -390.52072 -390.52072 -2.7726007e-06 -3.1037824e-06 -4.2464998e-06 -9.6752005e-07 -390.52072 0 Loop time of 1.6025 on 1 procs for 997 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.5188508 -390.520717957 -390.520717957 Force two-norm initial, final = 0.487115 6.4909e-09 Force max component initial, final = 0.461217 5.1134e-09 Final line search alpha, max atom move = 1 5.1134e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 80.55 Neigh | 0.060194 | 0.060194 | 0.060194 | 0.0 | 3.76 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 1.76 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.08 Other | | 0.2218 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274609 -390.49109 -390.49109 189.28509 107.64365 60.984631 399.227 -390.49109 0 274700 -390.49306 -390.49306 17.583245 25.60123 7.2761312 19.872373 -390.49306 0 274800 -390.4931 -390.4931 -0.51372988 0.25781327 -1.4154611 -0.38354178 -390.4931 0 274900 -390.4931 -390.4931 -0.66250321 0.43432294 -1.4567836 -0.96504895 -390.4931 0 275000 -390.4931 -390.4931 -0.1197421 -0.11347238 -0.11325568 -0.13249823 -390.4931 0 275100 -390.4931 -390.4931 0.045859225 0.044812199 0.056618028 0.036147447 -390.4931 0 275200 -390.4931 -390.4931 0.017735945 0.050933257 -0.065336476 0.067611054 -390.4931 0 275221 -390.4931 -390.4931 0.012575314 0.0095076239 0.0089855369 0.019232781 -390.4931 0 Loop time of 0.856449 on 1 procs for 612 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491090308 -390.493097822 -390.493097822 Force two-norm initial, final = 0.519947 2.9809e-05 Force max component initial, final = 0.480669 2.31534e-05 Final line search alpha, max atom move = 1 2.31534e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61334 | 0.61334 | 0.61334 | 0.0 | 71.61 Neigh | 0.10518 | 0.10518 | 0.10518 | 0.0 | 12.28 Comm | 0.01746 | 0.01746 | 0.01746 | 0.0 | 2.04 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.08 Other | | 0.1197 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275221 -390.46796 -390.46796 197.59201 169.31922 52.978852 370.47795 -390.46796 0 275300 -390.46984 -390.46984 -3.5573391 0.095722139 -4.1788364 -6.5889031 -390.46984 0 275400 -390.46987 -390.46987 3.4862038 5.9154175 2.3985394 2.1446545 -390.46987 0 275500 -390.46987 -390.46987 0.38657772 0.96036302 0.82200482 -0.62263469 -390.46987 0 275600 -390.46987 -390.46987 -1.426622 -1.1415557 -1.9859802 -1.1523301 -390.46987 0 275700 -390.46987 -390.46987 1.4933905 1.8503413 1.8641662 0.76566406 -390.46987 0 275800 -390.46987 -390.46987 0.0062662477 0.10330281 -0.011267363 -0.073236708 -390.46987 0 275813 -390.46987 -390.46987 -0.0024688041 0.024722976 -0.0086803415 -0.023449047 -390.46987 0 Loop time of 0.400995 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467963377 -390.469871181 -390.469871181 Force two-norm initial, final = 0.509024 5.31839e-05 Force max component initial, final = 0.446177 2.97788e-05 Final line search alpha, max atom move = 1 2.97788e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31274 | 0.31274 | 0.31274 | 0.0 | 77.99 Neigh | 0.032498 | 0.032498 | 0.032498 | 0.0 | 8.10 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 3.65 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.14 Other | | 0.04047 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275813 -390.45219 -390.45219 194.06138 208.81969 45.329291 328.03515 -390.45219 0 275900 -390.45357 -390.45357 5.1459717 7.5352384 -1.1074697 9.0101464 -390.45357 0 276000 -390.45364 -390.45364 6.3347464 16.498299 -3.4623877 5.9683282 -390.45364 0 276100 -390.45364 -390.45364 0.31950873 0.37029084 0.29734304 0.29089229 -390.45364 0 276200 -390.45364 -390.45364 0.6745052 0.4062669 1.0492488 0.56799991 -390.45364 0 276300 -390.45364 -390.45364 -0.20795504 -0.1159364 -0.74133108 0.23340237 -390.45364 0 276400 -390.45364 -390.45364 0.0051185124 -0.0097012459 -0.017067295 0.042124078 -390.45364 0 276500 -390.45364 -390.45364 0.088971657 0.10074693 -0.014223313 0.18039136 -390.45364 0 276600 -390.45364 -390.45364 0.013853082 -0.029851886 -0.0067025776 0.07811371 -390.45364 0 276700 -390.45364 -390.45364 0.01524394 0.010676506 0.017403687 0.017651627 -390.45364 0 276800 -390.45364 -390.45364 0.010307462 0.0089248996 0.014034103 0.0079633838 -390.45364 0 276836 -390.45364 -390.45364 -0.0027521205 -0.00031062887 -0.0037826273 -0.0041631053 -390.45364 0 Loop time of 0.968683 on 1 procs for 1023 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452189325 -390.453643434 -390.453643434 Force two-norm initial, final = 0.482463 7.9406e-06 Force max component initial, final = 0.395185 5.01542e-06 Final line search alpha, max atom move = 1 5.01542e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71961 | 0.71961 | 0.71961 | 0.0 | 74.29 Neigh | 0.076586 | 0.076586 | 0.076586 | 0.0 | 7.91 Comm | 0.036068 | 0.036068 | 0.036068 | 0.0 | 3.72 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.11 Other | | 0.1351 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276836 -390.44167 -390.44167 135.35965 134.21322 19.782736 252.08299 -390.44167 0 276900 -390.44243 -390.44243 -4.8127824 -6.2020486 -1.7643484 -6.4719501 -390.44243 0 277000 -390.44247 -390.44247 -2.2265319 -2.3341457 -1.531583 -2.813867 -390.44247 0 277100 -390.44248 -390.44248 -7.3728387 -7.0347738 -7.9367039 -7.1470385 -390.44248 0 277200 -390.44248 -390.44248 0.37011585 0.36813265 0.40433877 0.33787612 -390.44248 0 277300 -390.44248 -390.44248 -0.13877332 -0.14545436 -0.13956884 -0.13129677 -390.44248 0 277400 -390.44248 -390.44248 -0.043304096 -0.093151819 -0.21179649 0.17503602 -390.44248 0 277500 -390.44248 -390.44248 -0.024218132 -0.015833527 -0.012079582 -0.044741288 -390.44248 0 277600 -390.44248 -390.44248 0.0035638632 0.0056051401 -0.0014977791 0.0065842286 -390.44248 0 277700 -390.44248 -390.44248 -9.9595701e-05 0.00049388429 0.0014902982 -0.0022829696 -390.44248 0 277800 -390.44248 -390.44248 3.9837034e-06 2.7303786e-05 -2.6400496e-06 -1.2712626e-05 -390.44248 0 277900 -390.44248 -390.44248 9.0950535e-07 5.5071788e-07 1.0713653e-06 1.1064329e-06 -390.44248 0 277922 -390.44248 -390.44248 -8.4167625e-08 -4.4844469e-07 2.2068132e-06 -2.0108714e-06 -390.44248 0 Loop time of 0.900865 on 1 procs for 1086 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44167028 -390.442481186 -390.442481186 Force two-norm initial, final = 0.352447 3.65888e-09 Force max component initial, final = 0.303781 2.66037e-09 Final line search alpha, max atom move = 1 2.66037e-09 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72976 | 0.72976 | 0.72976 | 0.0 | 81.01 Neigh | 0.042199 | 0.042199 | 0.042199 | 0.0 | 4.68 Comm | 0.029041 | 0.029041 | 0.029041 | 0.0 | 3.22 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.13 Other | | 0.09852 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277922 -390.43545 -390.43545 110.23676 124.73455 12.795615 193.18012 -390.43545 0 278000 -390.43581 -390.43581 -10.357136 3.7240547 -39.332855 4.5373905 -390.43581 0 278100 -390.43584 -390.43584 -27.889557 -39.817966 -8.8398486 -35.010855 -390.43584 0 278200 -390.43586 -390.43586 1.5137862 -0.25940716 5.0790283 -0.27826263 -390.43586 0 278300 -390.43587 -390.43587 2.0698176 1.3809183 3.2739064 1.5546282 -390.43587 0 278400 -390.43587 -390.43587 0.049716357 0.14385522 -0.30213979 0.30743364 -390.43587 0 278500 -390.43587 -390.43587 0.02634255 -0.0042598978 0.068172277 0.015115272 -390.43587 0 278600 -390.43587 -390.43587 -0.032730228 -0.029688202 0.0097709901 -0.078273472 -390.43587 0 278651 -390.43587 -390.43587 0.031634162 -0.0075372069 0.060531037 0.041908655 -390.43587 0 Loop time of 0.652708 on 1 procs for 729 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435446183 -390.435869006 -390.435869006 Force two-norm initial, final = 0.282024 8.97436e-05 Force max component initial, final = 0.232855 7.29867e-05 Final line search alpha, max atom move = 1 7.29867e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5285 | 0.5285 | 0.5285 | 0.0 | 80.97 Neigh | 0.041144 | 0.041144 | 0.041144 | 0.0 | 6.30 Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 3.18 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.12 Other | | 0.06141 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 105 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278651 -390.43048 -390.43048 38.52199 7.6850491 0.1786244 107.7023 -390.43048 0 278700 -390.43055 -390.43055 7.1056705 5.57567 10.421336 5.3200058 -390.43055 0 278800 -390.43056 -390.43056 -1.7686294 -2.4147203 -0.63208104 -2.2590869 -390.43056 0 278900 -390.43056 -390.43056 -0.40785167 -1.2159096 1.1935002 -1.2011456 -390.43056 0 279000 -390.43057 -390.43057 0.58166077 1.2499749 1.1607095 -0.66570208 -390.43057 0 279100 -390.43057 -390.43057 -0.19714123 -0.3166108 -0.16724731 -0.10756559 -390.43057 0 279166 -390.43057 -390.43057 -0.025068229 -0.026493942 -0.023277997 -0.02543275 -390.43057 0 Loop time of 0.612416 on 1 procs for 515 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.430475462 -390.430565117 -390.430565117 Force two-norm initial, final = 0.131186 6.08831e-05 Force max component initial, final = 0.129854 3.19466e-05 Final line search alpha, max atom move = 1 3.19466e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4505 | 0.4505 | 0.4505 | 0.0 | 73.56 Neigh | 0.092032 | 0.092032 | 0.092032 | 0.0 | 15.03 Comm | 0.013941 | 0.013941 | 0.013941 | 0.0 | 2.28 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.09 Other | | 0.05532 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279166 -390.42542 -390.42542 38.37409 16.915248 2.1132981 96.093725 -390.42542 0 279200 -390.42545 -390.42545 10.782765 8.8121561 15.737538 7.7986015 -390.42545 0 279300 -390.42547 -390.42547 -5.0669775 -7.5475151 -6.7427579 -0.91065938 -390.42547 0 279400 -390.42547 -390.42547 1.3674894 1.5572204 1.362858 1.18239 -390.42547 0 279500 -390.42547 -390.42547 -0.47993564 -0.38547634 -0.55383986 -0.50049073 -390.42547 0 279600 -390.42547 -390.42547 0.19393777 0.37307882 -0.016097005 0.22483148 -390.42547 0 279700 -390.42547 -390.42547 0.0090761186 0.030827 0.0061685714 -0.0097672152 -390.42547 0 279708 -390.42547 -390.42547 0.015575816 0.035718214 0.022596114 -0.011586879 -390.42547 0 Loop time of 0.721986 on 1 procs for 542 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425419669 -390.425470367 -390.425470367 Force two-norm initial, final = 0.118177 5.33569e-05 Force max component initial, final = 0.115865 4.30718e-05 Final line search alpha, max atom move = 1 4.30718e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60909 | 0.60909 | 0.60909 | 0.0 | 84.36 Neigh | 0.025802 | 0.025802 | 0.025802 | 0.0 | 3.57 Comm | 0.015489 | 0.015489 | 0.015489 | 0.0 | 2.15 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.08 Other | | 0.07085 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279708 -390.42236 -390.42236 -36.490156 -127.62988 -5.9337585 24.093168 -390.42236 0 279800 -390.42248 -390.42248 1.6410359 0.42950314 3.9994919 0.49411258 -390.42248 0 279900 -390.42248 -390.42248 0.032331345 0.058305621 -0.015501422 0.054189836 -390.42248 0 280000 -390.42248 -390.42248 0.012283148 -0.023287281 0.028369272 0.031767454 -390.42248 0 280100 -390.42248 -390.42248 -0.022687922 -0.024678359 -0.029945047 -0.013440361 -390.42248 0 280200 -390.42248 -390.42248 -0.00050645236 -0.0003271518 0.0002953934 -0.0014875987 -390.42248 0 280300 -390.42248 -390.42248 -0.0004229708 0.00091743784 -0.000784623 -0.0014017272 -390.42248 0 280306 -390.42248 -390.42248 -0.00029158415 -0.00126763 -0.00024764362 0.00064052114 -390.42248 0 Loop time of 0.438804 on 1 procs for 598 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422357114 -390.422478909 -390.422478909 Force two-norm initial, final = 0.160705 2.12549e-06 Force max component initial, final = 0.153897 1.52877e-06 Final line search alpha, max atom move = 1 1.52877e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36673 | 0.36673 | 0.36673 | 0.0 | 83.58 Neigh | 0.0080061 | 0.0080061 | 0.0080061 | 0.0 | 1.82 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 3.35 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.15 Other | | 0.04862 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280306 -390.42385 -390.42385 -24.362321 -95.43948 -1.3786594 23.731176 -390.42385 0 280400 -390.42402 -390.42402 2.8280077 2.0092762 3.6190688 2.855678 -390.42402 0 280500 -390.42402 -390.42402 0.23329065 0.13313545 0.051695425 0.51504106 -390.42402 0 280522 -390.42402 -390.42402 -0.067605345 -0.036061951 -0.070186511 -0.096567573 -390.42402 0 Loop time of 0.162796 on 1 procs for 216 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423850099 -390.424016362 -390.424016362 Force two-norm initial, final = 0.127155 0.000160422 Force max component initial, final = 0.115075 0.000116418 Final line search alpha, max atom move = 1 0.000116418 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12777 | 0.12777 | 0.12777 | 0.0 | 78.48 Neigh | 0.012185 | 0.012185 | 0.012185 | 0.0 | 7.48 Comm | 0.0057766 | 0.0057766 | 0.0057766 | 0.0 | 3.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.14 Other | | 0.0168 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280522 -390.42974 -390.42974 -136.13963 -209.59848 -36.776944 -162.04346 -390.42974 0 280600 -390.43043 -390.43043 11.642175 17.502925 3.6818554 13.741744 -390.43043 0 280700 -390.43048 -390.43048 2.7733884 2.7907941 3.0329489 2.496422 -390.43048 0 280800 -390.43049 -390.43049 1.4890096 0.067227706 4.4498655 -0.050064456 -390.43049 0 280900 -390.43049 -390.43049 0.13035177 -0.24367707 0.95552872 -0.32079634 -390.43049 0 281000 -390.43049 -390.43049 -0.27149433 -0.23854741 -0.20366095 -0.37227463 -390.43049 0 281100 -390.43049 -390.43049 -0.0096938234 -0.005903071 -0.0083466442 -0.014831755 -390.43049 0 281175 -390.43049 -390.43049 0.005718882 0.0011515601 0.013619741 0.0023853449 -390.43049 0 Loop time of 0.4863 on 1 procs for 653 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.429741577 -390.43049415 -390.43049415 Force two-norm initial, final = 0.331556 2.21996e-05 Force max component initial, final = 0.252706 1.64148e-05 Final line search alpha, max atom move = 1 1.64148e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3817 | 0.3817 | 0.3817 | 0.0 | 78.49 Neigh | 0.035586 | 0.035586 | 0.035586 | 0.0 | 7.32 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 3.60 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.14 Other | | 0.0507 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281175 -390.44192 -390.44192 -124.72296 -158.8353 -33.480078 -181.85351 -390.44192 0 281200 -390.44278 -390.44278 1.9870981 5.7746491 -1.6851587 1.8718039 -390.44278 0 281300 -390.44285 -390.44285 2.2265041 1.2843971 3.9816599 1.4134552 -390.44285 0 281400 -390.44285 -390.44285 -0.68538683 -1.2650628 0.054494595 -0.84559232 -390.44285 0 281500 -390.44285 -390.44285 -0.099580656 -0.24440571 0.064234261 -0.11857051 -390.44285 0 281600 -390.44285 -390.44285 0.30133959 0.1850151 0.29083271 0.42817097 -390.44285 0 281700 -390.44285 -390.44285 -0.037481636 0.076828413 -0.11746905 -0.071804267 -390.44285 0 281800 -390.44285 -390.44285 0.017851821 0.015248991 0.030567802 0.0077386697 -390.44285 0 281900 -390.44285 -390.44285 -0.00056359197 0.00050981185 -0.0038532074 0.0016526196 -390.44285 0 282000 -390.44285 -390.44285 -0.0024095283 -0.0030966956 -0.0025084316 -0.0016234575 -390.44285 0 282100 -390.44285 -390.44285 -0.0011183074 -0.00094673976 -0.0021037332 -0.00030444927 -390.44285 0 282200 -390.44285 -390.44285 -2.6430503e-05 -2.4622085e-05 -1.7031916e-05 -3.7637509e-05 -390.44285 0 282232 -390.44285 -390.44285 1.5354398e-05 1.573074e-05 1.7079534e-05 1.325292e-05 -390.44285 0 Loop time of 1.14093 on 1 procs for 1057 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441922074 -390.442853203 -390.442853203 Force two-norm initial, final = 0.306479 3.25796e-08 Force max component initial, final = 0.219191 2.05802e-08 Final line search alpha, max atom move = 1 2.05802e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94395 | 0.94395 | 0.94395 | 0.0 | 82.74 Neigh | 0.030047 | 0.030047 | 0.030047 | 0.0 | 2.63 Comm | 0.039115 | 0.039115 | 0.039115 | 0.0 | 3.43 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.10 Other | | 0.1265 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282232 -390.45771 -390.45771 -93.226585 -92.72131 -26.740728 -160.21772 -390.45771 0 282300 -390.4586 -390.4586 0.31662075 5.6875818 -4.6682768 -0.069442745 -390.4586 0 282400 -390.45863 -390.45863 0.63968337 -0.67647328 1.0479185 1.5476048 -390.45863 0 282500 -390.45863 -390.45863 -0.0063197745 -0.079174667 -0.08795103 0.14816637 -390.45863 0 282600 -390.45863 -390.45863 0.16587176 0.32238087 0.43713694 -0.26190252 -390.45863 0 282700 -390.45863 -390.45863 0.006872903 0.022684935 -0.0057079934 0.0036417672 -390.45863 0 282800 -390.45863 -390.45863 -0.0032748799 -0.0047369052 0.0083398441 -0.013427579 -390.45863 0 282900 -390.45863 -390.45863 -0.0017024159 0.0033884688 -0.0066142904 -0.0018814261 -390.45863 0 282914 -390.45863 -390.45863 -0.0041478765 0.0006305785 -0.011393464 -0.0016807443 -390.45863 0 Loop time of 0.810388 on 1 procs for 682 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45770955 -390.458632363 -390.458632363 Force two-norm initial, final = 0.241351 1.48532e-05 Force max component initial, final = 0.193073 1.37263e-05 Final line search alpha, max atom move = 1 1.37263e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.666 | 0.666 | 0.666 | 0.0 | 82.18 Neigh | 0.037007 | 0.037007 | 0.037007 | 0.0 | 4.57 Comm | 0.018844 | 0.018844 | 0.018844 | 0.0 | 2.33 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.08768 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282914 -390.47429 -390.47429 -53.636083 -35.673205 -15.163232 -110.07181 -390.47429 0 283000 -390.47496 -390.47496 8.7722333 14.552462 12.505105 -0.74086675 -390.47496 0 283100 -390.47497 -390.47497 -0.53737813 1.2592965 -1.4352883 -1.4361426 -390.47497 0 283200 -390.47497 -390.47497 7.0677181 5.7672703 9.8398321 5.5960518 -390.47497 0 283300 -390.47497 -390.47497 -0.062015813 0.31708667 0.041561495 -0.5446956 -390.47497 0 283400 -390.47497 -390.47497 0.11760262 0.13921152 0.014437738 0.1991586 -390.47497 0 283463 -390.47497 -390.47497 0.0034457815 0.032178827 -0.012469499 -0.0093719843 -390.47497 0 Loop time of 0.744725 on 1 procs for 549 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474285216 -390.474973833 -390.474973833 Force two-norm initial, final = 0.160131 5.98996e-05 Force max component initial, final = 0.132618 3.87641e-05 Final line search alpha, max atom move = 1 3.87641e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64744 | 0.64744 | 0.64744 | 0.0 | 86.94 Neigh | 0.035277 | 0.035277 | 0.035277 | 0.0 | 4.74 Comm | 0.013226 | 0.013226 | 0.013226 | 0.0 | 1.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.04811 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283463 -390.48883 -390.48883 -64.284749 -16.995277 -10.367187 -165.49178 -390.48883 0 283500 -390.48952 -390.48952 -8.9244493 -0.76304881 -7.971242 -18.039057 -390.48952 0 283600 -390.48963 -390.48963 -0.81315828 -0.68279637 -0.64229629 -1.1143822 -390.48963 0 283700 -390.48964 -390.48964 0.07699461 0.040493834 -0.052140491 0.24263049 -390.48964 0 283800 -390.48964 -390.48964 -0.0044522709 -0.022094207 0.23368171 -0.22494431 -390.48964 0 283900 -390.48964 -390.48964 0.12608444 0.18176307 0.19176905 0.0047211897 -390.48964 0 284000 -390.48964 -390.48964 0.025075603 0.023745499 0.022019981 0.029461328 -390.48964 0 284100 -390.48964 -390.48964 0.0015315094 -0.0016231424 0.0011222374 0.0050954331 -390.48964 0 284200 -390.48964 -390.48964 0.043927405 -0.014532404 0.046220719 0.1000939 -390.48964 0 284300 -390.48964 -390.48964 0.017282182 0.030983678 -0.0012690042 0.022131872 -390.48964 0 284400 -390.48964 -390.48964 0.0014354279 0.0016121097 0.0015906714 0.0011035025 -390.48964 0 284500 -390.48964 -390.48964 0.0051481828 0.0042437254 0.0043363147 0.0068645084 -390.48964 0 284529 -390.48964 -390.48964 -0.0034929391 -0.0046067773 -0.0031142272 -0.0027578127 -390.48964 0 Loop time of 0.845364 on 1 procs for 1066 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488828913 -390.489639431 -390.489639431 Force two-norm initial, final = 0.211614 9.01281e-06 Force max component initial, final = 0.199359 5.54807e-06 Final line search alpha, max atom move = 1 5.54807e-06 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69079 | 0.69079 | 0.69079 | 0.0 | 81.72 Neigh | 0.039901 | 0.039901 | 0.039901 | 0.0 | 4.72 Comm | 0.024777 | 0.024777 | 0.024777 | 0.0 | 2.93 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.12 Other | | 0.08872 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 111 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284529 -390.50076 -390.50076 -14.649291 34.116489 4.3454682 -82.409832 -390.50076 0 284600 -390.50098 -390.50098 2.7277127 3.484478 6.1241704 -1.4255103 -390.50098 0 284700 -390.50099 -390.50099 0.26280661 0.30640571 0.060453571 0.42156057 -390.50099 0 284800 -390.50099 -390.50099 -0.14930761 -0.29290186 -0.074616546 -0.080404426 -390.50099 0 284900 -390.50099 -390.50099 0.086337343 0.1516071 0.076497016 0.03090791 -390.50099 0 285000 -390.50099 -390.50099 0.088592288 0.11617491 0.011721174 0.13788079 -390.50099 0 285071 -390.50099 -390.50099 -0.0081976145 -0.016594815 0.0013173538 -0.0093153827 -390.50099 0 Loop time of 0.383479 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500764782 -390.500991517 -390.500991517 Force two-norm initial, final = 0.113192 3.08294e-05 Force max component initial, final = 0.0992538 1.99831e-05 Final line search alpha, max atom move = 1 1.99831e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31327 | 0.31327 | 0.31327 | 0.0 | 81.69 Neigh | 0.015192 | 0.015192 | 0.015192 | 0.0 | 3.96 Comm | 0.013252 | 0.013252 | 0.013252 | 0.0 | 3.46 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.14 Other | | 0.04114 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285071 -390.50417 -390.50417 7.5334193 48.506115 22.26598 -48.171837 -390.50417 0 285100 -390.50419 -390.50419 8.0461037 6.4066894 7.2547419 10.47688 -390.50419 0 285200 -390.50419 -390.50419 0.47508094 0.33701848 0.73069364 0.35753071 -390.50419 0 285300 -390.50419 -390.50419 -0.51169568 -0.85315601 -0.16456769 -0.51736335 -390.50419 0 285400 -390.50419 -390.50419 -0.22565035 -0.15710165 -0.18843707 -0.33141232 -390.50419 0 285500 -390.50419 -390.50419 0.018569352 0.019226383 0.017226882 0.019254792 -390.50419 0 285600 -390.50419 -390.50419 -0.0091007279 -0.0056240769 0.0011246512 -0.022802758 -390.50419 0 285646 -390.50419 -390.50419 -0.010372413 -0.01170659 -0.011354202 -0.008056447 -390.50419 0 Loop time of 0.376137 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504166455 -390.504189999 -390.504189999 Force two-norm initial, final = 0.0871505 2.32961e-05 Force max component initial, final = 0.0584154 1.40966e-05 Final line search alpha, max atom move = 1 1.40966e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3141 | 0.3141 | 0.3141 | 0.0 | 83.51 Neigh | 0.0096734 | 0.0096734 | 0.0096734 | 0.0 | 2.57 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 3.34 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.15 Other | | 0.03911 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285646 -390.49496 -390.49496 63.830423 71.466409 45.541158 74.483703 -390.49496 0 285700 -390.49532 -390.49532 -0.86539855 -2.4010966 -3.3003047 3.1052056 -390.49532 0 285800 -390.49533 -390.49533 0.88432653 1.5422332 0.61114348 0.49960294 -390.49533 0 285900 -390.49533 -390.49533 -0.082259892 -0.089325873 -0.071529078 -0.085924725 -390.49533 0 286000 -390.49533 -390.49533 -0.012811027 -0.018982035 -0.0083528157 -0.011098231 -390.49533 0 286100 -390.49533 -390.49533 -0.0070262976 -0.020065399 -0.00092515197 -8.8341827e-05 -390.49533 0 286200 -390.49533 -390.49533 0.0011931404 0.0031888671 -0.001950336 0.0023408901 -390.49533 0 286300 -390.49533 -390.49533 0.0030126206 0.0023249541 0.0035877486 0.0031251589 -390.49533 0 286316 -390.49533 -390.49533 0.00044491335 0.0014503264 0.00032003863 -0.00043562499 -390.49533 0 Loop time of 0.834667 on 1 procs for 670 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494956048 -390.495333824 -390.495333824 Force two-norm initial, final = 0.148991 2.69372e-06 Force max component initial, final = 0.0896996 1.7468e-06 Final line search alpha, max atom move = 1 1.7468e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66187 | 0.66187 | 0.66187 | 0.0 | 79.30 Neigh | 0.045051 | 0.045051 | 0.045051 | 0.0 | 5.40 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 2.60 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.08 Other | | 0.1052 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286316 -390.47461 -390.47461 93.509192 82.006133 61.207046 137.3144 -390.47461 0 286400 -390.47587 -390.47587 -17.406402 -16.554102 -13.859985 -21.805119 -390.47587 0 286500 -390.47591 -390.47591 -0.27067246 -0.28535628 -3.2240018 2.6973407 -390.47591 0 286600 -390.47591 -390.47591 0.46736172 0.34147449 0.4260743 0.63453638 -390.47591 0 286700 -390.47591 -390.47591 0.58083853 0.93879724 -0.36106163 1.16478 -390.47591 0 286800 -390.47591 -390.47591 0.11443454 0.050406739 0.23020005 0.062696821 -390.47591 0 286900 -390.47591 -390.47591 0.047834522 0.031024673 0.036177598 0.076301295 -390.47591 0 287000 -390.47591 -390.47591 0.0071989211 0.0022481238 0.052523712 -0.033175072 -390.47591 0 287100 -390.47591 -390.47591 0.00041189991 0.00061971469 0.00088065734 -0.00026467229 -390.47591 0 287200 -390.47591 -390.47591 0.00017629451 0.00035810188 0.00038006988 -0.00020928824 -390.47591 0 287300 -390.47591 -390.47591 7.0428246e-06 5.1237075e-06 6.981999e-06 9.0227672e-06 -390.47591 0 287400 -390.47591 -390.47591 1.1692998e-07 1.2976749e-06 -4.295365e-08 -9.0393134e-07 -390.47591 0 287491 -390.47591 -390.47591 -3.6106607e-08 -3.2137065e-08 -2.0724327e-08 -5.5458427e-08 -390.47591 0 Loop time of 1.11981 on 1 procs for 1175 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474612097 -390.475914711 -390.475914711 Force two-norm initial, final = 0.235169 8.12963e-11 Force max component initial, final = 0.165386 6.67964e-11 Final line search alpha, max atom move = 1 6.67964e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92091 | 0.92091 | 0.92091 | 0.0 | 82.24 Neigh | 0.035403 | 0.035403 | 0.035403 | 0.0 | 3.16 Comm | 0.038659 | 0.038659 | 0.038659 | 0.0 | 3.45 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.11 Other | | 0.1234 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287491 -390.44752 -390.44752 183.92296 126.47054 103.8711 321.42725 -390.44752 0 287500 -390.44974 -390.44974 -27.674628 -25.917292 -14.327187 -42.779404 -390.44974 0 287600 -390.45067 -390.45067 -5.2279178 0.83475604 -2.6487282 -13.869781 -390.45067 0 287700 -390.45072 -390.45072 0.88628745 1.2278941 0.61463219 0.81633606 -390.45072 0 287800 -390.45073 -390.45073 0.19133039 -0.001687853 0.18931303 0.38636599 -390.45073 0 287900 -390.45073 -390.45073 -0.29539035 -0.19522483 0.50522417 -1.1961704 -390.45073 0 288000 -390.45073 -390.45073 -0.0092423056 -0.065874805 0.0408443 -0.0026964118 -390.45073 0 288100 -390.45073 -390.45073 0.037311724 0.072166597 0.00012431103 0.039644265 -390.45073 0 288195 -390.45073 -390.45073 -0.011180028 -0.013799883 -0.01160151 -0.0081386903 -390.45073 0 Loop time of 0.861047 on 1 procs for 704 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.447516113 -390.450726733 -390.450726733 Force two-norm initial, final = 0.466172 2.84932e-05 Force max component initial, final = 0.387225 1.66336e-05 Final line search alpha, max atom move = 1 1.66336e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69063 | 0.69063 | 0.69063 | 0.0 | 80.21 Neigh | 0.044534 | 0.044534 | 0.044534 | 0.0 | 5.17 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 2.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.10 Other | | 0.1058 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288195 -390.41889 -390.41889 171.83502 58.025032 67.5297 389.95032 -390.41889 0 288200 -390.41934 -390.41934 -158.59056 -354.59463 -177.11367 55.936607 -390.41934 0 288300 -390.42268 -390.42268 -11.615065 -3.7555108 -11.583522 -19.506164 -390.42268 0 288400 -390.42281 -390.42281 2.2200945 14.601581 -0.34590711 -7.5953903 -390.42281 0 288500 -390.42283 -390.42283 -5.7535651 -6.3866236 -5.00469 -5.8693818 -390.42283 0 288600 -390.42283 -390.42283 -0.28198533 -0.1863757 -0.28718614 -0.37239414 -390.42283 0 288700 -390.42283 -390.42283 0.26100519 0.85976958 0.34636807 -0.42312207 -390.42283 0 288800 -390.42283 -390.42283 0.47152967 0.086983842 0.837823 0.48978218 -390.42283 0 288900 -390.42283 -390.42283 0.012798642 -0.028823154 0.044035751 0.02318333 -390.42283 0 288972 -390.42283 -390.42283 0.0085973617 0.0063713508 0.011267807 0.0081529272 -390.42283 0 Loop time of 1.01799 on 1 procs for 777 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.418890763 -390.422831331 -390.422831331 Force two-norm initial, final = 0.515266 2.36778e-05 Force max component initial, final = 0.469964 1.35855e-05 Final line search alpha, max atom move = 1 1.35855e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7304 | 0.7304 | 0.7304 | 0.0 | 71.75 Neigh | 0.16909 | 0.16909 | 0.16909 | 0.0 | 16.61 Comm | 0.038564 | 0.038564 | 0.038564 | 0.0 | 3.79 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.07897 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 283 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288972 -390.39083 -390.39083 211.62546 85.064571 97.889257 451.92255 -390.39083 0 289000 -390.39461 -390.39461 -245.83107 -298.80236 -252.63433 -186.05652 -390.39461 0 289100 -390.39535 -390.39535 9.2547243 38.011404 4.2324972 -14.479728 -390.39535 0 289200 -390.39539 -390.39539 -1.008889 0.52802262 -3.0871986 -0.46749094 -390.39539 0 289300 -390.3954 -390.3954 -3.0454755 -5.50644 -2.4213658 -1.2086206 -390.3954 0 289400 -390.3954 -390.3954 -0.05580819 -0.13200893 -0.043867231 0.0084515908 -390.3954 0 289500 -390.3954 -390.3954 -0.18053218 -0.28659894 0.11785341 -0.372851 -390.3954 0 289600 -390.3954 -390.3954 0.27519583 0.13750145 -0.12702107 0.81510712 -390.3954 0 289700 -390.3954 -390.3954 -0.35267618 -0.092648437 -0.35732851 -0.6080516 -390.3954 0 289800 -390.3954 -390.3954 -0.11714085 -0.090409878 -0.083923579 -0.17708909 -390.3954 0 289900 -390.3954 -390.3954 -0.18609377 -0.21698053 -0.28704213 -0.054258644 -390.3954 0 290000 -390.3954 -390.3954 -0.0051462653 -0.018780401 0.0012188391 0.0021227658 -390.3954 0 290096 -390.3954 -390.3954 -0.00035631128 0.00017580993 0.0010435502 -0.002288294 -390.3954 0 Loop time of 1.08419 on 1 procs for 1124 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39082781 -390.395403768 -390.395403768 Force two-norm initial, final = 0.598381 3.79599e-06 Force max component initial, final = 0.544875 2.75861e-06 Final line search alpha, max atom move = 1 2.75861e-06 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82413 | 0.82413 | 0.82413 | 0.0 | 76.01 Neigh | 0.10079 | 0.10079 | 0.10079 | 0.0 | 9.30 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 2.99 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.11 Other | | 0.1255 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 191 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290096 -390.36719 -390.36719 209.71344 112.70859 103.04154 413.39019 -390.36719 0 290100 -390.36746 -390.36746 291.85113 -19.768959 408.35277 486.96957 -390.36746 0 290200 -390.37071 -390.37071 -12.109695 -100.82788 2.6713265 61.827467 -390.37071 0 290300 -390.37079 -390.37079 -12.426905 -6.0765537 -13.553143 -17.651019 -390.37079 0 290400 -390.3708 -390.3708 -7.8689638 -8.0215247 -7.99584 -7.5895267 -390.3708 0 290500 -390.37081 -390.37081 3.41411 4.230464 2.8631146 3.1487515 -390.37081 0 290600 -390.37081 -390.37081 -0.37621233 -0.16050515 -0.36800304 -0.60012879 -390.37081 0 290700 -390.37081 -390.37081 0.026547115 0.032588934 -0.0040544096 0.05110682 -390.37081 0 290800 -390.37081 -390.37081 -0.023253501 -0.0014961117 -0.038224651 -0.030039741 -390.37081 0 290900 -390.37081 -390.37081 -0.018003312 -0.016977455 -0.039654466 0.002621984 -390.37081 0 291000 -390.37081 -390.37081 0.0036775023 0.011167181 0.0019680566 -0.0021027312 -390.37081 0 291058 -390.37081 -390.37081 0.00037333468 0.0035180741 0.00098966326 -0.0033877333 -390.37081 0 Loop time of 1.64738 on 1 procs for 962 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.367189567 -390.3708099 -390.3708099 Force two-norm initial, final = 0.563131 6.32274e-06 Force max component initial, final = 0.498661 4.24543e-06 Final line search alpha, max atom move = 1 4.24543e-06 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2617 | 1.2617 | 1.2617 | 0.0 | 76.59 Neigh | 0.20564 | 0.20564 | 0.20564 | 0.0 | 12.48 Comm | 0.066499 | 0.066499 | 0.066499 | 0.0 | 4.04 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.07 Other | | 0.1122 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 274 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291058 -390.34693 -390.34693 198.43886 140.80236 54.633433 399.88079 -390.34693 0 291100 -390.34983 -390.34983 80.961773 89.845083 68.967952 84.072284 -390.34983 0 291200 -390.35008 -390.35008 -14.385613 -14.455985 -13.674518 -15.026337 -390.35008 0 291300 -390.35011 -390.35011 -5.7537705 -9.043439 -5.4501228 -2.7677495 -390.35011 0 291400 -390.35013 -390.35013 -0.34164096 -2.4600341 -0.21046275 1.645574 -390.35013 0 291500 -390.35013 -390.35013 0.098498723 -1.2542709 0.50703551 1.0427316 -390.35013 0 291600 -390.35013 -390.35013 -0.061828997 -0.21264005 -0.32825865 0.35541171 -390.35013 0 291700 -390.35013 -390.35013 -0.0425244 -0.035447764 -0.058616683 -0.033508753 -390.35013 0 291800 -390.35013 -390.35013 -0.4348476 -0.20456727 -0.77480107 -0.32517445 -390.35013 0 291900 -390.35013 -390.35013 -0.29995037 -0.61153381 -0.36887385 0.080556547 -390.35013 0 292000 -390.35013 -390.35013 0.0037574307 -0.0069479955 0.0090254721 0.0091948154 -390.35013 0 292100 -390.35013 -390.35013 0.00099023011 0.0023299293 0.0010643536 -0.00042359251 -390.35013 0 292102 -390.35013 -390.35013 0.00023286588 0.00047325925 0.00026367146 -3.8333089e-05 -390.35013 0 Loop time of 1.24863 on 1 procs for 1044 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346928978 -390.35013151 -390.35013151 Force two-norm initial, final = 0.544595 7.26994e-07 Force max component initial, final = 0.482541 5.71265e-07 Final line search alpha, max atom move = 1 5.71265e-07 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90289 | 0.90289 | 0.90289 | 0.0 | 72.31 Neigh | 0.1847 | 0.1847 | 0.1847 | 0.0 | 14.79 Comm | 0.034865 | 0.034865 | 0.034865 | 0.0 | 2.79 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.08 Other | | 0.1249 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 244 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292102 -390.33021 -390.33021 118.81244 32.243963 11.562638 312.63072 -390.33021 0 292200 -390.33213 -390.33213 -9.8788432 -1.6754428 -4.7998299 -23.161257 -390.33213 0 292300 -390.33217 -390.33217 -3.3421988 -7.3388518 -2.6597696 -0.027975184 -390.33217 0 292400 -390.33217 -390.33217 -2.1659623 -6.1117561 -2.5517927 2.165662 -390.33217 0 292500 -390.33218 -390.33218 1.4761831 1.3277171 0.83899226 2.26184 -390.33218 0 292600 -390.33218 -390.33218 -0.24032517 -0.12982471 -0.46209302 -0.12905778 -390.33218 0 292700 -390.33218 -390.33218 -0.084724678 -0.129315 -0.1537713 0.028912273 -390.33218 0 292800 -390.33218 -390.33218 -0.23548838 -0.40859847 -0.33072453 0.032857875 -390.33218 0 292900 -390.33218 -390.33218 -0.017403627 -0.034256954 -0.020894698 0.0029407719 -390.33218 0 293000 -390.33218 -390.33218 -0.015035013 -0.021178687 -0.01691995 -0.0070064024 -390.33218 0 293100 -390.33218 -390.33218 -0.0076724742 -0.017403182 -0.0031047298 -0.0025095104 -390.33218 0 293200 -390.33218 -390.33218 0.0053101291 0.0060084584 0.0082922885 0.0016296404 -390.33218 0 293300 -390.33218 -390.33218 9.2591832e-06 -0.0012660435 0.00091106846 0.00038275255 -390.33218 0 293400 -390.33218 -390.33218 -6.3263025e-05 -0.00026869369 -0.00012073669 0.0001996413 -390.33218 0 293500 -390.33218 -390.33218 0.00036262927 3.469241e-05 0.00031209786 0.00074109755 -390.33218 0 293600 -390.33218 -390.33218 -0.00018612839 -0.0001948427 -2.444193e-05 -0.00033910053 -390.33218 0 293700 -390.33218 -390.33218 9.0031863e-05 0.00016496735 6.6118451e-05 3.9009788e-05 -390.33218 0 293800 -390.33218 -390.33218 -9.1490576e-06 -1.0681994e-05 -1.394701e-05 -2.8181696e-06 -390.33218 0 293900 -390.33218 -390.33218 9.4869509e-07 3.9146695e-06 3.6627803e-07 -1.4348622e-06 -390.33218 0 294000 -390.33218 -390.33218 -2.3116102e-08 -3.5257693e-08 -2.439319e-08 -9.6974236e-09 -390.33218 0 294028 -390.33218 -390.33218 4.0084138e-09 8.1443031e-09 4.1178302e-09 -2.3689187e-10 -390.33218 0 Loop time of 1.47252 on 1 procs for 1926 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330212366 -390.332176577 -390.332176577 Force two-norm initial, final = 0.404802 1.14716e-11 Force max component initial, final = 0.377393 9.83378e-12 Final line search alpha, max atom move = 1 9.83378e-12 Iterations, force evaluations = 1926 3852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1862 | 1.1862 | 1.1862 | 0.0 | 80.56 Neigh | 0.060677 | 0.060677 | 0.060677 | 0.0 | 4.12 Comm | 0.045533 | 0.045533 | 0.045533 | 0.0 | 3.09 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.02 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.12 Other | | 0.1779 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 186 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294028 -390.31373 -390.31373 115.99661 45.882965 15.567787 286.53908 -390.31373 0 294100 -390.31517 -390.31517 13.16092 6.8361764 12.73047 19.916113 -390.31517 0 294200 -390.31525 -390.31525 3.7567404 6.7881939 3.8280485 0.65397884 -390.31525 0 294300 -390.31527 -390.31527 0.74300996 0.51828582 0.71339655 0.9973475 -390.31527 0 294400 -390.31527 -390.31527 -0.762681 -5.5207676 1.2948991 1.9378255 -390.31527 0 294500 -390.31527 -390.31527 -0.032506139 -0.010374092 -0.041911686 -0.045232638 -390.31527 0 294600 -390.31527 -390.31527 0.0087472852 0.087190357 -0.016859076 -0.044089426 -390.31527 0 294700 -390.31527 -390.31527 0.022194083 -0.027675726 0.04880327 0.045454705 -390.31527 0 294729 -390.31527 -390.31527 0.012639289 -0.0017416816 0.015466919 0.024192631 -390.31527 0 Loop time of 0.91549 on 1 procs for 701 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313730418 -390.315270005 -390.315270005 Force two-norm initial, final = 0.372705 4.81504e-05 Force max component initial, final = 0.345973 2.92083e-05 Final line search alpha, max atom move = 1 2.92083e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66667 | 0.66667 | 0.66667 | 0.0 | 72.82 Neigh | 0.13202 | 0.13202 | 0.13202 | 0.0 | 14.42 Comm | 0.034777 | 0.034777 | 0.034777 | 0.0 | 3.80 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.08 Other | | 0.08119 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 218 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294729 -390.29871 -390.29871 118.53581 67.431224 20.754264 267.42194 -390.29871 0 294800 -390.2999 -390.2999 1.6948238 -17.463139 0.80450804 21.743102 -390.2999 0 294900 -390.29994 -390.29994 3.7173712 7.6087603 3.1176528 0.42570048 -390.29994 0 295000 -390.29995 -390.29995 6.6089633 3.9443053 7.4245112 8.4580733 -390.29995 0 295100 -390.29995 -390.29995 -1.9311396 -1.3205844 -2.1372502 -2.3355842 -390.29995 0 295200 -390.29996 -390.29996 0.85738694 -2.60732 1.5675368 3.611944 -390.29996 0 295300 -390.29996 -390.29996 -0.081835946 -0.18777499 -0.024403151 -0.033329702 -390.29996 0 295400 -390.29996 -390.29996 -0.237826 -0.4658946 -0.37238034 0.12479694 -390.29996 0 295500 -390.29996 -390.29996 0.018089929 0.016322411 0.010966036 0.02698134 -390.29996 0 295600 -390.29996 -390.29996 0.018211282 -0.00038020207 0.0384239 0.016590149 -390.29996 0 295700 -390.29996 -390.29996 -0.038621606 -0.0023223211 -0.068909307 -0.04463319 -390.29996 0 295800 -390.29996 -390.29996 0.0021134523 0.0021393049 0.0040076049 0.000193447 -390.29996 0 295900 -390.29996 -390.29996 -0.00051005894 -0.0003158941 -0.00080472453 -0.00040955818 -390.29996 0 295991 -390.29996 -390.29996 9.7065235e-06 1.682181e-05 5.8017731e-06 6.495987e-06 -390.29996 0 Loop time of 1.80861 on 1 procs for 1262 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.298713838 -390.299955532 -390.299955532 Force two-norm initial, final = 0.35262 2.79248e-08 Force max component initial, final = 0.322952 2.03187e-08 Final line search alpha, max atom move = 1 2.03187e-08 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.397 | 1.397 | 1.397 | 0.0 | 77.24 Neigh | 0.11697 | 0.11697 | 0.11697 | 0.0 | 6.47 Comm | 0.076473 | 0.076473 | 0.076473 | 0.0 | 4.23 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.07 Other | | 0.2167 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 195 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295991 -390.28617 -390.28617 85.64273 70.239431 -14.247706 200.93647 -390.28617 0 296000 -390.28663 -390.28663 -133.17777 -399.92455 10.906281 -10.515032 -390.28663 0 296100 -390.28695 -390.28695 -7.5954449 -12.485489 -7.3036359 -2.9972097 -390.28695 0 296200 -390.28697 -390.28697 -1.8582088 0.5192007 -2.8194217 -3.2744055 -390.28697 0 296300 -390.28698 -390.28698 1.0190674 1.0349071 0.080220151 1.9420749 -390.28698 0 296400 -390.28698 -390.28698 0.11294531 0.0069230764 0.25950309 0.072409765 -390.28698 0 296500 -390.28698 -390.28698 -0.11284144 0.050592585 -0.34858834 -0.040528562 -390.28698 0 296600 -390.28698 -390.28698 -0.028132189 -0.034873622 -0.058898892 0.0093759479 -390.28698 0 296700 -390.28698 -390.28698 -0.016480605 -0.037765228 -0.074456874 0.062780287 -390.28698 0 296800 -390.28698 -390.28698 0.0030715402 0.010658436 0.0080465761 -0.0094903914 -390.28698 0 296900 -390.28698 -390.28698 0.0045037158 0.005926598 0.0079363305 -0.00035178123 -390.28698 0 297000 -390.28698 -390.28698 -0.00029760205 -0.0002336721 0.00061221232 -0.0012713464 -390.28698 0 297100 -390.28698 -390.28698 0.00016752164 0.001670339 0.0010843336 -0.0022521077 -390.28698 0 297200 -390.28698 -390.28698 3.5159199e-05 7.3309426e-06 7.1154189e-05 2.6992465e-05 -390.28698 0 297300 -390.28698 -390.28698 1.7528533e-05 1.3391038e-05 2.9068943e-05 1.0125618e-05 -390.28698 0 297400 -390.28698 -390.28698 7.6202632e-08 1.1539629e-07 -1.7549768e-07 2.8870928e-07 -390.28698 0 Loop time of 2.03186 on 1 procs for 1409 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286173888 -390.28697678 -390.28697678 Force two-norm initial, final = 0.271883 4.43939e-10 Force max component initial, final = 0.242711 3.48726e-10 Final line search alpha, max atom move = 1 3.48726e-10 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6638 | 1.6638 | 1.6638 | 0.0 | 81.89 Neigh | 0.10767 | 0.10767 | 0.10767 | 0.0 | 5.30 Comm | 0.067044 | 0.067044 | 0.067044 | 0.0 | 3.30 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.07 Other | | 0.1915 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297400 -390.27746 -390.27746 66.133507 94.618172 -44.753094 148.53544 -390.27746 0 297500 -390.27785 -390.27785 4.9507706 -1.4139815 13.068789 3.197504 -390.27785 0 297600 -390.27787 -390.27787 -4.8318969 -16.474435 6.7233283 -4.7445837 -390.27787 0 297700 -390.27787 -390.27787 2.4259851 -0.24209499 5.7652141 1.7548362 -390.27787 0 297800 -390.27787 -390.27787 2.9442923 3.1183464 3.1805109 2.5340196 -390.27787 0 297900 -390.27787 -390.27787 -0.032005127 -0.037247802 -0.032237836 -0.026529742 -390.27787 0 298000 -390.27787 -390.27787 -0.030644747 -0.075749171 -0.023904354 0.0077192826 -390.27787 0 298100 -390.27787 -390.27787 0.0020976893 0.012582932 -0.042345047 0.036055182 -390.27787 0 298200 -390.27787 -390.27787 -0.0058774442 0.023917673 -0.037688231 -0.0038617743 -390.27787 0 Loop time of 0.696067 on 1 procs for 800 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277456452 -390.277872266 -390.277872266 Force two-norm initial, final = 0.228529 5.96104e-05 Force max component initial, final = 0.17945 4.55423e-05 Final line search alpha, max atom move = 1 4.55423e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56362 | 0.56362 | 0.56362 | 0.0 | 80.97 Neigh | 0.011162 | 0.011162 | 0.011162 | 0.0 | 1.60 Comm | 0.032074 | 0.032074 | 0.032074 | 0.0 | 4.61 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.12 Other | | 0.0882 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298200 -390.27332 -390.27332 77.860594 148.33032 -30.202472 115.45394 -390.27332 0 298300 -390.27356 -390.27356 -11.669499 -3.2807191 -25.462054 -6.2657223 -390.27356 0 298400 -390.27357 -390.27357 1.3654656 0.82315848 1.2084294 2.0648088 -390.27357 0 298500 -390.27357 -390.27357 0.0039300887 -0.089638336 -0.12157196 0.22300057 -390.27357 0 298600 -390.27357 -390.27357 -1.6483488 -2.4442412 -0.23256777 -2.2682374 -390.27357 0 298700 -390.27357 -390.27357 -0.29418407 0.013239725 -0.79071917 -0.10507277 -390.27357 0 298800 -390.27357 -390.27357 -0.034582459 -0.047850001 -0.027318048 -0.028579327 -390.27357 0 298900 -390.27357 -390.27357 -0.016599163 -0.045457413 -0.030398603 0.026058527 -390.27357 0 299000 -390.27357 -390.27357 6.7531692e-05 0.00091266066 -0.00019496571 -0.00051509987 -390.27357 0 299048 -390.27357 -390.27357 0.00018345962 -0.0003399348 0.0014314837 -0.00054117002 -390.27357 0 Loop time of 0.889115 on 1 procs for 848 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273318588 -390.273567841 -390.273567841 Force two-norm initial, final = 0.234847 1.92446e-06 Force max component initial, final = 0.179225 1.72999e-06 Final line search alpha, max atom move = 1 1.72999e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70354 | 0.70354 | 0.70354 | 0.0 | 79.13 Neigh | 0.037634 | 0.037634 | 0.037634 | 0.0 | 4.23 Comm | 0.034254 | 0.034254 | 0.034254 | 0.0 | 3.85 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.10 Other | | 0.1126 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299048 -390.27295 -390.27295 17.191309 33.76381 -19.893021 37.703139 -390.27295 0 299100 -390.27298 -390.27298 -19.52762 -17.528509 -23.25995 -17.7944 -390.27298 0 299200 -390.27298 -390.27298 0.63942023 0.17151545 1.6865492 0.060196007 -390.27298 0 299300 -390.27299 -390.27299 0.54036496 0.79546571 0.18249905 0.64313013 -390.27299 0 299400 -390.27299 -390.27299 0.023465583 -0.053155706 0.17689226 -0.053339804 -390.27299 0 299500 -390.27299 -390.27299 -0.68845826 -0.91793519 -0.19499554 -0.95244406 -390.27299 0 299600 -390.27299 -390.27299 -0.069459728 -0.1632924 0.2812729 -0.32635968 -390.27299 0 299700 -390.27299 -390.27299 -0.014762529 -0.018215473 -0.015060601 -0.011011514 -390.27299 0 299800 -390.27299 -390.27299 0.0021446671 -0.0052471416 -0.0082211631 0.019902306 -390.27299 0 299900 -390.27299 -390.27299 -0.0001983019 -0.00018472069 -0.00017756777 -0.00023261724 -390.27299 0 300000 -390.27299 -390.27299 -3.8471718e-06 -2.44799e-06 -2.1694773e-05 1.2601248e-05 -390.27299 0 300022 -390.27299 -390.27299 -3.9745334e-05 -2.5004278e-05 -2.8989355e-05 -6.5242369e-05 -390.27299 0 Loop time of 1.16846 on 1 procs for 974 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272950059 -390.272985439 -390.272985439 Force two-norm initial, final = 0.0678903 9.17939e-08 Force max component initial, final = 0.0455616 7.88409e-08 Final line search alpha, max atom move = 1 7.88409e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97291 | 0.97291 | 0.97291 | 0.0 | 83.26 Neigh | 0.031575 | 0.031575 | 0.031575 | 0.0 | 2.70 Comm | 0.055131 | 0.055131 | 0.055131 | 0.0 | 4.72 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.09 Other | | 0.1076 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300022 -390.27289 -390.27289 -4.1547256 9.8054235 -7.725572 -14.544028 -390.27289 0 300100 -390.2729 -390.2729 -0.12990182 0.15794295 -0.73322831 0.1855799 -390.2729 0 300200 -390.2729 -390.2729 0.4513556 0.41783285 0.6043711 0.33186286 -390.2729 0 300300 -390.2729 -390.2729 0.0032408959 0.0064258726 0.0036557003 -0.00035888521 -390.2729 0 300345 -390.2729 -390.2729 -0.0060015698 -0.0061399547 -0.0086198247 -0.00324493 -390.2729 0 Loop time of 0.436967 on 1 procs for 323 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272894599 -390.272896718 -390.272896718 Force two-norm initial, final = 0.0237243 1.57777e-05 Force max component initial, final = 0.0175761 1.04169e-05 Final line search alpha, max atom move = 1 1.04169e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35807 | 0.35807 | 0.35807 | 0.0 | 81.94 Neigh | 0.014709 | 0.014709 | 0.014709 | 0.0 | 3.37 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 5.42 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.016001 | 0.016001 | 0.016001 | 0.0 | 3.66 Other | | 0.02445 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300345 -390.27383 -390.27383 -44.664361 -69.437084 5.2011522 -69.757152 -390.27383 0 300400 -390.27392 -390.27392 23.843816 24.549782 28.014577 18.96709 -390.27392 0 300500 -390.27393 -390.27393 2.8585984 1.3340202 6.1960343 1.0457408 -390.27393 0 300600 -390.27393 -390.27393 2.0908442 -0.52603866 7.3989284 -0.60035728 -390.27393 0 300700 -390.27393 -390.27393 -0.31442493 -0.064207101 -0.4426444 -0.4364233 -390.27393 0 300800 -390.27393 -390.27393 -0.080696621 -0.27426767 -0.27836793 0.31054574 -390.27393 0 300900 -390.27393 -390.27393 0.010698574 0.0079566808 0.045620191 -0.021481149 -390.27393 0 301000 -390.27393 -390.27393 -0.012298944 -0.02613849 -0.020903981 0.01014564 -390.27393 0 301100 -390.27393 -390.27393 -0.012876994 -0.013438136 -0.013237722 -0.011955125 -390.27393 0 301200 -390.27393 -390.27393 -0.00098575009 -0.001632359 -0.00092280312 -0.00040208809 -390.27393 0 301300 -390.27393 -390.27393 -2.229118e-05 -1.9310856e-06 -0.00011800782 5.3065368e-05 -390.27393 0 301400 -390.27393 -390.27393 2.9848703e-06 5.5832299e-06 -2.5815705e-05 2.9187086e-05 -390.27393 0 301500 -390.27393 -390.27393 -9.5089821e-08 1.3229803e-06 -4.007473e-06 2.3992233e-06 -390.27393 0 301546 -390.27393 -390.27393 2.3060222e-08 7.7515721e-08 -1.2279275e-07 1.144577e-07 -390.27393 0 Loop time of 1.13709 on 1 procs for 1201 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273834867 -390.273932794 -390.273932794 Force two-norm initial, final = 0.122362 2.46208e-10 Force max component initial, final = 0.0842993 1.48376e-10 Final line search alpha, max atom move = 1 1.48376e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93229 | 0.93229 | 0.93229 | 0.0 | 81.99 Neigh | 0.010896 | 0.010896 | 0.010896 | 0.0 | 0.96 Comm | 0.040166 | 0.040166 | 0.040166 | 0.0 | 3.53 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.11 Other | | 0.1523 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301546 -390.27942 -390.27942 -74.840305 -115.07006 15.736414 -125.18727 -390.27942 0 301600 -390.27971 -390.27971 -7.7469933 -10.991711 -1.7697641 -10.479504 -390.27971 0 301700 -390.27973 -390.27973 5.8848217 6.8482324 5.9105667 4.895666 -390.27973 0 301800 -390.27973 -390.27973 -1.1469089 -2.835332 0.84274105 -1.4481358 -390.27973 0 301900 -390.27974 -390.27974 -1.385923 -0.32764583 -3.1895145 -0.64060853 -390.27974 0 302000 -390.27974 -390.27974 -1.1087958 -0.43465123 -2.2356476 -0.65608852 -390.27974 0 302100 -390.27974 -390.27974 1.0613219 1.0224446 1.3730293 0.78849181 -390.27974 0 302200 -390.27974 -390.27974 0.27912877 0.24053487 0.3385152 0.25833625 -390.27974 0 302300 -390.27974 -390.27974 0.045994724 0.045840903 0.071976112 0.020167159 -390.27974 0 302394 -390.27974 -390.27974 0.011829902 0.0055662284 0.015058362 0.014865115 -390.27974 0 Loop time of 1.1729 on 1 procs for 848 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279415057 -390.279739039 -390.279739039 Force two-norm initial, final = 0.212773 2.8706e-05 Force max component initial, final = 0.151274 1.81927e-05 Final line search alpha, max atom move = 1 1.81927e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94487 | 0.94487 | 0.94487 | 0.0 | 80.56 Neigh | 0.049227 | 0.049227 | 0.049227 | 0.0 | 4.20 Comm | 0.032601 | 0.032601 | 0.032601 | 0.0 | 2.78 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.07 Other | | 0.1452 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 52 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302394 -390.28975 -390.28975 -66.282528 -64.45437 23.968561 -158.36178 -390.28975 0 302400 -390.28981 -390.28981 -93.551633 -98.01529 -104.30777 -78.331842 -390.28981 0 302500 -390.29023 -390.29023 -10.101221 -2.3723724 -16.086421 -11.84487 -390.29023 0 302600 -390.29024 -390.29024 3.2385484 3.9733522 3.2344786 2.5078145 -390.29024 0 302700 -390.29024 -390.29024 1.386779 2.3386241 1.056188 0.76552487 -390.29024 0 302800 -390.29024 -390.29024 -0.048530779 0.25843989 -0.22081106 -0.18322117 -390.29024 0 302900 -390.29024 -390.29024 0.1937463 0.44378085 -0.065501656 0.20295969 -390.29024 0 303000 -390.29024 -390.29024 0.47030814 0.54520741 0.42103407 0.44468294 -390.29024 0 303100 -390.29024 -390.29024 -0.0010523502 -0.023396432 0.0085861837 0.011653198 -390.29024 0 303200 -390.29024 -390.29024 -0.0048488332 -0.0053597427 -0.004474411 -0.004712346 -390.29024 0 303300 -390.29024 -390.29024 0.00095165369 0.0013990108 0.0012869562 0.00016899406 -390.29024 0 303400 -390.29024 -390.29024 -2.3537293e-06 -1.624421e-06 -3.596907e-06 -1.83986e-06 -390.29024 0 303500 -390.29024 -390.29024 9.6124238e-07 2.164388e-06 9.3092097e-07 -2.1158185e-07 -390.29024 0 303592 -390.29024 -390.29024 -1.9840935e-08 -2.3972507e-08 -2.0206128e-08 -1.5344171e-08 -390.29024 0 Loop time of 0.788575 on 1 procs for 1198 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.289746099 -390.290243132 -390.290243132 Force two-norm initial, final = 0.219733 5.34341e-11 Force max component initial, final = 0.191337 2.89615e-11 Final line search alpha, max atom move = 1 2.89615e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65411 | 0.65411 | 0.65411 | 0.0 | 82.95 Neigh | 0.023266 | 0.023266 | 0.023266 | 0.0 | 2.95 Comm | 0.026804 | 0.026804 | 0.026804 | 0.0 | 3.40 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.03 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.14 Other | | 0.08309 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303592 -390.30337 -390.30337 -100.4665 -62.384443 -37.440925 -201.57413 -390.30337 0 303600 -390.30398 -390.30398 -139.6 -218.61529 -51.054824 -149.12988 -390.30398 0 303700 -390.30426 -390.30426 3.5281551 -52.775582 41.928751 21.431295 -390.30426 0 303800 -390.30428 -390.30428 -3.6601115 -3.1001006 -5.1465526 -2.7336815 -390.30428 0 303900 -390.30428 -390.30428 -2.7212604 -2.5324715 -3.0616983 -2.5696114 -390.30428 0 304000 -390.30428 -390.30428 1.0318339 1.6160808 0.91239239 0.56702843 -390.30428 0 304100 -390.30428 -390.30428 0.057496495 0.15352003 -0.0062673739 0.025236832 -390.30428 0 304200 -390.30428 -390.30428 0.010530007 0.091567754 -0.044797268 -0.015180466 -390.30428 0 304300 -390.30428 -390.30428 -0.13036782 -0.044196973 -0.1868605 -0.16004599 -390.30428 0 304399 -390.30428 -390.30428 0.040801089 0.053391252 0.032142187 0.036869828 -390.30428 0 Loop time of 0.899038 on 1 procs for 807 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303371904 -390.304284443 -390.304284443 Force two-norm initial, final = 0.273899 9.54456e-05 Force max component initial, final = 0.243515 6.44869e-05 Final line search alpha, max atom move = 1 6.44869e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77173 | 0.77173 | 0.77173 | 0.0 | 85.84 Neigh | 0.03337 | 0.03337 | 0.03337 | 0.0 | 3.71 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 2.06 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.09 Other | | 0.07447 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304399 -390.31944 -390.31944 -99.693745 -37.180276 -36.53012 -225.37084 -390.31944 0 304400 -390.31947 -390.31947 76.404572 120.15527 119.28891 -10.23046 -390.31947 0 304500 -390.32055 -390.32055 7.8743128 0.17798224 14.326022 9.1189344 -390.32055 0 304600 -390.32058 -390.32058 -2.4132439 3.6417379 -5.7254773 -5.1559923 -390.32058 0 304700 -390.32058 -390.32058 -0.88643607 -1.0255896 -1.1490007 -0.48471788 -390.32058 0 304800 -390.32058 -390.32058 0.093859507 0.15373641 -0.10107451 0.22891662 -390.32058 0 304900 -390.32058 -390.32058 0.15127968 0.23655693 0.20388405 0.013398051 -390.32058 0 304981 -390.32058 -390.32058 0.0065561663 0.005329148 0.0018086292 0.012530722 -390.32058 0 Loop time of 0.437987 on 1 procs for 582 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319441999 -390.320581079 -390.320581079 Force two-norm initial, final = 0.297924 1.7532e-05 Force max component initial, final = 0.272202 1.51354e-05 Final line search alpha, max atom move = 1 1.51354e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34383 | 0.34383 | 0.34383 | 0.0 | 78.50 Neigh | 0.022239 | 0.022239 | 0.022239 | 0.0 | 5.08 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 3.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.12 Other | | 0.05729 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304981 -390.33709 -390.33709 -99.064328 -20.402164 -35.76595 -241.02487 -390.33709 0 305000 -390.33836 -390.33836 -9.3307905 -7.7846316 -10.055318 -10.152422 -390.33836 0 305100 -390.33856 -390.33856 -5.4076631 -14.261809 6.7412971 -8.7024771 -390.33856 0 305200 -390.33858 -390.33858 2.3207974 3.2363709 1.6081786 2.1178427 -390.33858 0 305300 -390.33858 -390.33858 1.2859972 0.72253265 1.7240226 1.4114364 -390.33858 0 305400 -390.33858 -390.33858 1.4027277 1.0223797 1.7460764 1.439727 -390.33858 0 305500 -390.33858 -390.33858 0.028814739 0.062533425 -0.016842371 0.040753162 -390.33858 0 305600 -390.33858 -390.33858 0.046057667 0.049280277 0.025078318 0.063814405 -390.33858 0 305691 -390.33858 -390.33858 0.04500103 0.029531085 0.062014615 0.043457391 -390.33858 0 Loop time of 0.54774 on 1 procs for 710 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337087112 -390.338581246 -390.338581246 Force two-norm initial, final = 0.316902 9.94351e-05 Force max component initial, final = 0.291054 7.4869e-05 Final line search alpha, max atom move = 1 7.4869e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42109 | 0.42109 | 0.42109 | 0.0 | 76.88 Neigh | 0.042045 | 0.042045 | 0.042045 | 0.0 | 7.68 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 3.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.12 Other | | 0.06636 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305691 -390.35606 -390.35606 -106.37544 -29.254502 -39.399291 -250.47254 -390.35606 0 305700 -390.35748 -390.35748 -19.927363 -100.76467 54.734061 -13.751477 -390.35748 0 305800 -390.35793 -390.35793 32.289763 33.671671 35.690975 27.506645 -390.35793 0 305900 -390.35799 -390.35799 -0.27023091 -2.2293133 0.67943874 0.73918188 -390.35799 0 306000 -390.35799 -390.35799 -0.059952169 -0.10913553 -0.065377111 -0.0053438626 -390.35799 0 306100 -390.35799 -390.35799 0.059398645 0.071161777 -0.010118453 0.11715261 -390.35799 0 306200 -390.35799 -390.35799 0.24520891 0.72312938 0.090809781 -0.078312422 -390.35799 0 306300 -390.35799 -390.35799 0.018135163 -0.012549286 -0.064805308 0.13176008 -390.35799 0 306357 -390.35799 -390.35799 0.010280713 0.010124621 0.018809863 0.0019076568 -390.35799 0 Loop time of 0.475473 on 1 procs for 666 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356060392 -390.357992708 -390.357992708 Force two-norm initial, final = 0.332937 3.90745e-05 Force max component initial, final = 0.302399 2.27026e-05 Final line search alpha, max atom move = 1 2.27026e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3713 | 0.3713 | 0.3713 | 0.0 | 78.09 Neigh | 0.026961 | 0.026961 | 0.026961 | 0.0 | 5.67 Comm | 0.015747 | 0.015747 | 0.015747 | 0.0 | 3.31 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.12 Other | | 0.06076 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306357 -390.37869 -390.37869 -234.20827 -147.04789 -64.651021 -490.9259 -390.37869 0 306400 -390.38259 -390.38259 -122.51923 -121.76029 -187.33942 -58.457989 -390.38259 0 306500 -390.38292 -390.38292 1.9114184 4.013317 0.66177665 1.0591616 -390.38292 0 306600 -390.38302 -390.38302 2.0353916 -5.5475324 2.9928137 8.6608935 -390.38302 0 306700 -390.38304 -390.38304 -1.3562638 0.4762246 -3.4852417 -1.0597743 -390.38304 0 306800 -390.38304 -390.38304 -0.38986931 -0.7095588 -0.18816565 -0.27188349 -390.38304 0 306900 -390.38304 -390.38304 0.42435575 2.7282523 -0.73177025 -0.72341479 -390.38304 0 307000 -390.38304 -390.38304 0.14054627 0.23410774 -0.21994114 0.40747221 -390.38304 0 307100 -390.38304 -390.38304 -0.057012262 -0.1984289 -0.081049518 0.10844163 -390.38304 0 307200 -390.38304 -390.38304 -0.072395488 -0.18882909 0.024340318 -0.052697692 -390.38304 0 307300 -390.38304 -390.38304 -0.01164875 -0.01232859 -0.013220606 -0.009397053 -390.38304 0 307400 -390.38304 -390.38304 -0.018097518 -0.027180638 -0.044429075 0.017317157 -390.38304 0 307500 -390.38304 -390.38304 0.00091141502 0.0030472467 -0.0014145475 0.0011015459 -390.38304 0 307549 -390.38304 -390.38304 -0.000267008 -0.00077696613 -0.00080857034 0.00078451247 -390.38304 0 Loop time of 1.66209 on 1 procs for 1192 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378692533 -390.383043274 -390.383043274 Force two-norm initial, final = 0.643184 2.05842e-06 Force max component initial, final = 0.592542 9.75241e-07 Final line search alpha, max atom move = 1 9.75241e-07 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 74.72 Neigh | 0.12649 | 0.12649 | 0.12649 | 0.0 | 7.61 Comm | 0.095378 | 0.095378 | 0.095378 | 0.0 | 5.74 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.07 Other | | 0.197 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 190 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307549 -390.41241 -390.41241 -308.03886 -145.43761 -112.89283 -665.78615 -390.41241 0 307600 -390.4181 -390.4181 -3.1613699 -6.7056007 0.74899197 -3.527501 -390.4181 0 307700 -390.41848 -390.41848 5.9032413 3.4004864 7.8778111 6.4314264 -390.41848 0 307800 -390.4185 -390.4185 1.9214383 3.0866936 3.6418909 -0.96426962 -390.4185 0 307900 -390.4185 -390.4185 0.75281063 -0.74779517 1.022053 1.984174 -390.4185 0 308000 -390.4185 -390.4185 -0.248893 0.29706761 -1.1561453 0.11239866 -390.4185 0 308100 -390.4185 -390.4185 -0.49600046 -0.50125443 -0.62943353 -0.35731344 -390.4185 0 308200 -390.4185 -390.4185 -0.037418672 -0.048229696 0.0087702918 -0.072796613 -390.4185 0 308300 -390.4185 -390.4185 0.25015959 0.28354845 0.22720711 0.2397232 -390.4185 0 308376 -390.4185 -390.4185 0.0011319218 -0.00062349708 0.0033762392 0.00064302315 -390.4185 0 Loop time of 1.14268 on 1 procs for 827 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412413424 -390.41849992 -390.41849992 Force two-norm initial, final = 0.855037 1.0149e-05 Force max component initial, final = 0.803149 4.07005e-06 Final line search alpha, max atom move = 1 4.07005e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90718 | 0.90718 | 0.90718 | 0.0 | 79.39 Neigh | 0.085289 | 0.085289 | 0.085289 | 0.0 | 7.46 Comm | 0.060888 | 0.060888 | 0.060888 | 0.0 | 5.33 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.08837 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308376 -390.45426 -390.45426 -298.60246 -123.74964 -98.07912 -673.97861 -390.45426 0 308400 -390.45959 -390.45959 -48.472716 -29.232521 -72.229486 -43.956141 -390.45959 0 308500 -390.46036 -390.46036 -5.0094005 -4.0747092 -10.109563 -0.84392953 -390.46036 0 308600 -390.46039 -390.46039 -3.1248741 -0.45745116 -7.6513581 -1.2658131 -390.46039 0 308700 -390.46039 -390.46039 0.24477827 0.14236825 0.4132275 0.17873906 -390.46039 0 308800 -390.46039 -390.46039 1.3768632 1.6941473 1.5151357 0.9213066 -390.46039 0 308900 -390.46039 -390.46039 0.45101417 0.3898072 0.40078205 0.56245326 -390.46039 0 309000 -390.46039 -390.46039 0.16438345 0.28395995 0.18016927 0.02902113 -390.46039 0 309067 -390.46039 -390.46039 0.023070155 0.0066312241 0.0014514068 0.061127834 -390.46039 0 Loop time of 0.778192 on 1 procs for 691 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454264396 -390.460393232 -390.460393232 Force two-norm initial, final = 0.857373 7.8969e-05 Force max component initial, final = 0.812588 7.37271e-05 Final line search alpha, max atom move = 1 7.37271e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55741 | 0.55741 | 0.55741 | 0.0 | 71.63 Neigh | 0.091452 | 0.091452 | 0.091452 | 0.0 | 11.75 Comm | 0.039712 | 0.039712 | 0.039712 | 0.0 | 5.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.09 Other | | 0.08882 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309067 -390.49797 -390.49797 -274.64087 -112.11301 -82.304137 -629.50547 -390.49797 0 309100 -390.50283 -390.50283 -45.84391 30.535723 -48.068877 -119.99858 -390.50283 0 309200 -390.50338 -390.50338 10.30906 -0.21929007 15.547043 15.599428 -390.50338 0 309300 -390.50342 -390.50342 3.1808394 5.6120198 1.8002614 2.1302369 -390.50342 0 309400 -390.50343 -390.50343 0.04687832 -0.189932 0.033314524 0.29725244 -390.50343 0 309500 -390.50343 -390.50343 -0.83519396 -0.58606621 -0.25280798 -1.6667077 -390.50343 0 309600 -390.50343 -390.50343 0.011700427 0.0050895066 -0.029584641 0.059596415 -390.50343 0 309700 -390.50343 -390.50343 -0.025915706 0.016796925 0.016420717 -0.11096476 -390.50343 0 309702 -390.50343 -390.50343 -0.030612136 -0.051047967 -0.050524261 0.0097358214 -390.50343 0 Loop time of 0.612781 on 1 procs for 635 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497973254 -390.503426085 -390.503426085 Force two-norm initial, final = 0.799827 0.000125622 Force max component initial, final = 0.758587 6.14736e-05 Final line search alpha, max atom move = 1 6.14736e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46803 | 0.46803 | 0.46803 | 0.0 | 76.38 Neigh | 0.058676 | 0.058676 | 0.058676 | 0.0 | 9.58 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 2.94 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.11 Other | | 0.06728 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 180 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309702 -390.53942 -390.53942 -276.6571 -161.52048 -108.04978 -560.40103 -390.53942 0 309800 -390.54369 -390.54369 2.5150321 2.3485858 1.7222325 3.4742781 -390.54369 0 309900 -390.54375 -390.54375 -8.8948796 -6.8808448 -9.4503996 -10.353394 -390.54375 0 310000 -390.54376 -390.54376 -0.078494524 -0.36649311 -0.042867094 0.17387663 -390.54376 0 310100 -390.54376 -390.54376 0.092803468 -0.50520117 0.44227534 0.34133624 -390.54376 0 310200 -390.54376 -390.54376 -0.032129267 0.041639692 -0.10342742 -0.034600072 -390.54376 0 310300 -390.54376 -390.54376 0.01358008 0.01895025 0.013042011 0.0087479795 -390.54376 0 310400 -390.54376 -390.54376 0.012514603 0.008673784 0.021382427 0.007487599 -390.54376 0 310500 -390.54376 -390.54376 -0.0038587397 -0.0034666225 -0.0050449591 -0.0030646374 -390.54376 0 310600 -390.54376 -390.54376 -0.0028651519 -0.0010684789 -0.0034805562 -0.0040464206 -390.54376 0 310700 -390.54376 -390.54376 6.4975493e-05 -0.00011442249 6.2359243e-05 0.00024698972 -390.54376 0 310800 -390.54376 -390.54376 0.00048902187 0.00025897593 0.00092846233 0.00027962735 -390.54376 0 310900 -390.54376 -390.54376 -4.4502958e-09 -1.3761366e-07 7.2364452e-08 5.1898324e-08 -390.54376 0 311000 -390.54376 -390.54376 -3.2741767e-09 -2.5851429e-08 2.1679762e-08 -5.6508629e-09 -390.54376 0 311021 -390.54376 -390.54376 5.1890171e-10 1.614234e-09 -8.695382e-10 8.120093e-10 -390.54376 0 Loop time of 1.9569 on 1 procs for 1319 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539420681 -390.543761084 -390.543761084 Force two-norm initial, final = 0.735719 4.79602e-12 Force max component initial, final = 0.67499 1.94325e-12 Final line search alpha, max atom move = 1 1.94325e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5442 | 1.5442 | 1.5442 | 0.0 | 78.91 Neigh | 0.12979 | 0.12979 | 0.12979 | 0.0 | 6.63 Comm | 0.08813 | 0.08813 | 0.08813 | 0.0 | 4.50 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.07 Other | | 0.1931 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 164 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311021 -390.57233 -390.57233 -199.56483 -131.63055 -66.302363 -400.76158 -390.57233 0 311100 -390.57442 -390.57442 8.6103514 2.1284625 16.934635 6.7679569 -390.57442 0 311200 -390.57451 -390.57451 -0.61391133 -0.9001868 -1.1153385 0.17379134 -390.57451 0 311300 -390.57452 -390.57452 -3.1503725 -3.1987474 -3.1421801 -3.1101898 -390.57452 0 311400 -390.57452 -390.57452 0.023582588 0.056290592 -0.60208807 0.61654524 -390.57452 0 311500 -390.57452 -390.57452 0.018435375 0.027449434 0.021504865 0.0063518274 -390.57452 0 311600 -390.57452 -390.57452 0.0091375943 0.012014857 0.0053829359 0.01001499 -390.57452 0 311700 -390.57452 -390.57452 0.018462787 0.016564988 0.043997795 -0.0051744232 -390.57452 0 311800 -390.57452 -390.57452 -0.003772201 -0.0053444852 -0.0020077341 -0.0039643837 -390.57452 0 311876 -390.57452 -390.57452 -0.0014829175 -0.0021757807 -0.00050319324 -0.0017697786 -390.57452 0 Loop time of 1.1314 on 1 procs for 855 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.572326558 -390.574517545 -390.574517545 Force two-norm initial, final = 0.529616 3.54071e-06 Force max component initial, final = 0.482512 2.61872e-06 Final line search alpha, max atom move = 1 2.61872e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90189 | 0.90189 | 0.90189 | 0.0 | 79.71 Neigh | 0.055738 | 0.055738 | 0.055738 | 0.0 | 4.93 Comm | 0.055871 | 0.055871 | 0.055871 | 0.0 | 4.94 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.08 Other | | 0.1168 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311876 -390.58934 -390.58934 -113.83358 -105.99512 -29.020146 -206.48549 -390.58934 0 311900 -390.58978 -390.58978 -36.784561 -40.278566 -41.38686 -28.688257 -390.58978 0 312000 -390.58985 -390.58985 3.1812911 4.5061925 4.3967257 0.64095514 -390.58985 0 312100 -390.58985 -390.58985 -0.28439176 -0.29237991 -0.29198719 -0.26880819 -390.58985 0 312200 -390.58985 -390.58985 0.049910227 0.085818291 0.0089128729 0.054999518 -390.58985 0 312300 -390.58985 -390.58985 0.034053798 0.092446325 0.050026865 -0.040311795 -390.58985 0 312400 -390.58985 -390.58985 -0.0049599913 -0.0029962935 -0.0099683886 -0.0019152918 -390.58985 0 312500 -390.58985 -390.58985 0.00056123668 0.00077053741 0.002654307 -0.0017411343 -390.58985 0 312600 -390.58985 -390.58985 -6.2958976e-07 -1.2663694e-05 1.6773812e-05 -5.9988878e-06 -390.58985 0 312700 -390.58985 -390.58985 2.0106634e-09 -1.7841333e-09 -2.5697071e-10 8.0730941e-09 -390.58985 0 312759 -390.58985 -390.58985 -2.2285816e-08 -1.5730735e-08 -3.6394786e-08 -1.4731927e-08 -390.58985 0 Loop time of 0.635958 on 1 procs for 883 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.589337564 -390.589854147 -390.589854147 Force two-norm initial, final = 0.288774 5.18771e-11 Force max component initial, final = 0.248538 4.37967e-11 Final line search alpha, max atom move = 1 4.37967e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50828 | 0.50828 | 0.50828 | 0.0 | 79.92 Neigh | 0.03497 | 0.03497 | 0.03497 | 0.0 | 5.50 Comm | 0.022895 | 0.022895 | 0.022895 | 0.0 | 3.60 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.13 Other | | 0.06881 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312759 -390.58827 -390.58827 -21.147863 -74.858078 8.6495149 2.7649744 -390.58827 0 312800 -390.58828 -390.58828 -0.0088305262 -0.11946137 0.16593218 -0.072962389 -390.58828 0 312900 -390.58828 -390.58828 -0.0095802412 -0.010270909 -0.011080502 -0.0073893117 -390.58828 0 313000 -390.58828 -390.58828 -0.0018664341 -0.0020178501 -0.0014825729 -0.0020988792 -390.58828 0 313100 -390.58828 -390.58828 -0.00088083988 -0.00073116099 -0.00078305113 -0.0011283075 -390.58828 0 313200 -390.58828 -390.58828 -5.2120012e-06 -5.8833329e-06 -5.4286535e-06 -4.3240172e-06 -390.58828 0 313292 -390.58828 -390.58828 -1.8331283e-08 -4.3959325e-09 -2.056085e-08 -3.0037067e-08 -390.58828 0 Loop time of 0.453505 on 1 procs for 533 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.588271226 -390.588278785 -390.588278785 Force two-norm initial, final = 0.0909222 4.55097e-11 Force max component initial, final = 0.0900883 3.61462e-11 Final line search alpha, max atom move = 1 3.61462e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39545 | 0.39545 | 0.39545 | 0.0 | 87.20 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.17 Comm | 0.012854 | 0.012854 | 0.012854 | 0.0 | 2.83 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.13 Other | | 0.04371 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313292 -390.57199 -390.57199 60.277681 -39.460261 35.971628 184.32168 -390.57199 0 313300 -390.57238 -390.57238 -18.518148 -37.319017 -18.690978 0.45554968 -390.57238 0 313400 -390.57252 -390.57252 -4.2788149 -9.4794767 -0.25705447 -3.0999136 -390.57252 0 313500 -390.57252 -390.57252 -0.49869138 -1.0635818 -0.62920361 0.19671123 -390.57252 0 313600 -390.57252 -390.57252 -0.57953931 -0.67192379 -0.58923654 -0.47745761 -390.57252 0 313700 -390.57252 -390.57252 -0.0020146549 -0.017641838 -0.068538434 0.080136306 -390.57252 0 313800 -390.57252 -390.57252 -0.041717739 -0.13891023 -0.029727889 0.043484897 -390.57252 0 313900 -390.57252 -390.57252 -0.0044682173 0.014195919 0.017661713 -0.045262283 -390.57252 0 313964 -390.57252 -390.57252 -0.00096955832 0.0041293663 -0.015254377 0.0082163358 -390.57252 0 Loop time of 0.619222 on 1 procs for 672 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.571988219 -390.572523032 -390.572523032 Force two-norm initial, final = 0.240167 2.28333e-05 Force max component initial, final = 0.221818 1.83595e-05 Final line search alpha, max atom move = 1 1.83595e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51102 | 0.51102 | 0.51102 | 0.0 | 82.53 Neigh | 0.034279 | 0.034279 | 0.034279 | 0.0 | 5.54 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 2.98 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.13 Other | | 0.05459 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313964 -390.54515 -390.54515 162.24365 49.423147 86.798044 350.50976 -390.54515 0 314000 -390.54638 -390.54638 -61.730152 -41.242148 -65.329361 -78.618947 -390.54638 0 314100 -390.5465 -390.5465 1.8153967 0.25718461 4.821098 0.36790748 -390.5465 0 314200 -390.5465 -390.5465 -0.32699897 -2.2089635 0.24587316 0.9820934 -390.5465 0 314300 -390.5465 -390.5465 0.33268142 0.5329808 0.034215359 0.43084809 -390.5465 0 314400 -390.5465 -390.5465 -0.0053006861 -0.0063249617 -0.00047069622 -0.0091064002 -390.5465 0 314500 -390.5465 -390.5465 0.037147085 0.016559685 0.036077733 0.058803837 -390.5465 0 314600 -390.5465 -390.5465 0.0042160409 0.00076973056 0.0051480444 0.0067303477 -390.5465 0 314700 -390.5465 -390.5465 0.013814954 0.018614293 0.011333618 0.011496952 -390.5465 0 314800 -390.5465 -390.5465 0.00029921762 0.00020192717 -3.0221584e-05 0.00072594728 -390.5465 0 314900 -390.5465 -390.5465 0.00050610534 -0.00039358971 0.0017144264 0.00019747936 -390.5465 0 315000 -390.5465 -390.5465 7.1449326e-05 0.00027052533 3.5943721e-05 -9.212107e-05 -390.5465 0 315004 -390.5465 -390.5465 4.5140344e-05 4.2668339e-05 9.3177847e-05 -4.2515402e-07 -390.5465 0 Loop time of 0.741751 on 1 procs for 1040 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545154504 -390.546503115 -390.546503115 Force two-norm initial, final = 0.453449 1.85819e-07 Force max component initial, final = 0.421863 1.12174e-07 Final line search alpha, max atom move = 1 1.12174e-07 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60143 | 0.60143 | 0.60143 | 0.0 | 81.08 Neigh | 0.032083 | 0.032083 | 0.032083 | 0.0 | 4.33 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 3.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.15 Other | | 0.08056 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14522 ave 14522 max 14522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14522 Ave neighs/atom = 125.19 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315004 -390.51792 -390.51792 132.38219 13.350205 38.66271 345.13366 -390.51792 0 315100 -390.51941 -390.51941 -23.165672 -29.930767 -21.539298 -18.026952 -390.51941 0 315200 -390.51942 -390.51942 -1.7452143 0.46287846 -4.1613482 -1.5371733 -390.51942 0 315300 -390.51943 -390.51943 0.79041559 0.64024721 1.1293939 0.60160567 -390.51943 0 315400 -390.51943 -390.51943 -0.17951255 -0.24521736 -0.1095759 -0.1837444 -390.51943 0 315500 -390.51943 -390.51943 0.013866477 0.0057767641 0.01220602 0.023616646 -390.51943 0 315600 -390.51943 -390.51943 -0.038443214 -0.039977926 -0.031611821 -0.043739894 -390.51943 0 315700 -390.51943 -390.51943 -0.00018775604 -5.7398606e-05 -0.00040040174 -0.00010546776 -390.51943 0 315800 -390.51943 -390.51943 -3.6425684e-05 -0.00018890753 5.2410074e-05 2.72204e-05 -390.51943 0 315900 -390.51943 -390.51943 -2.5432684e-08 6.4160195e-08 -1.3324774e-07 -7.2105057e-09 -390.51943 0 316000 -390.51943 -390.51943 -8.8002945e-09 -4.3632596e-08 -4.2948128e-09 2.1526525e-08 -390.51943 0 316062 -390.51943 -390.51943 -1.2659698e-08 -1.9339647e-08 -1.6101039e-08 -2.5384077e-09 -390.51943 0 Loop time of 1.17472 on 1 procs for 1058 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517923436 -390.519425952 -390.519425952 Force two-norm initial, final = 0.434575 3.06706e-11 Force max component initial, final = 0.415485 2.32884e-11 Final line search alpha, max atom move = 1 2.32884e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94193 | 0.94193 | 0.94193 | 0.0 | 80.18 Neigh | 0.042733 | 0.042733 | 0.042733 | 0.0 | 3.64 Comm | 0.043411 | 0.043411 | 0.043411 | 0.0 | 3.70 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.09 Other | | 0.1454 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316062 -390.48831 -390.48831 164.53421 60.502283 44.951941 388.14842 -390.48831 0 316100 -390.49023 -390.49023 -16.314588 -57.688693 11.031015 -2.2860847 -390.49023 0 316200 -390.49035 -390.49035 -1.734881 3.4056912 -9.8879172 1.2775829 -390.49035 0 316300 -390.49036 -390.49036 -0.26275073 -0.30226934 -0.20157177 -0.28441108 -390.49036 0 316400 -390.49036 -390.49036 0.05688254 0.19726272 0.096622698 -0.1232378 -390.49036 0 316500 -390.49036 -390.49036 -0.73561524 -0.53737604 -0.66447657 -1.0049931 -390.49036 0 316600 -390.49036 -390.49036 0.12165773 0.11097043 0.080373381 0.17362939 -390.49036 0 316700 -390.49036 -390.49036 -0.00055547948 -0.012816942 0.012192391 -0.0010418874 -390.49036 0 316800 -390.49036 -390.49036 0.0017116532 0.0008561172 0.0027845341 0.0014943084 -390.49036 0 316807 -390.49036 -390.49036 0.00064943457 -0.0011226058 0.0020608419 0.0010100677 -390.49036 0 Loop time of 1.0764 on 1 procs for 745 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488306737 -390.490358978 -390.490358978 Force two-norm initial, final = 0.494039 3.75405e-06 Force max component initial, final = 0.467341 2.48228e-06 Final line search alpha, max atom move = 1 2.48228e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91706 | 0.91706 | 0.91706 | 0.0 | 85.20 Neigh | 0.06617 | 0.06617 | 0.06617 | 0.0 | 6.15 Comm | 0.019579 | 0.019579 | 0.019579 | 0.0 | 1.82 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.07 Other | | 0.07264 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316807 -390.46151 -390.46151 178.11651 115.72102 40.045172 378.58332 -390.46151 0 316900 -390.46353 -390.46353 1.0430125 1.6100668 1.059808 0.4591628 -390.46353 0 317000 -390.46356 -390.46356 -0.7714705 -0.0041691678 -1.0049853 -1.305257 -390.46356 0 317100 -390.46356 -390.46356 0.033176625 0.16060521 -0.13563813 0.074562791 -390.46356 0 317200 -390.46356 -390.46356 0.087041947 0.25252483 0.29336154 -0.28476053 -390.46356 0 317300 -390.46357 -390.46357 -0.076841999 -0.11825563 -0.12379232 0.011521946 -390.46357 0 317400 -390.46357 -390.46357 -0.021074821 0.001509802 -0.017390971 -0.047343294 -390.46357 0 317500 -390.46357 -390.46357 -0.050016029 -0.065836888 -0.076664215 -0.0075469841 -390.46357 0 317538 -390.46357 -390.46357 -0.023262487 -0.021591942 -0.022311935 -0.025883583 -390.46357 0 Loop time of 0.836991 on 1 procs for 731 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461505726 -390.463565054 -390.463565054 Force two-norm initial, final = 0.496398 4.88602e-05 Force max component initial, final = 0.455942 3.11691e-05 Final line search alpha, max atom move = 1 3.11691e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62926 | 0.62926 | 0.62926 | 0.0 | 75.18 Neigh | 0.062195 | 0.062195 | 0.062195 | 0.0 | 7.43 Comm | 0.045862 | 0.045862 | 0.045862 | 0.0 | 5.48 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.08 Other | | 0.09887 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317538 -390.44042 -390.44042 192.29826 185.99328 38.758618 352.14289 -390.44042 0 317600 -390.44216 -390.44216 -0.51833403 -2.1379763 8.9876297 -8.4046555 -390.44216 0 317700 -390.44226 -390.44226 3.0426479 -0.61377802 8.0095659 1.7321558 -390.44226 0 317800 -390.44227 -390.44227 1.961732 0.49704416 2.377611 3.0105407 -390.44227 0 317900 -390.44227 -390.44227 0.44803657 1.0733303 -0.14869081 0.4194702 -390.44227 0 318000 -390.44227 -390.44227 -0.052561997 -0.1746862 0.12650896 -0.10950875 -390.44227 0 318100 -390.44227 -390.44227 0.034852975 0.07118676 0.024754279 0.0086178877 -390.44227 0 318200 -390.44227 -390.44227 -0.014518404 -0.019692301 -0.015040382 -0.0088225294 -390.44227 0 318300 -390.44227 -390.44227 0.02186459 0.090540674 -0.014571446 -0.010375458 -390.44227 0 318400 -390.44227 -390.44227 0.0040191897 -0.0034784122 0.010946511 0.0045894705 -390.44227 0 318500 -390.44227 -390.44227 0.011566611 -0.00029155634 0.032492283 0.0024991062 -390.44227 0 318600 -390.44227 -390.44227 0.0030960199 0.011393306 0.0020982607 -0.0042035069 -390.44227 0 318700 -390.44227 -390.44227 0.0032610037 0.0018259488 0.00028768259 0.0076693796 -390.44227 0 318703 -390.44227 -390.44227 -0.010920273 -0.0052833945 0.00032695397 -0.027804377 -390.44227 0 Loop time of 0.876498 on 1 procs for 1165 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.440419187 -390.442273072 -390.442273072 Force two-norm initial, final = 0.496294 3.53729e-05 Force max component initial, final = 0.424224 3.34945e-05 Final line search alpha, max atom move = 1 3.34945e-05 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7143 | 0.7143 | 0.7143 | 0.0 | 81.49 Neigh | 0.030993 | 0.030993 | 0.030993 | 0.0 | 3.54 Comm | 0.050436 | 0.050436 | 0.050436 | 0.0 | 5.75 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.12 Other | | 0.07952 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318703 -390.42659 -390.42659 157.21885 153.27667 23.944887 294.43499 -390.42659 0 318800 -390.4277 -390.4277 -14.93628 -14.681648 -13.703812 -16.42338 -390.4277 0 318900 -390.42777 -390.42777 -2.3297178 -3.5601023 -1.8020563 -1.6269949 -390.42777 0 319000 -390.42778 -390.42778 8.4916458 7.3169106 11.093812 7.0642143 -390.42778 0 319100 -390.42778 -390.42778 0.92861416 1.2067586 1.6435999 -0.064516015 -390.42778 0 319200 -390.42778 -390.42778 0.19685621 0.237517 0.23914694 0.11390469 -390.42778 0 319300 -390.42778 -390.42778 -0.33524693 -0.21383013 -0.60045355 -0.19145711 -390.42778 0 319400 -390.42778 -390.42778 -0.026839127 -0.18368272 0.0588695 0.044295842 -390.42778 0 319500 -390.42778 -390.42778 0.3735108 0.50870563 0.18690622 0.42492055 -390.42778 0 319600 -390.42778 -390.42778 -0.0056250068 0.037085734 -0.029350872 -0.024609883 -390.42778 0 319639 -390.42778 -390.42778 -0.0024790908 -0.004643655 -0.0022801559 -0.00051346138 -390.42778 0 Loop time of 0.926408 on 1 procs for 936 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426585937 -390.427783139 -390.427783139 Force two-norm initial, final = 0.411912 1.38458e-05 Force max component initial, final = 0.354818 5.59688e-06 Final line search alpha, max atom move = 1 5.59688e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78279 | 0.78279 | 0.78279 | 0.0 | 84.50 Neigh | 0.055867 | 0.055867 | 0.055867 | 0.0 | 6.03 Comm | 0.023277 | 0.023277 | 0.023277 | 0.0 | 2.51 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.06338 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 159 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319639 -390.41697 -390.41697 121.20476 136.19566 7.2285282 220.19008 -390.41697 0 319700 -390.41769 -390.41769 -23.364195 -6.6410871 -58.623626 -4.8278738 -390.41769 0 319800 -390.41773 -390.41773 7.3512487 9.4772786 4.5650681 8.0113995 -390.41773 0 319900 -390.41776 -390.41776 0.23907686 -0.85119142 2.2854181 -0.71699613 -390.41776 0 320000 -390.41776 -390.41776 0.54333169 -0.41148811 1.5931682 0.44831501 -390.41776 0 320100 -390.41776 -390.41776 0.38459085 1.0368689 0.54013163 -0.42322795 -390.41776 0 320200 -390.41776 -390.41776 -0.065366799 -0.062580432 -0.051993062 -0.081526904 -390.41776 0 320228 -390.41776 -390.41776 -0.046429998 -0.032784243 -0.054953468 -0.051552283 -390.41776 0 Loop time of 0.495126 on 1 procs for 589 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416965234 -390.417760152 -390.417760152 Force two-norm initial, final = 0.319104 0.000116088 Force max component initial, final = 0.265417 6.62658e-05 Final line search alpha, max atom move = 1 6.62658e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36992 | 0.36992 | 0.36992 | 0.0 | 74.71 Neigh | 0.068132 | 0.068132 | 0.068132 | 0.0 | 13.76 Comm | 0.01502 | 0.01502 | 0.01502 | 0.0 | 3.03 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.12 Other | | 0.04136 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320228 -390.41211 -390.41211 101.06736 118.5434 8.0185541 176.64013 -390.41211 0 320300 -390.41243 -390.41243 24.479126 17.939988 36.474796 19.022594 -390.41243 0 320400 -390.41248 -390.41248 11.91715 9.4297882 17.554024 8.7676376 -390.41248 0 320500 -390.41248 -390.41248 1.4282268 3.3177137 -2.0391403 3.0061071 -390.41248 0 320600 -390.41249 -390.41249 -0.029359127 0.13302892 -0.3395567 0.11845041 -390.41249 0 320700 -390.41249 -390.41249 2.5443266 2.9910384 2.0360517 2.6058896 -390.41249 0 320800 -390.41249 -390.41249 -0.68192703 -1.1819601 -0.45638127 -0.40743975 -390.41249 0 320900 -390.41249 -390.41249 0.06067311 0.053709118 0.043777859 0.084532354 -390.41249 0 321000 -390.41249 -390.41249 0.0337222 0.021016835 0.047188341 0.032961423 -390.41249 0 321100 -390.41249 -390.41249 0.0027446617 0.00267255 0.0063175385 -0.00075610331 -390.41249 0 321200 -390.41249 -390.41249 1.9828696e-05 -6.0448365e-05 -0.00012088097 0.00024081542 -390.41249 0 321293 -390.41249 -390.41249 2.4262396e-05 2.7651666e-05 3.4444561e-05 1.0690962e-05 -390.41249 0 Loop time of 1.19348 on 1 procs for 1065 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412109703 -390.412489418 -390.412489418 Force two-norm initial, final = 0.260394 5.49718e-08 Force max component initial, final = 0.212978 4.15425e-08 Final line search alpha, max atom move = 1 4.15425e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95037 | 0.95037 | 0.95037 | 0.0 | 79.63 Neigh | 0.05906 | 0.05906 | 0.05906 | 0.0 | 4.95 Comm | 0.059049 | 0.059049 | 0.059049 | 0.0 | 4.95 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.08 Other | | 0.1239 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321293 -390.40846 -390.40846 45.696548 14.197824 3.0283755 119.86344 -390.40846 0 321300 -390.40848 -390.40848 56.780662 57.352359 52.362733 60.626894 -390.40848 0 321400 -390.40856 -390.40856 1.587502 2.5955258 -0.25903803 2.4260181 -390.40856 0 321500 -390.40857 -390.40857 -0.51594766 0.21917371 -2.9907552 1.2237384 -390.40857 0 321600 -390.40857 -390.40857 5.8003403 4.5655558 4.8593913 7.9760738 -390.40857 0 321700 -390.40857 -390.40857 0.013145941 -0.030897218 0.03315247 0.037182571 -390.40857 0 321800 -390.40857 -390.40857 0.1069856 0.09425757 0.17567452 0.051024729 -390.40857 0 321882 -390.40857 -390.40857 0.0088062538 -0.018019115 0.032260026 0.01217785 -390.40857 0 Loop time of 0.703113 on 1 procs for 589 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.408464699 -390.408565677 -390.408565677 Force two-norm initial, final = 0.146708 4.92847e-05 Force max component initial, final = 0.144553 3.89089e-05 Final line search alpha, max atom move = 1 3.89089e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52317 | 0.52317 | 0.52317 | 0.0 | 74.41 Neigh | 0.10109 | 0.10109 | 0.10109 | 0.0 | 14.38 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 2.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.06277 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321882 -390.40499 -390.40499 36.131 19.608799 2.9032955 85.880907 -390.40499 0 321900 -390.40502 -390.40502 5.6430127 5.8751726 4.9014697 6.1523959 -390.40502 0 322000 -390.40505 -390.40505 4.9813885 8.6266641 -2.0511124 8.3686138 -390.40505 0 322100 -390.40506 -390.40506 7.1546479 6.908431 7.7417915 6.8137211 -390.40506 0 322200 -390.40506 -390.40506 0.58441375 0.62422765 0.54590482 0.58310877 -390.40506 0 322300 -390.40506 -390.40506 0.88237107 0.71601196 1.2613584 0.66974287 -390.40506 0 322400 -390.40506 -390.40506 -0.039547225 -0.066795192 -0.016299817 -0.035546667 -390.40506 0 322500 -390.40506 -390.40506 0.39772217 0.47081964 0.42739688 0.29494998 -390.40506 0 322600 -390.40506 -390.40506 -0.00760817 -0.0096230919 -0.013231936 3.0517768e-05 -390.40506 0 322700 -390.40506 -390.40506 0.0084551988 0.0041552709 0.010864171 0.010346154 -390.40506 0 322800 -390.40506 -390.40506 0.001016707 0.00097700288 -0.0035018696 0.0055749878 -390.40506 0 322900 -390.40506 -390.40506 0.00027961668 0.00027646036 0.00030260677 0.00025978292 -390.40506 0 323000 -390.40506 -390.40506 4.1169282e-05 3.7984461e-05 5.3414379e-05 3.2109007e-05 -390.40506 0 323100 -390.40506 -390.40506 2.9677275e-08 9.8978259e-08 -6.4635284e-08 5.468885e-08 -390.40506 0 323200 -390.40506 -390.40506 -6.1838992e-10 -2.7369263e-09 3.1861375e-09 -2.304381e-09 -390.40506 0 323208 -390.40506 -390.40506 1.3255222e-09 4.239545e-09 2.0378302e-09 -2.3008085e-09 -390.40506 0 Loop time of 1.08793 on 1 procs for 1326 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404993056 -390.405059544 -390.405059544 Force two-norm initial, final = 0.107133 7.24521e-12 Force max component initial, final = 0.103577 5.11387e-12 Final line search alpha, max atom move = 1 5.11387e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87341 | 0.87341 | 0.87341 | 0.0 | 80.28 Neigh | 0.07491 | 0.07491 | 0.07491 | 0.0 | 6.89 Comm | 0.033252 | 0.033252 | 0.033252 | 0.0 | 3.06 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.03 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.13 Other | | 0.1047 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323208 -390.40402 -390.40402 -44.989013 -135.32125 -1.2385681 1.5927733 -390.40402 0 323300 -390.40414 -390.40414 -0.47854395 0.49682148 -2.7285523 0.79609898 -390.40414 0 323400 -390.40415 -390.40415 1.2538774 1.4174051 0.79610698 1.54812 -390.40415 0 323500 -390.40415 -390.40415 -0.14489304 -0.16766691 -0.18400938 -0.083002848 -390.40415 0 323600 -390.40415 -390.40415 0.015100277 0.033363003 0.0013205434 0.010617284 -390.40415 0 323700 -390.40415 -390.40415 0.023718161 0.037644106 0.012656832 0.020853544 -390.40415 0 323800 -390.40415 -390.40415 0.00096895515 -3.4375814e-06 0.0020286588 0.00088164423 -390.40415 0 323900 -390.40415 -390.40415 0.0002469744 0.00052583284 -6.967335e-05 0.0002847637 -390.40415 0 324000 -390.40415 -390.40415 4.4323217e-06 4.197667e-06 5.7852852e-06 3.3140128e-06 -390.40415 0 324100 -390.40415 -390.40415 3.6716471e-08 7.2439887e-08 1.7320377e-07 -1.3549424e-07 -390.40415 0 324153 -390.40415 -390.40415 5.7344358e-10 -2.2102848e-09 -1.4168224e-09 5.3474379e-09 -390.40415 0 Loop time of 1.32628 on 1 procs for 945 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40401725 -390.404145184 -390.404145184 Force two-norm initial, final = 0.167741 9.4061e-12 Force max component initial, final = 0.163221 6.44855e-12 Final line search alpha, max atom move = 1 6.44855e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 86.81 Neigh | 0.011632 | 0.011632 | 0.011632 | 0.0 | 0.88 Comm | 0.02427 | 0.02427 | 0.02427 | 0.0 | 1.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.09 Other | | 0.1377 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324153 -390.40683 -390.40683 -84.907992 -114.34627 -13.296899 -127.08081 -390.40683 0 324200 -390.40717 -390.40717 1.5357835 -2.4845937 11.093518 -4.0015738 -390.40717 0 324300 -390.40719 -390.40719 4.8599953 7.8994201 -2.127224 8.8077899 -390.40719 0 324400 -390.4072 -390.4072 0.97664459 1.0882356 0.73875354 1.1029446 -390.4072 0 324500 -390.4072 -390.4072 -0.13722212 -0.12299784 -0.17921496 -0.10945357 -390.4072 0 324600 -390.4072 -390.4072 0.86513582 0.27424697 1.2805847 1.0405758 -390.4072 0 324700 -390.4072 -390.4072 0.090359061 0.14359741 0.078731168 0.048748601 -390.4072 0 324800 -390.4072 -390.4072 -0.013014992 -0.0045223433 -0.025188983 -0.0093336493 -390.4072 0 324900 -390.4072 -390.4072 0.02030804 0.0019754459 0.039275649 0.019673025 -390.4072 0 325000 -390.4072 -390.4072 0.011612104 0.013301285 0.0029443131 0.018590713 -390.4072 0 325037 -390.4072 -390.4072 -0.0013623554 -0.0034859438 -0.0038241561 0.0032230337 -390.4072 0 Loop time of 0.913329 on 1 procs for 884 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.406828251 -390.407196848 -390.407196848 Force two-norm initial, final = 0.214069 7.99063e-06 Force max component initial, final = 0.153265 4.61125e-06 Final line search alpha, max atom move = 1 4.61125e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75514 | 0.75514 | 0.75514 | 0.0 | 82.68 Neigh | 0.028132 | 0.028132 | 0.028132 | 0.0 | 3.08 Comm | 0.036828 | 0.036828 | 0.036828 | 0.0 | 4.03 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.12 Other | | 0.09198 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325037 -390.41298 -390.41298 -126.41328 -168.2865 -30.878941 -180.07441 -390.41298 0 325100 -390.41376 -390.41376 -3.9444446 -6.2303843 -1.6857895 -3.9171598 -390.41376 0 325200 -390.4138 -390.4138 -1.6547164 -3.76615 2.4236688 -3.621668 -390.4138 0 325300 -390.41381 -390.41381 -1.7671109 -1.5004881 -2.4537467 -1.347098 -390.41381 0 325400 -390.41381 -390.41381 -0.1852321 -0.15331164 -0.19423471 -0.20814996 -390.41381 0 325500 -390.41381 -390.41381 -0.50001023 -0.52460925 -0.72461842 -0.25080302 -390.41381 0 325600 -390.41381 -390.41381 -0.43241333 -0.85704756 -0.38040403 -0.059788392 -390.41381 0 325678 -390.41381 -390.41381 -0.013049185 -0.02077745 -0.012206702 -0.0061634023 -390.41381 0 Loop time of 0.700905 on 1 procs for 641 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412983617 -390.413813555 -390.413813555 Force two-norm initial, final = 0.309714 3.65265e-05 Force max component initial, final = 0.217151 2.50529e-05 Final line search alpha, max atom move = 1 2.50529e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53707 | 0.53707 | 0.53707 | 0.0 | 76.63 Neigh | 0.063002 | 0.063002 | 0.063002 | 0.0 | 8.99 Comm | 0.033998 | 0.033998 | 0.033998 | 0.0 | 4.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.066 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325678 -390.42533 -390.42533 -128.48394 -167.15202 -29.211697 -189.08809 -390.42533 0 325700 -390.42614 -390.42614 47.226045 34.086381 75.165947 32.425807 -390.42614 0 325800 -390.4263 -390.4263 1.1039982 -0.53454166 4.0595481 -0.2130117 -390.4263 0 325900 -390.42631 -390.42631 -2.8172151 -1.6479012 -5.8733582 -0.93038586 -390.42631 0 326000 -390.42631 -390.42631 -0.079867415 0.17188115 -0.43653928 0.025055881 -390.42631 0 326100 -390.42631 -390.42631 0.67594256 0.72873536 0.7608857 0.53820661 -390.42631 0 326200 -390.42631 -390.42631 0.0053661117 -0.14460997 0.064003109 0.096705195 -390.42631 0 326300 -390.42631 -390.42631 -0.058235284 0.011745606 -0.091821334 -0.094630125 -390.42631 0 326400 -390.42631 -390.42631 0.0030118316 0.0062966047 -0.0064411711 0.0091800611 -390.42631 0 326487 -390.42631 -390.42631 -0.00051582087 -0.00054812922 -0.00057275022 -0.00042658318 -390.42631 0 Loop time of 1.11253 on 1 procs for 809 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425326351 -390.426309108 -390.426309108 Force two-norm initial, final = 0.318791 1.17053e-06 Force max component initial, final = 0.22796 6.90253e-07 Final line search alpha, max atom move = 1 6.90253e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92188 | 0.92188 | 0.92188 | 0.0 | 82.86 Neigh | 0.024455 | 0.024455 | 0.024455 | 0.0 | 2.20 Comm | 0.082049 | 0.082049 | 0.082049 | 0.0 | 7.38 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.08 Other | | 0.08307 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326487 -390.44183 -390.44183 -99.067408 -97.614841 -20.003421 -179.58396 -390.44183 0 326500 -390.44273 -390.44273 3.8115406 16.377503 -3.7373131 -1.2055683 -390.44273 0 326600 -390.44284 -390.44284 1.5985732 6.2207105 -1.0608256 -0.36416546 -390.44284 0 326700 -390.44285 -390.44285 2.833095 4.3064015 3.7298012 0.46308241 -390.44285 0 326800 -390.44285 -390.44285 0.1590047 0.11960425 0.16766744 0.1897424 -390.44285 0 326900 -390.44285 -390.44285 -0.0063263804 -0.047094316 0.081569507 -0.053454333 -390.44285 0 327000 -390.44285 -390.44285 -0.015019556 -0.0098307329 -0.00205958 -0.033168356 -390.44285 0 327100 -390.44285 -390.44285 -0.0040733499 -0.002857215 -0.0022525473 -0.0071102874 -390.44285 0 327200 -390.44285 -390.44285 -0.010947888 -0.01605705 -0.0022554553 -0.014531159 -390.44285 0 327300 -390.44285 -390.44285 -0.0091611115 -0.014149018 -0.013182422 -0.00015189465 -390.44285 0 327400 -390.44285 -390.44285 -0.0016918906 -0.0034261107 -0.0015805248 -6.903631e-05 -390.44285 0 327500 -390.44285 -390.44285 -0.0014731601 -0.0014681191 -0.00096568876 -0.0019856724 -390.44285 0 327600 -390.44285 -390.44285 0.0019015803 0.00012218629 0.0041481727 0.0014343817 -390.44285 0 327700 -390.44285 -390.44285 1.3392519e-06 -3.2465505e-06 5.1212272e-06 2.1430789e-06 -390.44285 0 327800 -390.44285 -390.44285 4.4087604e-07 -1.9650509e-06 2.3492881e-06 9.3839097e-07 -390.44285 0 327801 -390.44285 -390.44285 -1.270753e-06 -1.5707184e-06 -1.2170019e-06 -1.0245387e-06 -390.44285 0 Loop time of 1.79132 on 1 procs for 1314 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44183315 -390.44285445 -390.44285445 Force two-norm initial, final = 0.264435 2.89052e-09 Force max component initial, final = 0.216444 1.89286e-09 Final line search alpha, max atom move = 1 1.89286e-09 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4375 | 1.4375 | 1.4375 | 0.0 | 80.25 Neigh | 0.038083 | 0.038083 | 0.038083 | 0.0 | 2.13 Comm | 0.049057 | 0.049057 | 0.049057 | 0.0 | 2.74 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.02 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.08 Other | | 0.265 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327801 -390.45987 -390.45987 -56.736296 -36.740122 -8.042095 -125.42667 -390.45987 0 327900 -390.46069 -390.46069 5.4597864 9.678457 3.3854048 3.3154974 -390.46069 0 328000 -390.4607 -390.4607 0.3747724 0.69237943 0.15116417 0.28077358 -390.4607 0 328100 -390.4607 -390.4607 -0.26903551 -0.55696704 -0.19223856 -0.057900934 -390.4607 0 328200 -390.4607 -390.4607 0.050617751 0.068605311 -0.10331167 0.18655961 -390.4607 0 328300 -390.4607 -390.4607 0.049960668 0.012057969 0.046708259 0.091115775 -390.4607 0 328355 -390.4607 -390.4607 -0.0033600178 0.00018018048 -0.018087233 0.0078269991 -390.4607 0 Loop time of 0.559029 on 1 procs for 554 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459873525 -390.460697714 -390.460697714 Force two-norm initial, final = 0.177712 2.42042e-05 Force max component initial, final = 0.151143 2.17914e-05 Final line search alpha, max atom move = 1 2.17914e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43942 | 0.43942 | 0.43942 | 0.0 | 78.60 Neigh | 0.024588 | 0.024588 | 0.024588 | 0.0 | 4.40 Comm | 0.016123 | 0.016123 | 0.016123 | 0.0 | 2.88 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.11 Other | | 0.07817 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328355 -390.47689 -390.47689 -75.923852 -23.438242 -2.0188146 -202.3145 -390.47689 0 328400 -390.47788 -390.47788 52.004761 39.453774 80.452848 36.10766 -390.47788 0 328500 -390.47802 -390.47802 -1.4593804 -1.8588117 -2.7543158 0.2349862 -390.47802 0 328600 -390.47803 -390.47803 -0.43469178 -1.3937404 -0.55267408 0.64233915 -390.47803 0 328700 -390.47803 -390.47803 14.126825 14.793956 17.399885 10.186635 -390.47803 0 328800 -390.47803 -390.47803 0.35645845 0.34555232 0.57645131 0.14737173 -390.47803 0 328900 -390.47803 -390.47803 0.27247867 -0.22975901 0.31352838 0.73366664 -390.47803 0 329000 -390.47803 -390.47803 -0.0052610626 -0.010915805 0.020432136 -0.025299519 -390.47803 0 329100 -390.47803 -390.47803 -0.093259052 -0.18326738 -0.076328464 -0.020181313 -390.47803 0 329200 -390.47803 -390.47803 -0.029364487 -0.041634484 -0.021528309 -0.024930667 -390.47803 0 329300 -390.47803 -390.47803 0.013735975 0.01027819 -0.013999821 0.044929556 -390.47803 0 329400 -390.47803 -390.47803 0.00041658224 0.0014856391 0.00038970567 -0.00062559805 -390.47803 0 329500 -390.47803 -390.47803 -3.9468125e-06 1.3852698e-05 -1.9619983e-05 -6.0731526e-06 -390.47803 0 329600 -390.47803 -390.47803 1.2219117e-06 1.2241807e-06 1.4072243e-06 1.0343301e-06 -390.47803 0 329700 -390.47803 -390.47803 -1.4796782e-07 -1.9392771e-07 -1.4535856e-07 -1.046172e-07 -390.47803 0 329788 -390.47803 -390.47803 5.2156411e-09 1.0761799e-09 -4.9539775e-09 1.9524721e-08 -390.47803 0 Loop time of 1.88778 on 1 procs for 1433 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476892837 -390.478029671 -390.478029671 Force two-norm initial, final = 0.257423 2.49326e-11 Force max component initial, final = 0.243761 2.35294e-11 Final line search alpha, max atom move = 1 2.35294e-11 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5726 | 1.5726 | 1.5726 | 0.0 | 83.30 Neigh | 0.045864 | 0.045864 | 0.045864 | 0.0 | 2.43 Comm | 0.041966 | 0.041966 | 0.041966 | 0.0 | 2.22 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.02 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.09 Other | | 0.2253 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329788 -390.49284 -390.49284 -21.823833 31.886905 16.076322 -113.43473 -390.49284 0 329800 -390.49308 -390.49308 40.35173 49.173342 -11.738086 83.619935 -390.49308 0 329900 -390.4932 -390.4932 0.52667457 0.91270038 1.1464982 -0.47917482 -390.4932 0 330000 -390.49321 -390.49321 0.53135655 1.0267829 0.31754502 0.24974176 -390.49321 0 330100 -390.49321 -390.49321 -0.19489503 -0.15564611 -0.55205504 0.12301605 -390.49321 0 330200 -390.49321 -390.49321 -0.0087009219 0.14885862 -0.020317955 -0.15464343 -390.49321 0 330300 -390.49321 -390.49321 0.036547313 0.085476771 -0.0072145321 0.0313797 -390.49321 0 330400 -390.49321 -390.49321 -0.000596295 -0.00057066893 0.0010665157 -0.0022847318 -390.49321 0 330418 -390.49321 -390.49321 0.00029747153 0.0026215814 -0.014739502 0.013010336 -390.49321 0 Loop time of 1.00982 on 1 procs for 630 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492837673 -390.493211143 -390.493211143 Force two-norm initial, final = 0.150719 2.40436e-05 Force max component initial, final = 0.136633 1.77501e-05 Final line search alpha, max atom move = 1 1.77501e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82408 | 0.82408 | 0.82408 | 0.0 | 81.61 Neigh | 0.03933 | 0.03933 | 0.03933 | 0.0 | 3.89 Comm | 0.049758 | 0.049758 | 0.049758 | 0.0 | 4.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.08 Other | | 0.09572 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330418 -390.50108 -390.50108 0.99001188 51.249803 31.864949 -80.144716 -390.50108 0 330500 -390.50115 -390.50115 0.56536019 0.030321074 1.4570486 0.20871086 -390.50115 0 330600 -390.50115 -390.50115 -2.1173902 -5.7790451 0.94921976 -1.5223451 -390.50115 0 330700 -390.50115 -390.50115 -0.074440909 -0.07259476 -0.10420985 -0.046518117 -390.50115 0 330800 -390.50115 -390.50115 0.051931555 0.05761544 0.11105641 -0.012877183 -390.50115 0 330900 -390.50115 -390.50115 0.020157201 0.022264808 0.023118676 0.015088119 -390.50115 0 331000 -390.50115 -390.50115 -0.030503978 -0.033670705 -0.029348466 -0.028492763 -390.50115 0 331100 -390.50115 -390.50115 -0.0047642233 -0.0095974012 0.0039501525 -0.0086454212 -390.50115 0 331200 -390.50115 -390.50115 0.0023079721 0.0033994382 0.012685828 -0.0091613494 -390.50115 0 331300 -390.50115 -390.50115 0.0025595685 0.0047764318 0.0019234313 0.00097884253 -390.50115 0 331400 -390.50115 -390.50115 5.8541564e-05 0.00020361232 -0.00014371886 0.00011573123 -390.50115 0 331500 -390.50115 -390.50115 0.0003460732 0.00035042181 0.00031477642 0.00037302136 -390.50115 0 331505 -390.50115 -390.50115 7.7526046e-07 2.3658678e-05 5.8241399e-06 -2.7157036e-05 -390.50115 0 Loop time of 1.58958 on 1 procs for 1087 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501083101 -390.501147457 -390.501147457 Force two-norm initial, final = 0.121459 6.48403e-08 Force max component initial, final = 0.0965233 3.27128e-08 Final line search alpha, max atom move = 1 3.27128e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3325 | 1.3325 | 1.3325 | 0.0 | 83.83 Neigh | 0.010103 | 0.010103 | 0.010103 | 0.0 | 0.64 Comm | 0.066407 | 0.066407 | 0.066407 | 0.0 | 4.18 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.07 Other | | 0.1792 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331505 -390.49715 -390.49715 61.173536 74.629085 60.275298 48.616225 -390.49715 0 331600 -390.49734 -390.49734 -1.4881312 -1.4686525 -1.6773252 -1.3184158 -390.49734 0 331700 -390.49734 -390.49734 -0.29594702 -0.63585453 -0.19607886 -0.055907659 -390.49734 0 331800 -390.49734 -390.49734 -0.013210006 -0.024281551 -0.0046454409 -0.010703026 -390.49734 0 331900 -390.49734 -390.49734 -0.0078917582 -0.0077993028 -0.0075535935 -0.0083223781 -390.49734 0 332000 -390.49734 -390.49734 -0.0068366349 -0.0095601691 0.0009846962 -0.011934432 -390.49734 0 332100 -390.49734 -390.49734 -0.001891813 -0.0014259618 -0.00054829614 -0.0037011811 -390.49734 0 332200 -390.49734 -390.49734 -0.0056529621 -0.0039099657 -0.0084248551 -0.0046240656 -390.49734 0 332241 -390.49734 -390.49734 -0.0013295469 -0.0096588194 -0.0015657677 0.0072359464 -390.49734 0 Loop time of 0.831445 on 1 procs for 736 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497145507 -390.497343471 -390.497343471 Force two-norm initial, final = 0.137507 1.47471e-05 Force max component initial, final = 0.0898798 1.16331e-05 Final line search alpha, max atom move = 1 1.16331e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69736 | 0.69736 | 0.69736 | 0.0 | 83.87 Neigh | 0.031513 | 0.031513 | 0.031513 | 0.0 | 3.79 Comm | 0.016429 | 0.016429 | 0.016429 | 0.0 | 1.98 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.09 Other | | 0.08528 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332241 -390.48101 -390.48101 117.41771 97.110083 85.156205 169.98685 -390.48101 0 332300 -390.48217 -390.48217 1.1668211 2.1404682 -1.2149703 2.5749654 -390.48217 0 332400 -390.48225 -390.48225 1.2858648 1.1033738 1.5393162 1.2149045 -390.48225 0 332500 -390.48225 -390.48225 0.21695148 1.14724 0.02533777 -0.52172333 -390.48225 0 332600 -390.48226 -390.48226 0.23865646 0.20927708 0.22394275 0.28274953 -390.48226 0 332700 -390.48226 -390.48226 0.025206891 0.021617263 0.023205814 0.030797597 -390.48226 0 332800 -390.48226 -390.48226 0.044786249 0.073997334 0.078403455 -0.018042041 -390.48226 0 332900 -390.48226 -390.48226 0.006223341 0.0060834743 0.0051298042 0.0074567445 -390.48226 0 333000 -390.48226 -390.48226 0.0084144837 0.0060035638 0.0095614453 0.0096784421 -390.48226 0 333100 -390.48226 -390.48226 0.0026608707 0.0016658705 0.0047804027 0.001536339 -390.48226 0 333147 -390.48226 -390.48226 -0.0065591792 -0.0071923546 -0.0054458097 -0.0070393734 -390.48226 0 Loop time of 0.925488 on 1 procs for 906 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481010033 -390.482255332 -390.482255332 Force two-norm initial, final = 0.277693 1.45326e-05 Force max component initial, final = 0.204744 8.66564e-06 Final line search alpha, max atom move = 1 8.66564e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72375 | 0.72375 | 0.72375 | 0.0 | 78.20 Neigh | 0.04522 | 0.04522 | 0.04522 | 0.0 | 4.89 Comm | 0.039201 | 0.039201 | 0.039201 | 0.0 | 4.24 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.1163 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333147 -390.45756 -390.45756 126.86712 69.567706 72.570799 238.46284 -390.45756 0 333200 -390.45962 -390.45962 -8.6079739 -9.2330605 -1.6626386 -14.928223 -390.45962 0 333300 -390.45973 -390.45973 1.5522386 1.2668745 2.2737104 1.1161308 -390.45973 0 333400 -390.45974 -390.45974 -2.4748493 -1.373473 -4.4314259 -1.6196491 -390.45974 0 333500 -390.45974 -390.45974 -0.29368307 -0.090281496 -0.044283694 -0.74648402 -390.45974 0 333600 -390.45974 -390.45974 -3.8093161e-08 -0.0041318957 -0.031087976 0.035219757 -390.45974 0 333700 -390.45974 -390.45974 -0.064371711 -0.16337053 -0.088447714 0.05870311 -390.45974 0 333800 -390.45974 -390.45974 -0.0037585579 -0.010732531 -0.0031556245 0.0026124823 -390.45974 0 333900 -390.45974 -390.45974 0.0038014002 -0.020196649 0.014750253 0.016850596 -390.45974 0 334000 -390.45974 -390.45974 0.0012664568 -0.0030821215 0.0037117078 0.0031697842 -390.45974 0 334100 -390.45974 -390.45974 -0.0013490509 -0.0030744595 -0.0006487404 -0.00032395274 -390.45974 0 334200 -390.45974 -390.45974 0.00057751522 0.00027096593 0.00091824027 0.00054333946 -390.45974 0 334300 -390.45974 -390.45974 7.7542541e-06 6.9659302e-06 9.6117136e-06 6.6851185e-06 -390.45974 0 334400 -390.45974 -390.45974 9.1132481e-09 -2.2712783e-07 3.7517611e-07 -1.2070854e-07 -390.45974 0 334500 -390.45974 -390.45974 5.7673227e-09 5.5118656e-09 9.4435768e-09 2.3465258e-09 -390.45974 0 334561 -390.45974 -390.45974 -2.2726904e-10 4.7729471e-10 1.0936194e-09 -2.2527212e-09 -390.45974 0 Loop time of 2.26999 on 1 procs for 1414 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457558533 -390.459740299 -390.459740299 Force two-norm initial, final = 0.342261 3.20724e-12 Force max component initial, final = 0.287298 2.71375e-12 Final line search alpha, max atom move = 1 2.71375e-12 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8193 | 1.8193 | 1.8193 | 0.0 | 80.14 Neigh | 0.078111 | 0.078111 | 0.078111 | 0.0 | 3.44 Comm | 0.079193 | 0.079193 | 0.079193 | 0.0 | 3.49 Output | 0.015949 | 0.015949 | 0.015949 | 0.0 | 0.70 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.07 Other | | 0.2759 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334561 -390.42877 -390.42877 159.2168 51.078797 68.026967 358.54465 -390.42877 0 334600 -390.43179 -390.43179 -28.149331 -74.267193 -35.292395 25.111595 -390.43179 0 334700 -390.43206 -390.43206 1.9266344 3.8054409 1.26659 0.70787216 -390.43206 0 334800 -390.43212 -390.43212 2.0653575 4.8549772 1.3571086 -0.016013424 -390.43212 0 334900 -390.43213 -390.43213 1.1330916 1.1345953 0.84766462 1.4170149 -390.43213 0 335000 -390.43213 -390.43213 0.99995797 2.4872891 0.88361876 -0.3710339 -390.43213 0 335100 -390.43213 -390.43213 -0.41388564 -0.5019347 -0.6510928 -0.088629414 -390.43213 0 335200 -390.43213 -390.43213 -0.20358502 -0.19118252 -0.30967073 -0.10990182 -390.43213 0 335300 -390.43213 -390.43213 0.1256455 0.12306432 0.1547201 0.099152095 -390.43213 0 335400 -390.43213 -390.43213 -0.037871504 -0.041432756 -0.041539177 -0.03064258 -390.43213 0 335500 -390.43213 -390.43213 0.00041184296 0.0020775671 0.00063056316 -0.0014726014 -390.43213 0 335600 -390.43213 -390.43213 -0.0027434343 -0.0032028934 -0.002410055 -0.0026173546 -390.43213 0 335700 -390.43213 -390.43213 3.7935743e-05 4.496229e-05 3.2715948e-05 3.612899e-05 -390.43213 0 335800 -390.43213 -390.43213 4.5608318e-06 7.4189223e-06 5.218762e-06 1.0448112e-06 -390.43213 0 335900 -390.43213 -390.43213 1.3350011e-07 1.7038227e-07 1.4994824e-07 8.0169808e-08 -390.43213 0 335936 -390.43213 -390.43213 4.9700353e-09 6.4145701e-09 -3.9814768e-09 1.2477013e-08 -390.43213 0 Loop time of 2.34202 on 1 procs for 1375 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42877414 -390.432131015 -390.432131015 Force two-norm initial, final = 0.476339 2.79718e-11 Force max component initial, final = 0.432099 1.5034e-11 Final line search alpha, max atom move = 1 1.5034e-11 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7741 | 1.7741 | 1.7741 | 0.0 | 75.75 Neigh | 0.27305 | 0.27305 | 0.27305 | 0.0 | 11.66 Comm | 0.07028 | 0.07028 | 0.07028 | 0.0 | 3.00 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.07 Other | | 0.2227 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 236 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335936 -390.4 -390.4 199.72954 74.873527 95.183389 429.1317 -390.4 0 336000 -390.40371 -390.40371 -64.202903 -124.44431 -62.653421 -5.5109805 -390.40371 0 336100 -390.40393 -390.40393 -1.6647657 5.2131426 -7.5423433 -2.6650963 -390.40393 0 336200 -390.40396 -390.40396 5.0711613 -1.9479674 7.1114273 10.050024 -390.40396 0 336300 -390.40398 -390.40398 0.63648946 0.59819455 0.63619801 0.67507581 -390.40398 0 336400 -390.40398 -390.40398 -0.087730245 -0.34866537 -0.48378916 0.56926379 -390.40398 0 336500 -390.40398 -390.40398 0.0026965701 -0.058148606 0.043810823 0.022427494 -390.40398 0 336600 -390.40399 -390.40399 -0.22221611 -0.32003044 -0.050501073 -0.29611681 -390.40399 0 336700 -390.40399 -390.40399 0.043354079 0.056612778 0.044287873 0.029161587 -390.40399 0 336800 -390.40399 -390.40399 0.0082058566 0.023870418 0.006589342 -0.0058421903 -390.40399 0 336900 -390.40399 -390.40399 0.00064909757 1.1982642e-05 0.0026897237 -0.00075441363 -390.40399 0 337000 -390.40399 -390.40399 -0.00018917037 0.0002925959 -0.00024056226 -0.00061954474 -390.40399 0 337100 -390.40399 -390.40399 3.1873408e-07 2.2904282e-06 -6.0689072e-06 4.7346813e-06 -390.40399 0 337200 -390.40399 -390.40399 -6.3774251e-07 -8.0186388e-07 -6.6274053e-07 -4.4862312e-07 -390.40399 0 337300 -390.40399 -390.40399 -4.8903775e-09 -4.6377935e-09 -1.2210249e-08 2.17691e-09 -390.40399 0 337329 -390.40399 -390.40399 -1.5626702e-08 -1.7225506e-08 -1.1342274e-08 -1.8312325e-08 -390.40399 0 Loop time of 1.69516 on 1 procs for 1393 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399998603 -390.403985043 -390.403985043 Force two-norm initial, final = 0.56888 3.37302e-11 Force max component initial, final = 0.51738 2.20739e-11 Final line search alpha, max atom move = 1 2.20739e-11 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3252 | 1.3252 | 1.3252 | 0.0 | 78.18 Neigh | 0.12103 | 0.12103 | 0.12103 | 0.0 | 7.14 Comm | 0.053506 | 0.053506 | 0.053506 | 0.0 | 3.16 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.018009 | 0.018009 | 0.018009 | 0.0 | 1.06 Other | | 0.1772 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 218 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337329 -390.37453 -390.37453 188.61349 87.012298 46.139189 432.68899 -390.37453 0 337400 -390.37813 -390.37813 -39.504367 2.4578663 -39.025723 -81.945245 -390.37813 0 337500 -390.37838 -390.37838 -0.13794031 7.5734577 -1.5397192 -6.4475594 -390.37838 0 337600 -390.37841 -390.37841 2.3355931 7.6784032 2.0018301 -2.6734539 -390.37841 0 337700 -390.37844 -390.37844 2.5652708 3.9165853 2.9294006 0.84982658 -390.37844 0 337800 -390.37844 -390.37844 -0.086435495 2.8554188 -0.74127197 -2.3734533 -390.37844 0 337900 -390.37844 -390.37844 0.40492848 -0.009945312 0.32644601 0.89828475 -390.37844 0 338000 -390.37844 -390.37844 -0.043629095 -0.18098577 -0.039183799 0.089282287 -390.37844 0 338100 -390.37844 -390.37844 0.077661875 0.0948412 0.30202905 -0.16388462 -390.37844 0 338200 -390.37844 -390.37844 0.061236962 -0.46853501 0.49362031 0.15862559 -390.37844 0 338300 -390.37844 -390.37844 0.00044023174 -0.015494138 0.016139392 0.00067544175 -390.37844 0 338400 -390.37844 -390.37844 -0.00022656685 -0.00037907923 -0.00019809617 -0.00010252514 -390.37844 0 338500 -390.37844 -390.37844 -3.9251699e-07 7.0191131e-07 -9.3353187e-07 -9.4593042e-07 -390.37844 0 338503 -390.37844 -390.37844 2.3353883e-07 -7.6280194e-09 5.6373393e-08 6.518711e-07 -390.37844 0 Loop time of 0.999952 on 1 procs for 1174 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37453333 -390.378439018 -390.378439018 Force two-norm initial, final = 0.564423 7.31488e-09 Force max component initial, final = 0.52189 1.92792e-09 Final line search alpha, max atom move = 1 1.92792e-09 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7373 | 0.7373 | 0.7373 | 0.0 | 73.73 Neigh | 0.14439 | 0.14439 | 0.14439 | 0.0 | 14.44 Comm | 0.033298 | 0.033298 | 0.033298 | 0.0 | 3.33 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.11 Other | | 0.0836 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 308 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338503 -390.3534 -390.3534 181.68779 130.82437 48.674224 365.56477 -390.3534 0 338600 -390.35609 -390.35609 -7.1313441 -17.387134 -0.73774972 -3.2691487 -390.35609 0 338700 -390.35613 -390.35613 -11.100656 -16.606605 -9.9402059 -6.7551573 -390.35613 0 338800 -390.35614 -390.35614 13.538925 27.177514 11.817769 1.6214926 -390.35614 0 338900 -390.35615 -390.35615 -0.18850319 -0.097602637 -0.23899206 -0.22891487 -390.35615 0 339000 -390.35615 -390.35615 -0.11298537 -0.77261456 0.13877871 0.29487974 -390.35615 0 339100 -390.35615 -390.35615 0.15183026 0.033977176 0.23242904 0.18908457 -390.35615 0 339200 -390.35615 -390.35615 0.018081561 0.29838259 -0.11020311 -0.13393479 -390.35615 0 339300 -390.35615 -390.35615 -0.003380609 0.019416123 -0.006454273 -0.023103676 -390.35615 0 339400 -390.35615 -390.35615 -0.018088507 -0.15800757 0.037412922 0.066329127 -390.35615 0 339500 -390.35615 -390.35615 0.0055955836 0.0018129789 -0.0044734385 0.01944721 -390.35615 0 339572 -390.35615 -390.35615 -0.0025968133 -0.002322075 -0.0020428874 -0.0034254776 -390.35615 0 Loop time of 0.978133 on 1 procs for 1069 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.353400858 -390.356151891 -390.356151891 Force two-norm initial, final = 0.499598 7.00793e-06 Force max component initial, final = 0.441112 4.13314e-06 Final line search alpha, max atom move = 1 4.13314e-06 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73886 | 0.73886 | 0.73886 | 0.0 | 75.54 Neigh | 0.059829 | 0.059829 | 0.059829 | 0.0 | 6.12 Comm | 0.043643 | 0.043643 | 0.043643 | 0.0 | 4.46 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.11 Other | | 0.1346 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 175 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339572 -390.33543 -390.33543 136.15209 68.033733 23.237268 317.18528 -390.33543 0 339600 -390.33738 -390.33738 -129.90292 -158.89538 -91.884934 -138.92845 -390.33738 0 339700 -390.33754 -390.33754 3.3563377 6.6841032 2.7326853 0.65222471 -390.33754 0 339800 -390.33756 -390.33756 12.21646 5.298117 13.172982 18.178282 -390.33756 0 339900 -390.33756 -390.33756 -1.976106 -0.65825162 -4.1516404 -1.1184259 -390.33756 0 340000 -390.33756 -390.33756 0.53829832 0.33566921 0.25070404 1.0285217 -390.33756 0 340100 -390.33756 -390.33756 -0.12997729 -0.1293327 -0.28681827 0.026219088 -390.33756 0 340200 -390.33756 -390.33756 0.028019728 0.061195852 0.023657616 -0.00079428519 -390.33756 0 340300 -390.33756 -390.33756 0.063971551 -0.10490394 0.078176006 0.21864259 -390.33756 0 340400 -390.33756 -390.33756 -0.033541068 -0.053517704 -0.0012399191 -0.045865581 -390.33756 0 340500 -390.33756 -390.33756 0.077306135 0.045440221 0.23575515 -0.049276969 -390.33756 0 340546 -390.33756 -390.33756 0.023615385 0.011973052 0.058888088 -1.4985027e-05 -390.33756 0 Loop time of 0.827939 on 1 procs for 974 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335432635 -390.337564836 -390.337564836 Force two-norm initial, final = 0.417685 7.59552e-05 Force max component initial, final = 0.382857 7.11055e-05 Final line search alpha, max atom move = 1 7.11055e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63416 | 0.63416 | 0.63416 | 0.0 | 76.59 Neigh | 0.083261 | 0.083261 | 0.083261 | 0.0 | 10.06 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 3.12 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.11 Other | | 0.08356 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 177 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340546 -390.3186 -390.3186 111.52705 44.586188 12.941256 277.0537 -390.3186 0 340600 -390.32002 -390.32002 -8.4226014 2.2236513 -7.9613068 -19.530149 -390.32002 0 340700 -390.3201 -390.3201 -4.8804666 -2.9279693 -5.4076693 -6.3057613 -390.3201 0 340800 -390.32012 -390.32012 3.2882185 4.3220256 2.9230054 2.6196245 -390.32012 0 340900 -390.32012 -390.32012 -0.29345394 -0.86155449 -0.13869539 0.11988805 -390.32012 0 341000 -390.32012 -390.32012 -0.0052020616 0.06063616 -0.01619117 -0.060051175 -390.32012 0 341100 -390.32012 -390.32012 -0.0072076305 -0.0095927709 0.014663368 -0.026693489 -390.32012 0 341200 -390.32012 -390.32012 0.0042875931 0.0048867288 0.015270563 -0.0072945121 -390.32012 0 341300 -390.32012 -390.32012 0.0017216366 0.0020509082 0.0016915576 0.0014224438 -390.32012 0 341335 -390.32012 -390.32012 -0.0052357297 -0.0089239695 -0.0032057683 -0.0035774514 -390.32012 0 Loop time of 0.93545 on 1 procs for 789 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.318599331 -390.320123164 -390.320123164 Force two-norm initial, final = 0.360751 1.57353e-05 Force max component initial, final = 0.3345 1.07765e-05 Final line search alpha, max atom move = 1 1.07765e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7017 | 0.7017 | 0.7017 | 0.0 | 75.01 Neigh | 0.11984 | 0.11984 | 0.11984 | 0.0 | 12.81 Comm | 0.044033 | 0.044033 | 0.044033 | 0.0 | 4.71 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.08 Other | | 0.06899 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 222 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341335 -390.30333 -390.30333 84.06621 44.083227 -19.480733 227.59614 -390.30333 0 341400 -390.30428 -390.30428 7.7218143 -36.856398 11.017889 49.003952 -390.30428 0 341500 -390.30433 -390.30433 0.96164126 -7.2195947 2.8692532 7.2352652 -390.30433 0 341600 -390.30434 -390.30434 -0.76912573 7.2688007 -2.3124797 -7.2636982 -390.30434 0 341700 -390.30434 -390.30434 2.6724934 2.49129 2.7688091 2.757381 -390.30434 0 341800 -390.30434 -390.30434 -1.2148844 -3.832776 -2.1355423 2.3236652 -390.30434 0 341900 -390.30434 -390.30434 0.065054969 0.095027795 -0.15155074 0.25168785 -390.30434 0 342000 -390.30434 -390.30434 -0.0435338 -0.099741316 -0.040539136 0.0096790534 -390.30434 0 342100 -390.30434 -390.30434 -0.0086707431 -0.0038225519 0.0031036078 -0.025293285 -390.30434 0 342151 -390.30434 -390.30434 0.0034929603 -0.011725807 0.023051087 -0.00084639908 -390.30434 0 Loop time of 0.597967 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303333742 -390.304344727 -390.304344727 Force two-norm initial, final = 0.298366 4.01555e-05 Force max component initial, final = 0.274842 2.78431e-05 Final line search alpha, max atom move = 1 2.78431e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44544 | 0.44544 | 0.44544 | 0.0 | 74.49 Neigh | 0.071443 | 0.071443 | 0.071443 | 0.0 | 11.95 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 3.77 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.13 Other | | 0.05764 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 213 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342151 -390.29115 -390.29115 64.303396 56.537004 -48.52785 184.90103 -390.29115 0 342200 -390.29177 -390.29177 26.870902 15.099364 -3.599654 69.112997 -390.29177 0 342300 -390.29181 -390.29181 3.5778382 4.8859625 3.4048384 2.4427137 -390.29181 0 342400 -390.29182 -390.29182 -0.64975851 -3.0701982 0.43101602 0.68990662 -390.29182 0 342500 -390.29182 -390.29182 0.30725335 0.53232961 0.23983151 0.14959893 -390.29182 0 342600 -390.29182 -390.29182 -2.5113106 -5.7716296 -1.3065849 -0.45571737 -390.29182 0 342700 -390.29182 -390.29182 -0.045624713 -0.24301158 0.039584582 0.066552859 -390.29182 0 342800 -390.29182 -390.29182 -0.32506746 -0.48001356 -0.29034135 -0.20484746 -390.29182 0 342900 -390.29182 -390.29182 0.023847649 0.044888755 -0.10364586 0.13030005 -390.29182 0 342919 -390.29182 -390.29182 0.050239671 0.092023264 0.03422644 0.024469309 -390.29182 0 Loop time of 0.628741 on 1 procs for 768 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.29114563 -390.291818541 -390.291818541 Force two-norm initial, final = 0.254071 0.000123084 Force max component initial, final = 0.223319 0.000111157 Final line search alpha, max atom move = 1 0.000111157 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51244 | 0.51244 | 0.51244 | 0.0 | 81.50 Neigh | 0.03427 | 0.03427 | 0.03427 | 0.0 | 5.45 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 2.86 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.11 Other | | 0.06316 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342919 -390.28293 -390.28293 68.004463 98.049734 -38.934506 144.89816 -390.28293 0 343000 -390.28332 -390.28332 6.0371904 4.3316149 9.9965166 3.7834398 -390.28332 0 343100 -390.28334 -390.28334 -2.4917882 -3.7031033 -1.4733505 -2.2989108 -390.28334 0 343200 -390.28334 -390.28334 -2.3133523 -3.3708625 -1.4439252 -2.1252692 -390.28334 0 343300 -390.28334 -390.28334 4.5483548 6.2648185 3.2412094 4.1390366 -390.28334 0 343400 -390.28334 -390.28334 1.0218946 1.1947417 1.038804 0.83213819 -390.28334 0 343500 -390.28334 -390.28334 0.23161568 0.099639999 0.47356843 0.12163863 -390.28334 0 343600 -390.28334 -390.28334 0.007822026 0.0049615604 0.016655757 0.001848761 -390.28334 0 343700 -390.28334 -390.28334 0.0024728514 0.0012112301 0.0069436811 -0.000736357 -390.28334 0 343800 -390.28334 -390.28334 0.00062673762 0.001446116 0.0016171718 -0.001183075 -390.28334 0 343900 -390.28334 -390.28334 5.52007e-05 0.00046530018 0.00075187713 -0.0010515752 -390.28334 0 343936 -390.28334 -390.28334 0.00048469854 0.00077047633 -0.00079009508 0.0014737144 -390.28334 0 Loop time of 0.811557 on 1 procs for 1017 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282933982 -390.283343886 -390.283343886 Force two-norm initial, final = 0.225509 3.04165e-06 Force max component initial, final = 0.175033 1.7802e-06 Final line search alpha, max atom move = 1 1.7802e-06 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67327 | 0.67327 | 0.67327 | 0.0 | 82.96 Neigh | 0.017606 | 0.017606 | 0.017606 | 0.0 | 2.17 Comm | 0.03759 | 0.03759 | 0.03759 | 0.0 | 4.63 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.11 Other | | 0.08199 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343936 -390.2793 -390.2793 80.576436 154.02052 -26.603696 114.31248 -390.2793 0 344000 -390.27952 -390.27952 1.1228037 -1.213008 6.6349724 -2.0535533 -390.27952 0 344100 -390.27954 -390.27954 -1.3869236 -4.5507346 3.0470012 -2.6570373 -390.27954 0 344200 -390.27954 -390.27954 1.0235988 4.242619 -4.5549217 3.3830992 -390.27954 0 344300 -390.27954 -390.27954 -0.1361317 -0.22126442 0.012420808 -0.19955149 -390.27954 0 344400 -390.27954 -390.27954 0.0015034638 -0.17910504 0.37082733 -0.1872119 -390.27954 0 344500 -390.27954 -390.27954 -0.19624535 -0.010292025 -0.46333316 -0.11511088 -390.27954 0 344600 -390.27954 -390.27954 -0.0097491818 -0.017706056 -0.017746568 0.0062050787 -390.27954 0 344700 -390.27954 -390.27954 -0.001634822 -0.0042433499 -0.0020091603 0.0013480442 -390.27954 0 344800 -390.27954 -390.27954 0.0002421375 0.0029640902 -0.0032743034 0.0010366257 -390.27954 0 344900 -390.27954 -390.27954 0.00060014994 0.00089562389 0.00048091467 0.00042391126 -390.27954 0 345000 -390.27954 -390.27954 4.8903371e-05 7.2282317e-05 1.3774442e-05 6.0653355e-05 -390.27954 0 345045 -390.27954 -390.27954 -2.0281103e-07 -9.9094273e-08 -4.050766e-07 -1.0426222e-07 -390.27954 0 Loop time of 1.54943 on 1 procs for 1109 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279297632 -390.279544071 -390.279544071 Force two-norm initial, final = 0.238603 7.03617e-10 Force max component initial, final = 0.186078 4.8949e-10 Final line search alpha, max atom move = 1 4.8949e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 1.2312 | 1.2312 | 0.0 | 79.46 Neigh | 0.070819 | 0.070819 | 0.070819 | 0.0 | 4.57 Comm | 0.062545 | 0.062545 | 0.062545 | 0.0 | 4.04 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.07 Other | | 0.1836 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345045 -390.27906 -390.27906 13.660969 23.71402 -15.758331 33.027217 -390.27906 0 345100 -390.27909 -390.27909 -5.6888028 -3.9993153 -10.088129 -2.9789638 -390.27909 0 345200 -390.27909 -390.27909 -1.5052793 -3.5816615 2.4405174 -3.3746936 -390.27909 0 345300 -390.27909 -390.27909 0.28203649 0.063272449 0.76390509 0.018931925 -390.27909 0 345400 -390.27909 -390.27909 -0.05700274 0.24775037 -0.28391962 -0.13483897 -390.27909 0 345470 -390.27909 -390.27909 0.015687006 0.016847144 0.0073597196 0.022854155 -390.27909 0 Loop time of 0.508449 on 1 procs for 425 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279063292 -390.279090803 -390.279090803 Force two-norm initial, final = 0.054866 3.75473e-05 Force max component initial, final = 0.0399066 2.76145e-05 Final line search alpha, max atom move = 1 2.76145e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40103 | 0.40103 | 0.40103 | 0.0 | 78.87 Neigh | 0.039685 | 0.039685 | 0.039685 | 0.0 | 7.81 Comm | 0.010381 | 0.010381 | 0.010381 | 0.0 | 2.04 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.08 Other | | 0.05684 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345470 -390.27893 -390.27893 -5.8251754 9.9615023 -7.9413887 -19.49564 -390.27893 0 345500 -390.27893 -390.27893 6.0298744 6.7247141 5.4647713 5.9001379 -390.27893 0 345600 -390.27893 -390.27893 -1.3582041 -1.1390202 -2.1629362 -0.77265601 -390.27893 0 345700 -390.27893 -390.27893 0.013313426 0.013052363 -0.014891044 0.041778959 -390.27893 0 345770 -390.27893 -390.27893 -0.0031710995 -0.0026195902 -0.00015940242 -0.0067343058 -390.27893 0 Loop time of 0.217517 on 1 procs for 300 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278928662 -390.278932372 -390.278932372 Force two-norm initial, final = 0.0289631 1.26996e-05 Force max component initial, final = 0.0235572 8.13734e-06 Final line search alpha, max atom move = 1 8.13734e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18305 | 0.18305 | 0.18305 | 0.0 | 84.15 Neigh | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.69 Comm | 0.0074043 | 0.0074043 | 0.0074043 | 0.0 | 3.40 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.15 Other | | 0.02516 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345770 -390.27978 -390.27978 -51.263737 -79.502063 3.2380346 -77.527182 -390.27978 0 345800 -390.27988 -390.27988 27.097476 11.45007 53.243178 16.599179 -390.27988 0 345900 -390.2799 -390.2799 0.10628913 2.6515718 -4.3698216 2.0371173 -390.2799 0 346000 -390.2799 -390.2799 0.72332934 0.98844675 0.37126379 0.81027747 -390.2799 0 346100 -390.2799 -390.2799 0.43152991 0.45676545 0.46526945 0.37255481 -390.2799 0 346200 -390.2799 -390.2799 -0.10800659 0.030310464 -0.38003935 0.025709132 -390.2799 0 346300 -390.2799 -390.2799 -0.37191236 -0.12380267 -0.28485397 -0.70708045 -390.2799 0 346400 -390.2799 -390.2799 -0.024444077 -0.025371041 0.0033855075 -0.051346697 -390.2799 0 346500 -390.2799 -390.2799 0.0001311353 0.0018027554 -0.003031195 0.0016218455 -390.2799 0 346600 -390.2799 -390.2799 0.00029153554 0.00033813151 0.00010729062 0.0004291845 -390.2799 0 346700 -390.2799 -390.2799 7.8826162e-06 0.0002423427 -4.8580637e-05 -0.00017011421 -390.2799 0 346800 -390.2799 -390.2799 1.7908777e-05 -4.4859275e-05 -1.655969e-05 0.00011514529 -390.2799 0 346900 -390.2799 -390.2799 -2.6443728e-07 -4.2382651e-07 -3.4179721e-07 -2.7688122e-08 -390.2799 0 346964 -390.2799 -390.2799 8.8466081e-09 2.9772714e-09 1.6413051e-08 7.149502e-09 -390.2799 0 Loop time of 1.01318 on 1 procs for 1194 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279779786 -390.279901652 -390.279901652 Force two-norm initial, final = 0.137775 3.05503e-11 Force max component initial, final = 0.0960642 1.98299e-11 Final line search alpha, max atom move = 1 1.98299e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85993 | 0.85993 | 0.85993 | 0.0 | 84.87 Neigh | 0.013373 | 0.013373 | 0.013373 | 0.0 | 1.32 Comm | 0.028403 | 0.028403 | 0.028403 | 0.0 | 2.80 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.12 Other | | 0.11 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346964 -390.28523 -390.28523 -76.811904 -113.74213 13.985093 -130.67867 -390.28523 0 347000 -390.28553 -390.28553 -5.4310328 -38.776162 35.320216 -12.837152 -390.28553 0 347100 -390.28557 -390.28557 -0.85191415 -4.2561989 3.6882331 -1.9877767 -390.28557 0 347200 -390.28557 -390.28557 2.7576785 4.4014926 1.0593636 2.8121793 -390.28557 0 347300 -390.28557 -390.28557 -3.359871 -3.8042855 -3.4675605 -2.807767 -390.28557 0 347400 -390.28557 -390.28557 -1.8048751 -3.7590295 0.50657147 -2.1621673 -390.28557 0 347500 -390.28558 -390.28558 2.157968 1.3639455 3.7913195 1.3186392 -390.28558 0 347600 -390.28558 -390.28558 1.6296267 1.5733014 2.0707393 1.2448395 -390.28558 0 347700 -390.28558 -390.28558 0.52170638 0.87829034 0.10843037 0.57839844 -390.28558 0 347800 -390.28558 -390.28558 -0.010980782 -0.013134673 -0.011142603 -0.0086650705 -390.28558 0 347900 -390.28558 -390.28558 0.06623643 0.066004666 -0.035752597 0.16845722 -390.28558 0 348000 -390.28558 -390.28558 0.0026048689 0.0076350126 -0.0051009506 0.0052805445 -390.28558 0 348100 -390.28558 -390.28558 0.0044574088 0.00076706106 -0.01077091 0.023376075 -390.28558 0 348109 -390.28558 -390.28558 -0.0090475624 -0.027076082 -0.0052249883 0.0051583836 -390.28558 0 Loop time of 1.2321 on 1 procs for 1145 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285234758 -390.285576023 -390.285576023 Force two-norm initial, final = 0.216839 3.41643e-05 Force max component initial, final = 0.157889 3.27125e-05 Final line search alpha, max atom move = 1 3.27125e-05 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 86.20 Neigh | 0.0034735 | 0.0034735 | 0.0034735 | 0.0 | 0.28 Comm | 0.027445 | 0.027445 | 0.027445 | 0.0 | 2.23 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.10 Other | | 0.1376 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348109 -390.29523 -390.29523 -67.414418 -62.018585 24.01453 -164.2392 -390.29523 0 348200 -390.29574 -390.29574 -9.6768487 -32.073979 11.846157 -8.8027251 -390.29574 0 348300 -390.29576 -390.29576 2.1320905 4.1589909 0.67536945 1.5619113 -390.29576 0 348400 -390.29576 -390.29576 -2.3245075 -4.2112263 -1.0299569 -1.7323393 -390.29576 0 348500 -390.29576 -390.29576 0.82675121 -0.77262387 2.4343319 0.81854554 -390.29576 0 348600 -390.29576 -390.29576 -0.41782031 -1.7744796 0.36988436 0.15113433 -390.29576 0 348700 -390.29576 -390.29576 -0.44714743 -0.36657103 -0.43724891 -0.53762234 -390.29576 0 348800 -390.29576 -390.29576 -0.14958901 -0.20205508 -0.13133063 -0.11538131 -390.29576 0 348882 -390.29576 -390.29576 0.0045003804 0.0017477308 0.0097010694 0.0020523409 -390.29576 0 Loop time of 0.688079 on 1 procs for 773 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295232313 -390.295763859 -390.295763859 Force two-norm initial, final = 0.22548 3.78168e-05 Force max component initial, final = 0.198411 1.1717e-05 Final line search alpha, max atom move = 1 1.1717e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5643 | 0.5643 | 0.5643 | 0.0 | 82.01 Neigh | 0.018101 | 0.018101 | 0.018101 | 0.0 | 2.63 Comm | 0.034188 | 0.034188 | 0.034188 | 0.0 | 4.97 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.11 Other | | 0.07061 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348882 -390.30922 -390.30922 -58.982198 -25.020647 26.335241 -178.26119 -390.30922 0 348900 -390.30974 -390.30974 -64.925382 17.469455 -152.8194 -59.426202 -390.30974 0 349000 -390.30994 -390.30994 -14.419431 -9.6283505 -18.929227 -14.700715 -390.30994 0 349100 -390.30995 -390.30995 -5.4566784 -1.9180085 -7.7813411 -6.6706857 -390.30995 0 349200 -390.30996 -390.30996 0.11548444 -1.4313586 0.83883939 0.93897255 -390.30996 0 349300 -390.30996 -390.30996 -0.63856785 -0.53471981 -0.72972302 -0.65126073 -390.30996 0 349400 -390.30996 -390.30996 -0.5714431 -0.72658925 -0.47883734 -0.50890272 -390.30996 0 349499 -390.30996 -390.30996 -0.068777332 -0.12255231 0.033578281 -0.11735797 -390.30996 0 Loop time of 0.843919 on 1 procs for 617 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309217903 -390.309957891 -390.309957891 Force two-norm initial, final = 0.234769 0.000215295 Force max component initial, final = 0.215316 0.000148005 Final line search alpha, max atom move = 1 0.000148005 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.652 | 0.652 | 0.652 | 0.0 | 77.26 Neigh | 0.048645 | 0.048645 | 0.048645 | 0.0 | 5.76 Comm | 0.017075 | 0.017075 | 0.017075 | 0.0 | 2.02 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.08 Other | | 0.1254 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349499 -390.32579 -390.32579 -97.65289 -37.559028 -34.678227 -220.72142 -390.32579 0 349500 -390.32582 -390.32582 74.43427 117.31351 117.96829 -11.978987 -390.32582 0 349600 -390.32688 -390.32688 6.8648295 5.5915269 7.2693301 7.7336313 -390.32688 0 349700 -390.32689 -390.32689 1.5669756 3.127071 -0.053031915 1.6268878 -390.32689 0 349800 -390.32689 -390.32689 1.4492864 0.55078848 2.0573395 1.7397312 -390.32689 0 349900 -390.32689 -390.32689 0.15282889 0.093995374 0.38067466 -0.016183357 -390.32689 0 350000 -390.32689 -390.32689 -0.019046934 -0.012761979 -0.026766546 -0.017612276 -390.32689 0 350100 -390.32689 -390.32689 -0.3787291 -0.41385037 -0.56526429 -0.15707265 -390.32689 0 350200 -390.32689 -390.32689 0.053290298 0.046616405 -0.00081837329 0.11407286 -390.32689 0 350226 -390.32689 -390.32689 -0.04253624 -0.028452452 -0.048803934 -0.050352334 -390.32689 0 Loop time of 1.01654 on 1 procs for 727 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325791706 -390.326894297 -390.326894297 Force two-norm initial, final = 0.29208 9.39966e-05 Force max component initial, final = 0.266562 6.08132e-05 Final line search alpha, max atom move = 1 6.08132e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80508 | 0.80508 | 0.80508 | 0.0 | 79.20 Neigh | 0.084278 | 0.084278 | 0.084278 | 0.0 | 8.29 Comm | 0.033943 | 0.033943 | 0.033943 | 0.0 | 3.34 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.07 Other | | 0.09236 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350226 -390.34392 -390.34392 -92.621388 -14.122213 -31.0899 -232.65205 -390.34392 0 350300 -390.3454 -390.3454 -14.797025 -10.863827 -44.398841 10.871594 -390.3454 0 350400 -390.34543 -390.34543 -14.331624 -39.927379 -6.2510698 3.1835778 -390.34543 0 350500 -390.34544 -390.34544 0.47901592 1.600504 -0.26038864 0.096932341 -390.34544 0 350600 -390.34544 -390.34544 0.73993257 0.7884329 0.56310022 0.86826458 -390.34544 0 350700 -390.34544 -390.34544 0.09478758 0.090166849 0.022371947 0.17182394 -390.34544 0 350800 -390.34544 -390.34544 0.2170208 0.014322966 0.30759937 0.32914006 -390.34544 0 350900 -390.34544 -390.34544 -0.0054448151 0.0074730097 -0.011571643 -0.012235812 -390.34544 0 350952 -390.34544 -390.34544 0.0057637857 0.030919612 -0.02523772 0.011609465 -390.34544 0 Loop time of 1.083 on 1 procs for 726 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343922164 -390.345436829 -390.345436829 Force two-norm initial, final = 0.305789 5.15944e-05 Force max component initial, final = 0.28092 3.73251e-05 Final line search alpha, max atom move = 1 3.73251e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90488 | 0.90488 | 0.90488 | 0.0 | 83.55 Neigh | 0.039199 | 0.039199 | 0.039199 | 0.0 | 3.62 Comm | 0.019102 | 0.019102 | 0.019102 | 0.0 | 1.76 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.07 Other | | 0.1189 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350952 -390.36396 -390.36396 -136.7945 -80.813189 -56.013944 -273.55637 -390.36396 0 351000 -390.36606 -390.36606 23.764332 11.415299 32.635249 27.242448 -390.36606 0 351100 -390.36617 -390.36617 -3.8747608 -1.4538666 -5.3165581 -4.8538578 -390.36617 0 351200 -390.36619 -390.36619 -2.049018 -3.399061 -1.7937318 -0.9542613 -390.36619 0 351300 -390.36621 -390.36621 -0.90390277 -0.26255009 -1.9843937 -0.46476446 -390.36621 0 351400 -390.36621 -390.36621 -0.56859963 -0.89256436 -0.76282318 -0.050411354 -390.36621 0 351500 -390.36621 -390.36621 -0.0098815141 0.089252658 -0.072555338 -0.046341862 -390.36621 0 351591 -390.36621 -390.36621 -0.00025483863 -0.01135873 0.00063395531 0.0099602588 -390.36621 0 Loop time of 0.775531 on 1 procs for 639 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363957056 -390.366208451 -390.366208451 Force two-norm initial, final = 0.375621 3.01908e-05 Force max component initial, final = 0.330242 1.3708e-05 Final line search alpha, max atom move = 1 1.3708e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59123 | 0.59123 | 0.59123 | 0.0 | 76.24 Neigh | 0.062947 | 0.062947 | 0.062947 | 0.0 | 8.12 Comm | 0.047427 | 0.047427 | 0.047427 | 0.0 | 6.12 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.07313 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351591 -390.38913 -390.38913 -236.78773 -142.03623 -61.22412 -507.10285 -390.38913 0 351600 -390.39173 -390.39173 -33.647741 -130.6644 -50.627991 80.34917 -390.39173 0 351700 -390.39317 -390.39317 -8.0844559 -18.614831 -3.7403787 -1.8981581 -390.39317 0 351800 -390.39332 -390.39332 -2.896883 -1.4708723 -3.3294833 -3.8902935 -390.39332 0 351900 -390.39334 -390.39334 5.2687406 5.5395054 5.7248569 4.5418595 -390.39334 0 352000 -390.39335 -390.39335 -0.31075636 -0.40045636 -0.50989131 -0.021921404 -390.39335 0 352100 -390.39335 -390.39335 -1.2557971 -4.6176675 -0.015676674 0.86595277 -390.39335 0 352200 -390.39335 -390.39335 -0.25624039 0.11942217 -0.42256062 -0.46558271 -390.39335 0 352300 -390.39335 -390.39335 0.26555307 0.31881677 0.41868497 0.059157464 -390.39335 0 352400 -390.39335 -390.39335 0.027354008 0.11222088 0.014129227 -0.044288079 -390.39335 0 352500 -390.39335 -390.39335 0.02359217 0.031882703 0.071379683 -0.032485875 -390.39335 0 352600 -390.39335 -390.39335 -0.032753445 -0.049240593 -0.040992446 -0.0080272943 -390.39335 0 352700 -390.39335 -390.39335 0.01504145 0.011961745 0.01957437 0.013588236 -390.39335 0 352800 -390.39335 -390.39335 -3.0320705e-05 -0.00024079214 0.00018717744 -3.7347417e-05 -390.39335 0 352900 -390.39335 -390.39335 0.0006749297 0.0020032102 -0.00042440531 0.00044598421 -390.39335 0 353000 -390.39335 -390.39335 -4.6780615e-07 1.1287417e-05 -4.5510349e-05 3.2819513e-05 -390.39335 0 353011 -390.39335 -390.39335 -4.3730385e-05 2.6055073e-05 -2.8092608e-05 -0.00012915362 -390.39335 0 Loop time of 1.93079 on 1 procs for 1420 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389128241 -390.393353557 -390.393353557 Force two-norm initial, final = 0.659135 2.47071e-07 Force max component initial, final = 0.611977 1.55907e-07 Final line search alpha, max atom move = 1 1.55907e-07 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 76.31 Neigh | 0.20713 | 0.20713 | 0.20713 | 0.0 | 10.73 Comm | 0.064275 | 0.064275 | 0.064275 | 0.0 | 3.33 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.08 Other | | 0.1843 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 249 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353011 -390.42354 -390.42354 -266.3863 -127.5928 -55.64455 -615.92154 -390.42354 0 353100 -390.42894 -390.42894 -7.0066233 -9.0389249 -5.7438518 -6.2370931 -390.42894 0 353200 -390.42907 -390.42907 3.9037512 7.0464229 -3.1192896 7.7841202 -390.42907 0 353300 -390.42908 -390.42908 -0.77072496 -1.4308121 0.12589788 -1.0072607 -390.42908 0 353400 -390.42908 -390.42908 -0.58960415 0.14129714 -3.1762983 1.2661887 -390.42908 0 353500 -390.42908 -390.42908 0.521477 0.40990358 0.49640011 0.65812729 -390.42908 0 353600 -390.42908 -390.42908 0.10035657 0.060442743 0.17399802 0.066628958 -390.42908 0 353700 -390.42908 -390.42908 0.085265974 0.071820416 0.060351351 0.12362616 -390.42908 0 353800 -390.42908 -390.42908 0.0032934947 0.0030438491 -0.0061256596 0.012962294 -390.42908 0 353803 -390.42908 -390.42908 -0.0032138563 0.012261746 -0.0037256481 -0.018177667 -390.42908 0 Loop time of 0.747131 on 1 procs for 792 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42353873 -390.429078789 -390.429078789 Force two-norm initial, final = 0.782041 2.92196e-05 Force max component initial, final = 0.742938 2.19337e-05 Final line search alpha, max atom move = 1 2.19337e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54046 | 0.54046 | 0.54046 | 0.0 | 72.34 Neigh | 0.071762 | 0.071762 | 0.071762 | 0.0 | 9.61 Comm | 0.039523 | 0.039523 | 0.039523 | 0.0 | 5.29 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.11 Other | | 0.0944 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 167 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353803 -390.46376 -390.46376 -289.94353 -116.51748 -99.857632 -653.45546 -390.46376 0 353900 -390.46959 -390.46959 18.845787 61.651086 11.502604 -16.616328 -390.46959 0 354000 -390.46972 -390.46972 -1.5458808 -1.4794594 -1.8184 -1.3397829 -390.46972 0 354100 -390.46972 -390.46972 0.048148263 0.29558489 -0.51232977 0.36118967 -390.46972 0 354200 -390.46972 -390.46972 -0.26622989 0.0079326273 -1.118754 0.31213169 -390.46972 0 354300 -390.46972 -390.46972 0.57565875 0.74390528 0.39665267 0.5864183 -390.46972 0 354400 -390.46972 -390.46972 0.084657847 0.049889947 0.16059137 0.043492228 -390.46972 0 354500 -390.46972 -390.46972 -0.021838096 -0.19597164 -0.2918153 0.42227265 -390.46972 0 354600 -390.46972 -390.46972 0.0053567998 0.013053285 -0.003741962 0.006759076 -390.46972 0 354700 -390.46972 -390.46972 -3.3066305e-06 -0.0058561186 -0.0099877589 0.015833958 -390.46972 0 354800 -390.46972 -390.46972 0.0063301418 0.0042861328 0.0063752233 0.0083290693 -390.46972 0 354852 -390.46972 -390.46972 0.0053738177 0.0040844176 0.0013310859 0.010705949 -390.46972 0 Loop time of 1.58554 on 1 procs for 1049 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463764615 -390.469718162 -390.469718162 Force two-norm initial, final = 0.831003 1.64656e-05 Force max component initial, final = 0.787837 1.29119e-05 Final line search alpha, max atom move = 1 1.29119e-05 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2669 | 1.2669 | 1.2669 | 0.0 | 79.90 Neigh | 0.13892 | 0.13892 | 0.13892 | 0.0 | 8.76 Comm | 0.029328 | 0.029328 | 0.029328 | 0.0 | 1.85 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.07 Other | | 0.149 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354852 -390.50499 -390.50499 -244.8668 -88.404488 -72.963548 -573.23237 -390.50499 0 354900 -390.50928 -390.50928 5.4568748 5.4461285 6.2837709 4.640725 -390.50928 0 355000 -390.50956 -390.50956 -1.6924008 -2.4363517 -2.9202537 0.27940312 -390.50956 0 355100 -390.50956 -390.50956 -0.082358463 -0.26276807 0.22354928 -0.2078566 -390.50956 0 355200 -390.50956 -390.50956 0.66636608 -0.76205218 3.059468 -0.29831759 -390.50956 0 355300 -390.50956 -390.50956 0.37079122 0.62652827 0.53477124 -0.048925853 -390.50956 0 355400 -390.50956 -390.50956 0.0042532105 0.017757425 -0.011254066 0.0062562724 -390.50956 0 355500 -390.50956 -390.50956 0.0031703822 0.0085805708 -0.0040760053 0.0050065811 -390.50956 0 355541 -390.50956 -390.50956 -0.00050519348 -6.2582158e-05 -0.001109364 -0.00034363431 -390.50956 0 Loop time of 0.568865 on 1 procs for 689 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504993587 -390.509564955 -390.509564955 Force two-norm initial, final = 0.725098 1.95755e-06 Force max component initial, final = 0.690755 1.33614e-06 Final line search alpha, max atom move = 1 1.33614e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42738 | 0.42738 | 0.42738 | 0.0 | 75.13 Neigh | 0.060556 | 0.060556 | 0.060556 | 0.0 | 10.65 Comm | 0.030569 | 0.030569 | 0.030569 | 0.0 | 5.37 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.11 Other | | 0.04959 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355541 -390.54029 -390.54029 -249.10631 -151.40909 -106.93123 -488.97861 -390.54029 0 355600 -390.54337 -390.54337 13.386387 31.424732 9.6143438 -0.87991388 -390.54337 0 355700 -390.54354 -390.54354 -0.59999971 -0.27111254 -0.96217595 -0.56671064 -390.54354 0 355800 -390.54356 -390.54356 -0.64538918 -0.2861957 -0.99217144 -0.65780039 -390.54356 0 355900 -390.54356 -390.54356 -0.50412737 -0.58370564 -0.51693282 -0.41174366 -390.54356 0 356000 -390.54356 -390.54356 -0.079165323 -0.023714942 -0.030981526 -0.1827995 -390.54356 0 356100 -390.54356 -390.54356 -0.0024572515 -0.0014177116 -0.0043802943 -0.0015737485 -390.54356 0 356200 -390.54356 -390.54356 -0.0099818833 -0.0040647469 -0.021288704 -0.0045921987 -390.54356 0 356288 -390.54356 -390.54356 0.0010800317 0.00121066 0.00097973768 0.0010496974 -390.54356 0 Loop time of 0.617476 on 1 procs for 747 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540288003 -390.543555666 -390.543555666 Force two-norm initial, final = 0.647812 2.49153e-06 Force max component initial, final = 0.588974 1.45754e-06 Final line search alpha, max atom move = 1 1.45754e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48143 | 0.48143 | 0.48143 | 0.0 | 77.97 Neigh | 0.039006 | 0.039006 | 0.039006 | 0.0 | 6.32 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 3.05 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.012971 | 0.012971 | 0.012971 | 0.0 | 2.10 Other | | 0.0651 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356288 -390.56524 -390.56524 -172.00415 -123.83494 -72.938586 -319.23893 -390.56524 0 356300 -390.5661 -390.5661 -37.121874 -38.525188 -43.866791 -28.973644 -390.5661 0 356400 -390.56658 -390.56658 21.761097 25.616399 28.40994 11.256952 -390.56658 0 356500 -390.5666 -390.5666 -0.18763945 -0.18327538 -0.47772533 0.098082356 -390.5666 0 356600 -390.5666 -390.5666 -0.0036336331 0.09064098 0.10435659 -0.20589847 -390.5666 0 356700 -390.5666 -390.5666 0.061655908 0.062117191 0.11394493 0.0089056011 -390.5666 0 356800 -390.5666 -390.5666 0.017932618 0.020309232 0.014907171 0.018581452 -390.5666 0 356900 -390.5666 -390.5666 0.042620744 -0.068282215 0.14475254 0.051391901 -390.5666 0 357000 -390.5666 -390.5666 0.026239559 0.021246104 0.046096598 0.011375975 -390.5666 0 357100 -390.5666 -390.5666 0.034924211 0.00088073468 0.047251659 0.05664024 -390.5666 0 357200 -390.5666 -390.5666 0.01003242 0.0082488872 0.013052417 0.0087959561 -390.5666 0 357300 -390.5666 -390.5666 0.018774845 0.0049310044 0.014928679 0.036464851 -390.5666 0 357390 -390.5666 -390.5666 0.00098879748 0.01623523 -0.020696924 0.0074280859 -390.5666 0 Loop time of 0.825214 on 1 procs for 1102 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.565241973 -390.566596912 -390.566596912 Force two-norm initial, final = 0.432967 3.41633e-05 Force max component initial, final = 0.384381 2.49127e-05 Final line search alpha, max atom move = 1 2.49127e-05 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64848 | 0.64848 | 0.64848 | 0.0 | 78.58 Neigh | 0.076319 | 0.076319 | 0.076319 | 0.0 | 9.25 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 3.03 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.12 Other | | 0.07424 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357390 -390.57393 -390.57393 -78.003099 -93.1095 -30.998642 -109.90115 -390.57393 0 357400 -390.57401 -390.57401 7.4741488 9.0841037 1.0757643 12.262579 -390.57401 0 357500 -390.57404 -390.57404 0.29303539 0.28370672 0.33254105 0.2628584 -390.57404 0 357600 -390.57404 -390.57404 0.076709549 0.17637482 0.040407878 0.013345944 -390.57404 0 357700 -390.57404 -390.57404 -0.23570221 -0.20060427 -0.26164935 -0.24485302 -390.57404 0 357800 -390.57404 -390.57404 0.0084671869 0.0067381919 0.011791457 0.0068719118 -390.57404 0 357900 -390.57404 -390.57404 6.7099217e-05 -3.110753e-06 0.00021075286 -6.3444538e-06 -390.57404 0 358000 -390.57404 -390.57404 6.5194575e-05 0.00012002346 0.0001319033 -5.6343032e-05 -390.57404 0 358003 -390.57404 -390.57404 -0.00048078544 -0.0003582481 -0.00045293753 -0.00063117067 -390.57404 0 Loop time of 0.602336 on 1 procs for 613 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573932998 -390.57404304 -390.57404304 Force two-norm initial, final = 0.179928 1.05658e-06 Force max component initial, final = 0.13229 7.59766e-07 Final line search alpha, max atom move = 1 7.59766e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47772 | 0.47772 | 0.47772 | 0.0 | 79.31 Neigh | 0.017778 | 0.017778 | 0.017778 | 0.0 | 2.95 Comm | 0.030537 | 0.030537 | 0.030537 | 0.0 | 5.07 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.10 Other | | 0.07559 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358003 -390.56557 -390.56557 11.589549 -59.669885 3.8888622 90.549672 -390.56557 0 358100 -390.5657 -390.5657 -4.9653187 -3.5169293 -3.360902 -8.0181248 -390.5657 0 358200 -390.5657 -390.5657 1.3325384 1.4253683 1.1750889 1.397158 -390.5657 0 358300 -390.5657 -390.5657 0.23405135 0.33173684 0.10157413 0.26884308 -390.5657 0 358400 -390.5657 -390.5657 0.001816325 0.0047111219 0.0015124595 -0.00077460658 -390.5657 0 358500 -390.5657 -390.5657 0.0048313255 0.0050540933 0.0058256944 0.0036141887 -390.5657 0 358516 -390.5657 -390.5657 -0.0014144679 -0.001776141 -0.0014014895 -0.0010657734 -390.5657 0 Loop time of 0.505094 on 1 procs for 513 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.565571136 -390.565697485 -390.565697485 Force two-norm initial, final = 0.135518 3.20273e-06 Force max component initial, final = 0.10899 2.13813e-06 Final line search alpha, max atom move = 1 2.13813e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37859 | 0.37859 | 0.37859 | 0.0 | 74.95 Neigh | 0.028505 | 0.028505 | 0.028505 | 0.0 | 5.64 Comm | 0.036403 | 0.036403 | 0.036403 | 0.0 | 7.21 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.09 Other | | 0.06104 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358516 -390.5443 -390.5443 86.923056 -22.400223 31.693962 251.47543 -390.5443 0 358600 -390.5451 -390.5451 -7.1823867 -19.564445 -4.5986764 2.615961 -390.5451 0 358700 -390.54514 -390.54514 3.4032957 -11.663521 10.851996 11.021412 -390.54514 0 358800 -390.54515 -390.54515 -1.5491119 -1.5568776 -2.1535022 -0.93695585 -390.54515 0 358900 -390.54515 -390.54515 -0.23493058 -0.3402543 -0.21255241 -0.15198503 -390.54515 0 359000 -390.54515 -390.54515 0.075009241 0.013221202 0.093729036 0.11807749 -390.54515 0 359100 -390.54515 -390.54515 0.013387251 0.021237806 -0.0051928103 0.024116757 -390.54515 0 359135 -390.54515 -390.54515 -0.0018486398 -0.0038296926 0.0039341337 -0.0056503604 -390.54515 0 Loop time of 0.445697 on 1 procs for 619 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544295135 -390.545145964 -390.545145964 Force two-norm initial, final = 0.318516 1.04136e-05 Force max component initial, final = 0.302687 6.80005e-06 Final line search alpha, max atom move = 1 6.80005e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34706 | 0.34706 | 0.34706 | 0.0 | 77.87 Neigh | 0.038146 | 0.038146 | 0.038146 | 0.0 | 8.56 Comm | 0.01604 | 0.01604 | 0.01604 | 0.0 | 3.60 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.13 Other | | 0.04377 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359135 -390.51749 -390.51749 174.23696 54.912608 98.336839 369.46143 -390.51749 0 359200 -390.519 -390.519 -14.25262 -9.5742985 -14.389471 -18.794091 -390.519 0 359300 -390.51904 -390.51904 -7.0003614 -8.0783206 -4.6991345 -8.223629 -390.51904 0 359400 -390.51905 -390.51905 0.049373473 0.0088432998 -0.061677938 0.20095506 -390.51905 0 359500 -390.51905 -390.51905 0.54896881 0.932845 0.10588315 0.60817828 -390.51905 0 359600 -390.51905 -390.51905 0.0043775448 0.018460168 0.005750543 -0.011078076 -390.51905 0 359700 -390.51905 -390.51905 -0.0021758932 0.014118444 -0.028462042 0.0078159181 -390.51905 0 359800 -390.51905 -390.51905 0.0015668058 -0.0042873278 0.0021219279 0.0068658173 -390.51905 0 359900 -390.51905 -390.51905 0.00052247283 0.00071387459 0.00031397952 0.00053956439 -390.51905 0 359941 -390.51905 -390.51905 -0.00010141075 -0.00015867938 1.0882314e-05 -0.00015643516 -390.51905 0 Loop time of 0.592987 on 1 procs for 806 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517487716 -390.519045914 -390.519045914 Force two-norm initial, final = 0.480066 2.69258e-07 Force max component initial, final = 0.444775 1.91089e-07 Final line search alpha, max atom move = 1 1.91089e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49597 | 0.49597 | 0.49597 | 0.0 | 83.64 Neigh | 0.022673 | 0.022673 | 0.022673 | 0.0 | 3.82 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 3.14 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.12 Other | | 0.05487 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359941 -390.48804 -390.48804 141.40087 23.825859 25.96342 374.41334 -390.48804 0 360000 -390.48997 -390.48997 -4.6374283 -8.8611609 -3.9968626 -1.0542614 -390.48997 0 360100 -390.49003 -390.49003 8.7785947 15.98534 2.379381 7.9710627 -390.49003 0 360200 -390.49004 -390.49004 0.90438135 0.91138579 1.0068484 0.79490982 -390.49004 0 360300 -390.49004 -390.49004 0.043078644 0.13557424 -0.055146895 0.048808588 -390.49004 0 360400 -390.49004 -390.49004 -0.03091242 -0.034694041 -0.00066697582 -0.057376244 -390.49004 0 360500 -390.49004 -390.49004 -0.011203691 -0.030296434 -0.018861791 0.015547152 -390.49004 0 360600 -390.49004 -390.49004 0.0040062 0.00010585936 0.016615796 -0.004703055 -390.49004 0 360636 -390.49004 -390.49004 0.0021246579 -0.0004865325 -0.0010844718 0.007944978 -390.49004 0 Loop time of 0.598564 on 1 procs for 695 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488040217 -390.49003749 -390.49003749 Force two-norm initial, final = 0.471192 1.70581e-05 Force max component initial, final = 0.450828 9.56436e-06 Final line search alpha, max atom move = 1 9.56436e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43869 | 0.43869 | 0.43869 | 0.0 | 73.29 Neigh | 0.072216 | 0.072216 | 0.072216 | 0.0 | 12.06 Comm | 0.027724 | 0.027724 | 0.027724 | 0.0 | 4.63 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.11 Other | | 0.05917 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360636 -390.45873 -390.45873 159.79306 68.638057 26.993167 383.74796 -390.45873 0 360700 -390.46086 -390.46086 18.162581 10.736865 10.651833 33.099045 -390.46086 0 360800 -390.46093 -390.46093 -0.84699947 -6.3871669 7.6139423 -3.7677738 -390.46093 0 360900 -390.46094 -390.46094 -0.24729725 -0.35995669 -0.92078145 0.53884638 -390.46094 0 361000 -390.46094 -390.46094 0.045278906 0.0093433027 -0.030781337 0.15727475 -390.46094 0 361100 -390.46094 -390.46094 -0.17514811 0.18437499 -0.36656253 -0.34325679 -390.46094 0 361200 -390.46094 -390.46094 -0.0053475687 -0.0029182055 0.0045388002 -0.017663301 -390.46094 0 361300 -390.46094 -390.46094 -0.0032824156 0.0026184445 -0.0058254655 -0.0066402257 -390.46094 0 361400 -390.46094 -390.46094 0.0012199128 0.00063003776 0.0010190747 0.0020106259 -390.46094 0 361500 -390.46094 -390.46094 -4.4209118e-06 -1.009434e-05 2.8583485e-07 -3.4542302e-06 -390.46094 0 361600 -390.46094 -390.46094 4.5350463e-08 1.6756948e-08 2.7144353e-08 9.2150088e-08 -390.46094 0 361700 -390.46094 -390.46094 1.5880183e-08 9.0224983e-09 2.1192097e-08 1.7425952e-08 -390.46094 0 361701 -390.46094 -390.46094 -1.7008518e-09 -6.8634152e-09 4.3620838e-09 -2.601224e-09 -390.46094 0 Loop time of 0.855031 on 1 procs for 1065 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458725445 -390.460941135 -390.460941135 Force two-norm initial, final = 0.490123 1.16131e-11 Force max component initial, final = 0.462173 8.26862e-12 Final line search alpha, max atom move = 1 8.26862e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66494 | 0.66494 | 0.66494 | 0.0 | 77.77 Neigh | 0.038923 | 0.038923 | 0.038923 | 0.0 | 4.55 Comm | 0.037037 | 0.037037 | 0.037037 | 0.0 | 4.33 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.11 Other | | 0.113 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361701 -390.43341 -390.43341 179.22866 130.80563 29.997473 376.88287 -390.43341 0 361800 -390.43546 -390.43546 19.733102 20.320195 19.588573 19.290539 -390.43546 0 361900 -390.4355 -390.4355 3.0945904 3.1915645 2.4332557 3.6589512 -390.4355 0 362000 -390.43551 -390.43551 -0.53296394 -0.31689934 0.031283901 -1.3132764 -390.43551 0 362100 -390.43551 -390.43551 0.076295666 0.34585936 -0.31684366 0.1998713 -390.43551 0 362200 -390.43551 -390.43551 0.016911579 -0.0065683959 0.022748084 0.03455505 -390.43551 0 362300 -390.43551 -390.43551 -0.01882424 0.070494167 -0.022612831 -0.10435406 -390.43551 0 362400 -390.43551 -390.43551 0.02463071 -0.045410306 0.064960774 0.054341661 -390.43551 0 362487 -390.43551 -390.43551 0.01111003 -0.015202234 0.015466888 0.033065435 -390.43551 0 Loop time of 0.591401 on 1 procs for 786 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.433413037 -390.435510772 -390.435510772 Force two-norm initial, final = 0.499961 5.15338e-05 Force max component initial, final = 0.45403 3.98292e-05 Final line search alpha, max atom move = 1 3.98292e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44406 | 0.44406 | 0.44406 | 0.0 | 75.09 Neigh | 0.047326 | 0.047326 | 0.047326 | 0.0 | 8.00 Comm | 0.019741 | 0.019741 | 0.019741 | 0.0 | 3.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.12 Other | | 0.07942 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362487 -390.41482 -390.41482 191.20693 201.33254 30.604718 341.68352 -390.41482 0 362500 -390.41595 -390.41595 -57.529901 -38.213755 -138.63976 4.2638152 -390.41595 0 362600 -390.41655 -390.41655 4.0758125 -18.494429 24.173569 6.5482972 -390.41655 0 362700 -390.41658 -390.41658 -2.054615 -4.5773348 0.24793215 -1.8344422 -390.41658 0 362800 -390.41659 -390.41659 -0.50725062 0.72142584 -4.1771936 1.9340159 -390.41659 0 362900 -390.41659 -390.41659 -0.27879087 0.013592774 -0.85752628 0.0075609125 -390.41659 0 363000 -390.41659 -390.41659 0.037408814 0.074442052 -0.021475252 0.059259642 -390.41659 0 363100 -390.41659 -390.41659 -0.001715397 0.023107665 -0.011693654 -0.016560202 -390.41659 0 363200 -390.41659 -390.41659 -0.019953818 0.040011408 0.045212861 -0.14508572 -390.41659 0 363300 -390.41659 -390.41659 -1.1656796e-06 -0.025168311 -0.014740912 0.039905726 -390.41659 0 363400 -390.41659 -390.41659 0.00010239285 -0.00056648096 -0.0011311592 0.0020048187 -390.41659 0 363500 -390.41659 -390.41659 0.00013154836 -0.00011441976 0.00023075017 0.00027831468 -390.41659 0 363600 -390.41659 -390.41659 -0.0001234885 -3.8124606e-05 -0.00011065969 -0.0002216812 -390.41659 0 363700 -390.41659 -390.41659 -7.73395e-08 8.7199676e-08 -1.0800931e-07 -2.1120886e-07 -390.41659 0 363800 -390.41659 -390.41659 -1.8308866e-08 -9.5151057e-08 -2.5924169e-09 4.2816875e-08 -390.41659 0 363900 -390.41659 -390.41659 1.469621e-09 6.8285427e-10 1.5822613e-09 2.1437473e-09 -390.41659 0 363989 -390.41659 -390.41659 1.2834291e-09 5.6721532e-10 2.3968877e-10 3.0433832e-09 -390.41659 0 Loop time of 1.31659 on 1 procs for 1502 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414823151 -390.416590723 -390.416590723 Force two-norm initial, final = 0.493421 4.10558e-12 Force max component initial, final = 0.411753 3.66758e-12 Final line search alpha, max atom move = 1 3.66758e-12 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 76.55 Neigh | 0.10753 | 0.10753 | 0.10753 | 0.0 | 8.17 Comm | 0.056817 | 0.056817 | 0.056817 | 0.0 | 4.32 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.03 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.11 Other | | 0.1426 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 161 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363989 -390.40253 -390.40253 117.6074 92.331883 1.744733 258.74559 -390.40253 0 364000 -390.40311 -390.40311 78.642521 126.21059 42.700543 67.016428 -390.40311 0 364100 -390.40343 -390.40343 6.9307054 9.1476144 6.0477871 5.5967146 -390.40343 0 364200 -390.40344 -390.40344 -3.3382724 -1.8558863 -9.0593971 0.90046618 -390.40344 0 364300 -390.40345 -390.40345 0.53602111 0.455241 0.7166343 0.43618803 -390.40345 0 364400 -390.40345 -390.40345 1.0029253 0.071895942 0.26341266 2.6734672 -390.40345 0 364500 -390.40345 -390.40345 0.63644271 0.35261191 0.73430457 0.82241166 -390.40345 0 364600 -390.40345 -390.40345 0.17724542 0.22980824 0.12683699 0.17509102 -390.40345 0 364700 -390.40345 -390.40345 0.027081017 0.0887294 0.13473775 -0.1422241 -390.40345 0 364800 -390.40345 -390.40345 -0.048074998 -0.01405613 -0.010185082 -0.11998378 -390.40345 0 364900 -390.40345 -390.40345 -0.0046239579 -0.0033054673 -0.0024072017 -0.0081592048 -390.40345 0 365000 -390.40345 -390.40345 -0.00018965452 -0.0013020916 0.0019143954 -0.0011812674 -390.40345 0 365055 -390.40345 -390.40345 -9.9427507e-06 -0.00012909898 -1.1728519e-06 0.00010044358 -390.40345 0 Loop time of 1.34706 on 1 procs for 1066 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.402527261 -390.403448008 -390.403448008 Force two-norm initial, final = 0.341497 2.83496e-07 Force max component initial, final = 0.311923 1.55665e-07 Final line search alpha, max atom move = 1 1.55665e-07 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1274 | 1.1274 | 1.1274 | 0.0 | 83.70 Neigh | 0.054163 | 0.054163 | 0.054163 | 0.0 | 4.02 Comm | 0.037869 | 0.037869 | 0.037869 | 0.0 | 2.81 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.08 Other | | 0.1263 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365055 -390.39408 -390.39408 122.62616 139.89346 2.2155726 225.76944 -390.39408 0 365100 -390.39469 -390.39469 6.7736525 3.5436855 13.78561 2.9916616 -390.39469 0 365200 -390.39473 -390.39473 1.3682806 2.3142398 -0.68226047 2.4728625 -390.39473 0 365300 -390.39474 -390.39474 -1.1471601 5.6610669 -15.288545 6.185998 -390.39474 0 365400 -390.39475 -390.39475 0.77869111 0.80636858 0.66301169 0.86669306 -390.39475 0 365500 -390.39476 -390.39476 0.4979353 0.41147041 0.79496091 0.28737458 -390.39476 0 365600 -390.39476 -390.39476 -0.92794817 -1.1978012 -1.9037193 0.31767597 -390.39476 0 365614 -390.39476 -390.39476 0.031125562 0.013803827 0.066445144 0.013127716 -390.39476 0 Loop time of 0.820573 on 1 procs for 559 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.394084407 -390.394757205 -390.394757205 Force two-norm initial, final = 0.327078 0.000113317 Force max component initial, final = 0.272232 8.01448e-05 Final line search alpha, max atom move = 1 8.01448e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59025 | 0.59025 | 0.59025 | 0.0 | 71.93 Neigh | 0.089137 | 0.089137 | 0.089137 | 0.0 | 10.86 Comm | 0.083856 | 0.083856 | 0.083856 | 0.0 | 10.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.07 Other | | 0.05665 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 130 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365614 -390.39058 -390.39058 100.1936 114.02952 5.678305 180.87299 -390.39058 0 365700 -390.39098 -390.39098 7.9060373 6.1430537 2.4505374 15.124521 -390.39098 0 365800 -390.39101 -390.39101 1.7209116 0.24160919 6.1979096 -1.2767839 -390.39101 0 365900 -390.39101 -390.39101 -7.3968196 -5.783136 -10.423899 -5.9834238 -390.39101 0 366000 -390.39102 -390.39102 -2.1079126 -2.1116342 -2.2962909 -1.9158128 -390.39102 0 366100 -390.39102 -390.39102 0.83825321 0.84526212 0.88890931 0.78058819 -390.39102 0 366200 -390.39102 -390.39102 -0.53329517 -0.10759606 -0.52896039 -0.96332905 -390.39102 0 366300 -390.39102 -390.39102 0.19435044 0.27914519 0.33161229 -0.027706165 -390.39102 0 366400 -390.39102 -390.39102 0.13361586 0.12157018 -0.063876396 0.3431538 -390.39102 0 366487 -390.39102 -390.39102 -0.003511248 -0.0041980339 0.0035409444 -0.0098766545 -390.39102 0 Loop time of 1.22284 on 1 procs for 873 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.390584376 -390.391016965 -390.391016965 Force two-norm initial, final = 0.261448 1.70467e-05 Force max component initial, final = 0.21814 1.19118e-05 Final line search alpha, max atom move = 1 1.19118e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90031 | 0.90031 | 0.90031 | 0.0 | 73.62 Neigh | 0.15429 | 0.15429 | 0.15429 | 0.0 | 12.62 Comm | 0.055265 | 0.055265 | 0.055265 | 0.0 | 4.52 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.07 Other | | 0.112 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366487 -390.38855 -390.38855 51.863103 16.939262 6.7009123 131.94913 -390.38855 0 366500 -390.38859 -390.38859 -5.7187014 -20.138118 20.436378 -17.454364 -390.38859 0 366600 -390.38867 -390.38867 18.51438 19.522425 19.607719 16.412996 -390.38867 0 366700 -390.38869 -390.38869 -0.96092404 -3.7159595 3.2164605 -2.3832732 -390.38869 0 366800 -390.3887 -390.3887 2.6070425 0.83522354 4.5704411 2.4154628 -390.3887 0 366900 -390.3887 -390.3887 -0.23583185 -0.36773063 0.092238244 -0.43200316 -390.3887 0 367000 -390.3887 -390.3887 1.1014658 1.386958 0.86441285 1.0530266 -390.3887 0 367100 -390.3887 -390.3887 0.65120291 0.25921854 1.4842034 0.21018679 -390.3887 0 367200 -390.3887 -390.3887 -0.003971487 -0.029458619 -0.046137193 0.06368135 -390.3887 0 367300 -390.3887 -390.3887 0.0019464577 0.0012067657 -0.000425923 0.0050585304 -390.3887 0 367395 -390.3887 -390.3887 0.00064654248 0.0023885963 -0.0055580401 0.0051090713 -390.3887 0 Loop time of 0.954798 on 1 procs for 908 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.388552337 -390.388699798 -390.388699798 Force two-norm initial, final = 0.161771 1.32012e-05 Force max component initial, final = 0.159174 6.70589e-06 Final line search alpha, max atom move = 1 6.70589e-06 Iterations, force evaluations = 908 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79608 | 0.79608 | 0.79608 | 0.0 | 83.38 Neigh | 0.046784 | 0.046784 | 0.046784 | 0.0 | 4.90 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 2.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.08793 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367395 -390.38684 -390.38684 29.76325 23.662026 3.8243389 61.803385 -390.38684 0 367400 -390.38685 -390.38685 3.5591389 2.4779001 4.4045119 3.7950046 -390.38685 0 367500 -390.38687 -390.38687 -2.446512 -1.9383933 -3.5376531 -1.8634896 -390.38687 0 367600 -390.38687 -390.38687 -6.4785465 -4.6789511 -10.877375 -3.8793136 -390.38687 0 367700 -390.38687 -390.38687 0.12247573 0.10894343 0.28194409 -0.023460324 -390.38687 0 367800 -390.38687 -390.38687 -0.042667699 -0.041773191 -0.071617068 -0.014612839 -390.38687 0 367900 -390.38687 -390.38687 0.001504613 0.00091307429 -0.00069022507 0.0042909898 -390.38687 0 368000 -390.38687 -390.38687 0.00056189704 0.00054720181 -0.00040929537 0.0015477847 -390.38687 0 368097 -390.38687 -390.38687 -0.0026624706 -0.0015834142 -0.005871309 -0.00053268858 -390.38687 0 Loop time of 0.470217 on 1 procs for 702 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.386844974 -390.386871911 -390.386871911 Force two-norm initial, final = 0.0803512 7.91344e-06 Force max component initial, final = 0.0745645 7.08416e-06 Final line search alpha, max atom move = 1 7.08416e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38671 | 0.38671 | 0.38671 | 0.0 | 82.24 Neigh | 0.012113 | 0.012113 | 0.012113 | 0.0 | 2.58 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 3.25 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.14 Other | | 0.05536 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368097 -390.38664 -390.38664 -98.186285 -158.52303 -15.578744 -120.45708 -390.38664 0 368100 -390.38666 -390.38666 45.167712 49.052919 35.477887 50.972328 -390.38666 0 368200 -390.38694 -390.38694 1.487064 2.7966245 -1.1631836 2.8277511 -390.38694 0 368300 -390.38695 -390.38695 1.351883 1.8274006 0.37100594 1.8572426 -390.38695 0 368400 -390.38696 -390.38696 7.7092505 4.8300186 9.1636044 9.1341284 -390.38696 0 368500 -390.38696 -390.38696 2.148229 0.040084847 3.2869282 3.117674 -390.38696 0 368600 -390.38696 -390.38696 1.6408873 1.3051246 0.88028199 2.7372554 -390.38696 0 368700 -390.38696 -390.38696 0.67765827 0.60696294 0.8958758 0.53013607 -390.38696 0 368800 -390.38696 -390.38696 -0.023502431 -0.01494823 -0.034253925 -0.021305138 -390.38696 0 368827 -390.38696 -390.38696 0.023713384 0.050277665 -0.015771446 0.036633932 -390.38696 0 Loop time of 0.942588 on 1 procs for 730 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.386635218 -390.38696396 -390.38696396 Force two-norm initial, final = 0.245592 8.90333e-05 Force max component initial, final = 0.191267 6.06629e-05 Final line search alpha, max atom move = 1 6.06629e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72449 | 0.72449 | 0.72449 | 0.0 | 76.86 Neigh | 0.061499 | 0.061499 | 0.061499 | 0.0 | 6.52 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 3.78 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.08 Other | | 0.1201 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368827 -390.39036 -390.39036 -87.953617 -111.53192 -11.507549 -140.82138 -390.39036 0 368900 -390.39075 -390.39075 -13.409241 3.9176936 -46.690823 2.5454064 -390.39075 0 369000 -390.39077 -390.39077 -6.1076088 -1.9367502 -14.58802 -1.7980565 -390.39077 0 369100 -390.39077 -390.39077 -3.1717767 -3.2195653 -3.288691 -3.0070737 -390.39077 0 369200 -390.39077 -390.39077 1.2724975 1.3706645 1.5521495 0.8946785 -390.39077 0 369300 -390.39077 -390.39077 0.07956809 0.31591999 -0.10698043 0.02976471 -390.39077 0 369400 -390.39077 -390.39077 -0.30571496 -0.37493028 -0.32300401 -0.21921059 -390.39077 0 369500 -390.39077 -390.39077 0.022409957 0.094509815 -0.04780446 0.020524517 -390.39077 0 369546 -390.39077 -390.39077 -0.0049820098 -0.0013760675 -0.014591671 0.0010217094 -390.39077 0 Loop time of 0.746213 on 1 procs for 719 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.390358509 -390.390774265 -390.390774265 Force two-norm initial, final = 0.225314 1.79853e-05 Force max component initial, final = 0.16987 1.75978e-05 Final line search alpha, max atom move = 1 1.75978e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62632 | 0.62632 | 0.62632 | 0.0 | 83.93 Neigh | 0.024756 | 0.024756 | 0.024756 | 0.0 | 3.32 Comm | 0.019062 | 0.019062 | 0.019062 | 0.0 | 2.55 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.10 Other | | 0.07519 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 67 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369546 -390.39701 -390.39701 -94.840329 -116.68925 -8.617877 -159.21387 -390.39701 0 369600 -390.39772 -390.39772 8.3380697 12.435314 6.7055592 5.8733355 -390.39772 0 369700 -390.39775 -390.39775 5.3993335 2.1699021 13.175368 0.85273058 -390.39775 0 369800 -390.39776 -390.39776 -0.66083566 0.60721368 -3.3591978 0.76947709 -390.39776 0 369900 -390.39776 -390.39776 0.29746116 0.5592681 -0.19477611 0.52789151 -390.39776 0 370000 -390.39776 -390.39776 -0.11673967 -0.66882605 -0.021816577 0.34042363 -390.39776 0 370100 -390.39776 -390.39776 -0.11200769 -0.28222976 -0.10966528 0.055871961 -390.39776 0 370200 -390.39776 -390.39776 0.0022390723 0.008080492 0.011115802 -0.012479077 -390.39776 0 370300 -390.39776 -390.39776 0.026574681 0.0096989797 0.040076694 0.02994837 -390.39776 0 370400 -390.39776 -390.39776 0.018218009 0.0071081753 0.03089592 0.016649931 -390.39776 0 370469 -390.39776 -390.39776 -0.012001074 -0.020612556 -0.0059779983 -0.0094126667 -390.39776 0 Loop time of 1.37659 on 1 procs for 923 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.397014281 -390.397764054 -390.397764054 Force two-norm initial, final = 0.249407 3.12054e-05 Force max component initial, final = 0.192025 2.4858e-05 Final line search alpha, max atom move = 1 2.4858e-05 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 83.54 Neigh | 0.045007 | 0.045007 | 0.045007 | 0.0 | 3.27 Comm | 0.056554 | 0.056554 | 0.056554 | 0.0 | 4.11 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.08 Other | | 0.1238 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370469 -390.4092 -390.4092 -135.39609 -173.10919 -27.555468 -205.52362 -390.4092 0 370500 -390.41018 -390.41018 1.868725 16.317302 -15.22693 4.5158025 -390.41018 0 370600 -390.41032 -390.41032 -1.8421298 -0.11288174 -3.3639818 -2.0495258 -390.41032 0 370700 -390.41034 -390.41034 1.3526057 2.0609768 0.45832914 1.5385112 -390.41034 0 370800 -390.41034 -390.41034 1.8153004 3.4098385 -0.078007933 2.1140707 -390.41034 0 370900 -390.41034 -390.41034 -0.13441698 -0.25979865 0.024009742 -0.16746202 -390.41034 0 371000 -390.41034 -390.41034 -0.10445626 -0.12422819 -0.17274789 -0.016392702 -390.41034 0 371100 -390.41034 -390.41034 0.035236703 0.013933914 0.062372991 0.029403203 -390.41034 0 371200 -390.41034 -390.41034 0.012348344 0.011439159 0.013003239 0.012602634 -390.41034 0 371300 -390.41034 -390.41034 -0.0012783844 -0.00099779108 -0.0012114611 -0.0016259011 -390.41034 0 371400 -390.41034 -390.41034 -0.00056642135 -0.00077148432 0.0011261251 -0.0020539048 -390.41034 0 371500 -390.41034 -390.41034 -7.9876869e-05 -0.00011680958 -3.2672638e-05 -9.0148393e-05 -390.41034 0 371600 -390.41034 -390.41034 -2.9412639e-06 -3.1052888e-06 -3.0722676e-06 -2.6462353e-06 -390.41034 0 371700 -390.41034 -390.41034 -2.8632941e-07 -8.5815831e-08 -3.8022004e-07 -3.9295235e-07 -390.41034 0 371800 -390.41034 -390.41034 -1.0481622e-09 -7.1004221e-09 -2.5875174e-09 6.543453e-09 -390.41034 0 371868 -390.41034 -390.41034 4.0961738e-09 4.5577011e-09 6.0671028e-09 1.6637174e-09 -390.41034 0 Loop time of 1.24378 on 1 procs for 1399 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409203911 -390.41033951 -390.41033951 Force two-norm initial, final = 0.339024 9.53918e-12 Force max component initial, final = 0.247831 7.31344e-12 Final line search alpha, max atom move = 1 7.31344e-12 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 83.24 Neigh | 0.033462 | 0.033462 | 0.033462 | 0.0 | 2.69 Comm | 0.031592 | 0.031592 | 0.031592 | 0.0 | 2.54 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.11 Other | | 0.1417 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371868 -390.42638 -390.42638 -101.96954 -104.21156 -13.547734 -188.14934 -390.42638 0 371900 -390.42738 -390.42738 9.5538213 39.297006 -3.2745378 -7.3610046 -390.42738 0 372000 -390.42749 -390.42749 14.943323 -6.910032 14.313936 37.426066 -390.42749 0 372100 -390.4275 -390.4275 -0.54232863 -1.3565829 -0.25344002 -0.016962944 -390.4275 0 372200 -390.4275 -390.4275 -0.29910175 -0.34862884 -0.3004824 -0.248194 -390.4275 0 372300 -390.4275 -390.4275 -0.21391975 -0.21304537 -0.43207114 0.0033572575 -390.4275 0 372400 -390.4275 -390.4275 -0.085797703 -0.096044166 -0.064394604 -0.096954339 -390.4275 0 372500 -390.4275 -390.4275 0.020183909 0.011300687 0.018371529 0.03087951 -390.4275 0 372600 -390.4275 -390.4275 -0.0010300408 0.00016165973 -0.0012032764 -0.0020485057 -390.4275 0 372700 -390.4275 -390.4275 -0.0030148674 -0.0013983935 -0.0034676934 -0.0041785152 -390.4275 0 372800 -390.4275 -390.4275 -0.0018723033 -0.002441134 -0.0018413868 -0.0013343891 -390.4275 0 372900 -390.4275 -390.4275 -0.00013840034 -0.00064863032 -0.0010311044 0.0012645337 -390.4275 0 373000 -390.4275 -390.4275 0.0015462533 0.0017526944 0.0013280204 0.0015580451 -390.4275 0 373100 -390.4275 -390.4275 1.5023378e-05 1.5972565e-05 2.0847882e-05 8.2496879e-06 -390.4275 0 373200 -390.4275 -390.4275 2.3673717e-06 4.7119545e-06 -1.412606e-06 3.8027666e-06 -390.4275 0 373300 -390.4275 -390.4275 7.8157064e-07 8.6029347e-07 1.4485988e-06 3.5819682e-08 -390.4275 0 373400 -390.4275 -390.4275 7.0770745e-09 9.3660915e-09 -8.1916149e-09 2.0056747e-08 -390.4275 0 373437 -390.4275 -390.4275 -3.4520475e-09 -1.9525215e-09 -4.2733158e-09 -4.1303051e-09 -390.4275 0 Loop time of 1.4772 on 1 procs for 1569 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426382593 -390.427501171 -390.427501171 Force two-norm initial, final = 0.276714 2.02876e-11 Force max component initial, final = 0.22682 5.67288e-12 Final line search alpha, max atom move = 1 5.67288e-12 Iterations, force evaluations = 1569 3138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2399 | 1.2399 | 1.2399 | 0.0 | 83.94 Neigh | 0.029249 | 0.029249 | 0.029249 | 0.0 | 1.98 Comm | 0.049817 | 0.049817 | 0.049817 | 0.0 | 3.37 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.02 Modify | 0.0053368 | 0.0053368 | 0.0053368 | 0.0 | 0.36 Other | | 0.1526 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373437 -390.44581 -390.44581 -69.316183 -43.890003 -3.4620528 -160.59649 -390.44581 0 373500 -390.44672 -390.44672 5.7601272 -1.8841603 9.3281549 9.836387 -390.44672 0 373600 -390.44675 -390.44675 5.1137209 4.4422625 9.7597678 1.1391324 -390.44675 0 373700 -390.44676 -390.44676 -0.1410127 1.3366159 -0.40871913 -1.3509348 -390.44676 0 373800 -390.44676 -390.44676 0.073609954 0.089286368 0.044001657 0.087541837 -390.44676 0 373900 -390.44676 -390.44676 -0.31311839 -0.37813526 -0.19054782 -0.37067208 -390.44676 0 374000 -390.44676 -390.44676 -0.025980773 -0.024707668 -0.042896442 -0.01033821 -390.44676 0 374100 -390.44676 -390.44676 -0.0075555837 -0.035575516 0.0062784849 0.0066302798 -390.44676 0 374200 -390.44676 -390.44676 -0.0018566024 -0.00049921823 -0.0013153393 -0.0037552498 -390.44676 0 374300 -390.44676 -390.44676 -0.00041483874 0.0008795117 -0.0017330453 -0.00039098263 -390.44676 0 374368 -390.44676 -390.44676 -2.7988799e-05 -5.0975167e-05 -3.8635815e-05 5.6445854e-06 -390.44676 0 Loop time of 1.07681 on 1 procs for 931 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445810496 -390.446755699 -390.446755699 Force two-norm initial, final = 0.221746 1.11717e-07 Force max component initial, final = 0.193557 6.14293e-08 Final line search alpha, max atom move = 1 6.14293e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94723 | 0.94723 | 0.94723 | 0.0 | 87.97 Neigh | 0.030729 | 0.030729 | 0.030729 | 0.0 | 2.85 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 1.95 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.08 Other | | 0.07678 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374368 -390.46521 -390.46521 -81.297454 -27.168585 10.317521 -227.0413 -390.46521 0 374400 -390.46635 -390.46635 17.188724 19.768504 5.6495448 26.148123 -390.46635 0 374500 -390.4666 -390.4666 8.6963345 26.659451 -9.9019656 9.3315182 -390.4666 0 374600 -390.46661 -390.46661 -3.253987 -7.0100617 -2.091778 -0.66012123 -390.46661 0 374700 -390.46661 -390.46661 -0.32268726 -0.2651474 -0.33619712 -0.36671725 -390.46661 0 374800 -390.46661 -390.46661 0.87875072 0.88844859 1.4574247 0.29037887 -390.46661 0 374900 -390.46661 -390.46661 0.055273211 -0.15818695 0.30080893 0.023197659 -390.46661 0 374909 -390.46661 -390.46661 -0.018020309 0.00043530341 0.0021835746 -0.056679806 -390.46661 0 Loop time of 0.791796 on 1 procs for 541 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46520805 -390.466613672 -390.466613672 Force two-norm initial, final = 0.288837 7.41304e-05 Force max component initial, final = 0.273604 6.83203e-05 Final line search alpha, max atom move = 1 6.83203e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6122 | 0.6122 | 0.6122 | 0.0 | 77.32 Neigh | 0.055466 | 0.055466 | 0.055466 | 0.0 | 7.01 Comm | 0.030721 | 0.030721 | 0.030721 | 0.0 | 3.88 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.06 Other | | 0.09279 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374909 -390.48495 -390.48495 -38.732755 24.23332 23.862291 -164.29388 -390.48495 0 375000 -390.48562 -390.48562 -5.6790693 0.27317795 -4.9545496 -12.355836 -390.48562 0 375100 -390.48563 -390.48563 -1.0697138 -0.66485876 -0.72587812 -1.8184045 -390.48563 0 375200 -390.48563 -390.48563 0.1325554 0.1041632 0.081990995 0.21151201 -390.48563 0 375300 -390.48563 -390.48563 -0.16808083 -0.16050646 -0.17796211 -0.16577391 -390.48563 0 375400 -390.48563 -390.48563 0.23170996 0.22851748 0.15599009 0.3106223 -390.48563 0 375500 -390.48563 -390.48563 -0.14437625 -0.13094153 -0.12514863 -0.1770386 -390.48563 0 375600 -390.48563 -390.48563 -0.017551246 -0.0092706249 -0.036627752 -0.0067553607 -390.48563 0 375700 -390.48563 -390.48563 -0.010202699 0.011255382 -0.0064498143 -0.035413664 -390.48563 0 375800 -390.48563 -390.48563 -0.0017645414 -0.0020638435 -6.4818169e-05 -0.0031649626 -390.48563 0 375885 -390.48563 -390.48563 0.0047475341 0.00072292288 0.011973656 0.001546024 -390.48563 0 Loop time of 0.646139 on 1 procs for 976 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484953094 -390.485631487 -390.485631487 Force two-norm initial, final = 0.212061 1.76795e-05 Force max component initial, final = 0.197927 1.4421e-05 Final line search alpha, max atom move = 1 1.4421e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52767 | 0.52767 | 0.52767 | 0.0 | 81.66 Neigh | 0.030613 | 0.030613 | 0.030613 | 0.0 | 4.74 Comm | 0.022015 | 0.022015 | 0.022015 | 0.0 | 3.41 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.14 Other | | 0.06475 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375885 -390.49828 -390.49828 -12.248239 46.392636 43.843135 -126.98049 -390.49828 0 375900 -390.4984 -390.4984 -24.236533 -28.541053 -36.979385 -7.1891602 -390.4984 0 376000 -390.49848 -390.49848 2.1165174 -2.4300236 3.5859648 5.1936111 -390.49848 0 376100 -390.49848 -390.49848 0.38344142 0.60807166 -0.079479604 0.6217322 -390.49848 0 376200 -390.49848 -390.49848 0.030157117 -0.040446573 -0.17493452 0.30585245 -390.49848 0 376300 -390.49848 -390.49848 0.041807953 0.1865853 -0.035683548 -0.025477893 -390.49848 0 376400 -390.49848 -390.49848 0.024526655 0.017185632 0.03831406 0.018080273 -390.49848 0 376500 -390.49848 -390.49848 -0.00011649649 -0.0025559469 -0.0002955349 0.0025019923 -390.49848 0 376600 -390.49848 -390.49848 0.0025578733 0.0018482695 -0.00094377954 0.0067691299 -390.49848 0 376660 -390.49848 -390.49848 0.00010675552 -0.0013729118 0.0025764601 -0.00088328172 -390.49848 0 Loop time of 0.644813 on 1 procs for 775 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498281587 -390.498479441 -390.498479441 Force two-norm initial, final = 0.173515 4.58384e-06 Force max component initial, final = 0.152951 3.10298e-06 Final line search alpha, max atom move = 1 3.10298e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52325 | 0.52325 | 0.52325 | 0.0 | 81.15 Neigh | 0.020453 | 0.020453 | 0.020453 | 0.0 | 3.17 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 2.79 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.12 Other | | 0.08222 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376660 -390.50013 -390.50013 47.641876 71.523722 72.495103 -1.0931979 -390.50013 0 376700 -390.5002 -390.5002 4.2158334 5.9541037 3.0781919 3.6152047 -390.5002 0 376800 -390.5002 -390.5002 0.17174594 0.36319018 0.34670587 -0.19465824 -390.5002 0 376900 -390.5002 -390.5002 -0.073495475 0.016941618 -0.1371949 -0.10023314 -390.5002 0 377000 -390.5002 -390.5002 -0.048765586 0.059385004 -0.12379955 -0.081882213 -390.5002 0 377100 -390.5002 -390.5002 0.0038166893 0.0061955064 0.0031004368 0.0021541247 -390.5002 0 377116 -390.5002 -390.5002 -0.00053462431 -0.0010421311 -0.00055974762 -1.9942367e-06 -390.5002 0 Loop time of 0.295683 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500130214 -390.500202458 -390.500202458 Force two-norm initial, final = 0.12598 2.59485e-06 Force max component initial, final = 0.087317 1.25521e-06 Final line search alpha, max atom move = 1 1.25521e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24986 | 0.24986 | 0.24986 | 0.0 | 84.50 Neigh | 0.0051961 | 0.0051961 | 0.0051961 | 0.0 | 1.76 Comm | 0.0096476 | 0.0096476 | 0.0096476 | 0.0 | 3.26 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.14 Other | | 0.03046 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377116 -390.48942 -390.48942 141.18812 113.46975 108.25083 201.84377 -390.48942 0 377200 -390.49032 -390.49032 6.437746 6.9923843 2.0982236 10.22263 -390.49032 0 377300 -390.49036 -390.49036 4.9980699 3.3894735 7.3687034 4.2360327 -390.49036 0 377400 -390.49036 -390.49036 -0.21589025 0.34530639 0.043275423 -1.0362526 -390.49036 0 377500 -390.49036 -390.49036 -0.4131125 0.22458695 -1.2323398 -0.23158464 -390.49036 0 377600 -390.49036 -390.49036 -0.011980196 -0.047478706 -0.016573906 0.028112025 -390.49036 0 377700 -390.49036 -390.49036 0.022719828 0.02810711 0.034507409 0.0055449654 -390.49036 0 377800 -390.49036 -390.49036 -0.0023067664 -0.011280089 -0.00050237561 0.0048621654 -390.49036 0 377900 -390.49036 -390.49036 2.4604734e-06 7.1904014e-06 1.0870147e-05 -1.0679129e-05 -390.49036 0 377961 -390.49036 -390.49036 -3.913599e-08 -2.2590272e-07 4.9918757e-07 -3.9069282e-07 -390.49036 0 Loop time of 0.578651 on 1 procs for 845 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48941875 -390.490359014 -390.490359014 Force two-norm initial, final = 0.321835 4.09145e-09 Force max component initial, final = 0.243129 9.43823e-10 Final line search alpha, max atom move = 1 9.43823e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46172 | 0.46172 | 0.46172 | 0.0 | 79.79 Neigh | 0.03917 | 0.03917 | 0.03917 | 0.0 | 6.77 Comm | 0.020069 | 0.020069 | 0.020069 | 0.0 | 3.47 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.15 Other | | 0.05664 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377961 -390.46859 -390.46859 100.76777 28.839127 52.296173 221.16801 -390.46859 0 378000 -390.47017 -390.47017 -7.8977473 9.8814016 -47.509907 13.935264 -390.47017 0 378100 -390.4703 -390.4703 -9.755025 -11.789733 -4.7522534 -12.723089 -390.4703 0 378200 -390.47032 -390.47032 0.66734492 0.96438094 0.65559455 0.38205928 -390.47032 0 378300 -390.47032 -390.47032 0.20671707 0.33000035 0.15119272 0.13895814 -390.47032 0 378400 -390.47032 -390.47032 -0.41385967 -0.11924373 -0.56890244 -0.55343283 -390.47032 0 378500 -390.47032 -390.47032 0.2479462 0.20104011 0.40434634 0.13845214 -390.47032 0 378600 -390.47032 -390.47032 -0.0064205388 0.0067245691 -0.005293357 -0.020692829 -390.47032 0 378700 -390.47032 -390.47032 0.001978458 0.0024936467 0.0038262691 -0.00038454173 -390.47032 0 378800 -390.47032 -390.47032 0.0001241784 0.00052899021 0.00028413084 -0.00044058585 -390.47032 0 378900 -390.47032 -390.47032 3.4573038e-05 3.6085055e-05 3.1124987e-05 3.650907e-05 -390.47032 0 379000 -390.47032 -390.47032 1.1968789e-05 -3.5038458e-05 6.9969671e-05 9.7515507e-07 -390.47032 0 379100 -390.47032 -390.47032 -2.6680143e-08 1.7721097e-08 -6.2150049e-08 -3.5611476e-08 -390.47032 0 379200 -390.47032 -390.47032 -1.1002287e-08 -1.2472e-08 -1.6264106e-08 -4.2707541e-09 -390.47032 0 379208 -390.47032 -390.47032 1.3688763e-09 4.2227426e-09 -6.9997524e-10 5.8386162e-10 -390.47032 0 Loop time of 0.986534 on 1 procs for 1247 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468588516 -390.470315846 -390.470315846 Force two-norm initial, final = 0.30168 6.03631e-12 Force max component initial, final = 0.266466 5.0898e-12 Final line search alpha, max atom move = 1 5.0898e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8251 | 0.8251 | 0.8251 | 0.0 | 83.64 Neigh | 0.026386 | 0.026386 | 0.026386 | 0.0 | 2.67 Comm | 0.027225 | 0.027225 | 0.027225 | 0.0 | 2.76 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.12 Other | | 0.1064 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379208 -390.44074 -390.44074 143.75512 43.032425 66.827814 321.40511 -390.44074 0 379300 -390.44349 -390.44349 27.596677 42.203325 22.269529 18.317177 -390.44349 0 379400 -390.44353 -390.44353 7.3868091 7.2802099 10.879566 4.0006515 -390.44353 0 379500 -390.44354 -390.44354 1.3418216 1.4612911 1.5096118 1.054562 -390.44354 0 379600 -390.44354 -390.44354 0.88130565 0.39726313 1.3061175 0.94053633 -390.44354 0 379700 -390.44354 -390.44354 0.044088829 0.037948149 0.092405897 0.0019124418 -390.44354 0 379797 -390.44354 -390.44354 -0.0045967872 -0.014403626 -0.00098348553 0.0015967501 -390.44354 0 Loop time of 0.43885 on 1 procs for 589 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.440741644 -390.44353885 -390.44353885 Force two-norm initial, final = 0.430025 3.13243e-05 Force max component initial, final = 0.387329 1.73664e-05 Final line search alpha, max atom move = 1 1.73664e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3201 | 0.3201 | 0.3201 | 0.0 | 72.94 Neigh | 0.061809 | 0.061809 | 0.061809 | 0.0 | 14.08 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 3.83 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.03949 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379797 -390.41061 -390.41061 161.28933 59.125667 33.858188 390.88415 -390.41061 0 379800 -390.4108 -390.4108 181.42154 211.56978 181.64326 151.05157 -390.4108 0 379900 -390.41418 -390.41418 2.7545206 5.6076154 -0.45486736 3.1108136 -390.41418 0 380000 -390.41423 -390.41423 2.5723373 -1.3102294 3.7480499 5.2791913 -390.41423 0 380100 -390.41424 -390.41424 -2.695661 -7.6426515 -1.1392243 0.69489275 -390.41424 0 380200 -390.41424 -390.41424 3.1390549 1.5063941 3.0072793 4.9034912 -390.41424 0 380300 -390.41424 -390.41424 -0.76001195 -0.15438107 -0.51567241 -1.6099824 -390.41424 0 380400 -390.41424 -390.41424 0.0096011673 0.091874452 -0.023861668 -0.039209282 -390.41424 0 380500 -390.41424 -390.41424 -0.018440231 -0.001567218 -0.046613085 -0.0071403888 -390.41424 0 380600 -390.41424 -390.41424 -0.16468892 -0.084472243 -0.22625001 -0.18334451 -390.41424 0 380700 -390.41424 -390.41424 -0.031530827 -0.05356996 0.012395617 -0.053418136 -390.41424 0 380800 -390.41424 -390.41424 -0.011746883 -0.027432951 -0.024848542 0.017040845 -390.41424 0 380900 -390.41424 -390.41424 0.00041003443 0.00081194274 0.0010743463 -0.00065618578 -390.41424 0 381000 -390.41424 -390.41424 8.0212387e-05 9.6695309e-05 8.8632905e-05 5.5308947e-05 -390.41424 0 381100 -390.41424 -390.41424 4.303821e-08 1.413157e-07 2.9353106e-09 -1.5136379e-08 -390.41424 0 381200 -390.41424 -390.41424 4.0251276e-09 2.9439226e-08 -1.0063968e-09 -1.6357446e-08 -390.41424 0 381284 -390.41424 -390.41424 1.0056939e-09 -1.6425123e-09 2.1148671e-09 2.5447268e-09 -390.41424 0 Loop time of 1.35039 on 1 procs for 1487 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.410606837 -390.414241025 -390.414241025 Force two-norm initial, final = 0.508887 6.66664e-12 Force max component initial, final = 0.471193 3.06693e-12 Final line search alpha, max atom move = 1 3.06693e-12 Iterations, force evaluations = 1487 2974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.012 | 1.012 | 1.012 | 0.0 | 74.94 Neigh | 0.14251 | 0.14251 | 0.14251 | 0.0 | 10.55 Comm | 0.035525 | 0.035525 | 0.035525 | 0.0 | 2.63 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.10 Other | | 0.1587 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 201 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381284 -390.3824 -390.3824 196.78375 91.264658 52.560556 446.52604 -390.3824 0 381300 -390.38501 -390.38501 -230.86248 -296.30044 -179.92728 -216.35973 -390.38501 0 381400 -390.38616 -390.38616 -16.128602 -47.9891 -15.238308 14.841602 -390.38616 0 381500 -390.38625 -390.38625 8.7224307 16.985192 -0.28176599 9.4638662 -390.38625 0 381600 -390.38627 -390.38627 3.2313531 4.7771892 2.7923518 2.1245183 -390.38627 0 381700 -390.38627 -390.38627 0.23105512 0.27092677 0.2563501 0.16588848 -390.38627 0 381800 -390.38627 -390.38627 0.44658825 0.15078129 0.79611786 0.39286559 -390.38627 0 381900 -390.38627 -390.38627 0.080920628 -0.026714723 -0.56268779 0.83216439 -390.38627 0 382000 -390.38627 -390.38627 0.16983906 0.18811753 0.04137633 0.28002332 -390.38627 0 382100 -390.38627 -390.38627 -0.027540534 -0.024677721 -0.021727395 -0.036216485 -390.38627 0 382200 -390.38627 -390.38627 -0.011042847 -0.00974608 -0.012268316 -0.011114144 -390.38627 0 382300 -390.38627 -390.38627 -0.0046471927 -0.0012344923 -0.0056533041 -0.0070537818 -390.38627 0 382400 -390.38627 -390.38627 3.6593263e-05 0.00080221346 -0.00046385929 -0.00022857438 -390.38627 0 382500 -390.38627 -390.38627 3.4664472e-06 -5.0294619e-05 6.3623776e-05 -2.929815e-06 -390.38627 0 382600 -390.38627 -390.38627 -3.7318921e-05 -4.8446288e-05 -4.2720177e-05 -2.0790299e-05 -390.38627 0 382681 -390.38627 -390.38627 -4.904265e-06 4.2471704e-06 2.1715221e-05 -4.0675186e-05 -390.38627 0 Loop time of 1.29406 on 1 procs for 1397 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.382400701 -390.386273348 -390.386273348 Force two-norm initial, final = 0.582386 5.80431e-08 Force max component initial, final = 0.53849 4.90423e-08 Final line search alpha, max atom move = 1 4.90423e-08 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0293 | 1.0293 | 1.0293 | 0.0 | 79.54 Neigh | 0.079388 | 0.079388 | 0.079388 | 0.0 | 6.13 Comm | 0.048223 | 0.048223 | 0.048223 | 0.0 | 3.73 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.025296 | 0.025296 | 0.025296 | 0.0 | 1.95 Other | | 0.1116 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14468 Ave neighs/atom = 124.724 Neighbor list builds = 220 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382681 -390.35945 -390.35945 198.18077 119.14358 56.385062 419.01367 -390.35945 0 382700 -390.36201 -390.36201 13.96609 -84.045127 9.0876092 116.85579 -390.36201 0 382800 -390.36241 -390.36241 -11.889083 -6.0764929 -12.232515 -17.35824 -390.36241 0 382900 -390.36244 -390.36244 4.0422032 -3.9091368 5.1043545 10.931392 -390.36244 0 383000 -390.36248 -390.36248 -0.61339455 1.6925589 0.49730314 -4.0300457 -390.36248 0 383100 -390.36248 -390.36248 -0.26365146 -0.16319863 -0.72190908 0.094153342 -390.36248 0 383200 -390.36248 -390.36248 0.44770702 0.70389762 0.62296232 0.016261134 -390.36248 0 383300 -390.36248 -390.36248 0.34584162 1.8164478 -0.58135275 -0.19757017 -390.36248 0 383400 -390.36248 -390.36248 0.4596459 1.0240169 -0.31913874 0.67405955 -390.36248 0 383500 -390.36248 -390.36248 -0.12977739 0.24813962 -0.23988945 -0.39758233 -390.36248 0 383600 -390.36248 -390.36248 0.25442557 -0.29719312 0.7173176 0.34315223 -390.36248 0 383700 -390.36248 -390.36248 0.21304816 0.90781559 0.12549807 -0.39416919 -390.36248 0 383800 -390.36248 -390.36248 0.00044587719 0.00052837465 0.0016982626 -0.00088900565 -390.36248 0 383802 -390.36248 -390.36248 -0.0061021047 -0.005977361 -0.0064008722 -0.005928081 -390.36248 0 Loop time of 0.777598 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.359450611 -390.362479319 -390.362479319 Force two-norm initial, final = 0.555694 1.28188e-05 Force max component initial, final = 0.505555 7.72637e-06 Final line search alpha, max atom move = 1 7.72637e-06 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59466 | 0.59466 | 0.59466 | 0.0 | 76.47 Neigh | 0.080133 | 0.080133 | 0.080133 | 0.0 | 10.31 Comm | 0.028206 | 0.028206 | 0.028206 | 0.0 | 3.63 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.14 Other | | 0.07331 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 242 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383802 -390.34063 -390.34063 159.62761 109.74387 36.17885 332.96012 -390.34063 0 383900 -390.34285 -390.34285 -29.295562 -52.0043 -27.631258 -8.2511271 -390.34285 0 384000 -390.3429 -390.3429 -7.451673 -1.0391641 -8.4405737 -12.875281 -390.3429 0 384100 -390.34292 -390.34292 6.5092136 8.9959929 5.9956027 4.5360452 -390.34292 0 384200 -390.34293 -390.34293 -0.34893803 -0.38921392 -0.51236312 -0.14523706 -390.34293 0 384300 -390.34294 -390.34294 -0.062515725 0.17434528 -0.26300139 -0.098891058 -390.34294 0 384400 -390.34294 -390.34294 0.53506476 1.0255039 0.093455185 0.48623516 -390.34294 0 384500 -390.34294 -390.34294 0.098570711 0.083433901 0.13100066 0.081277569 -390.34294 0 384530 -390.34294 -390.34294 0.0032448221 0.008211281 0.0050622083 -0.003539023 -390.34294 0 Loop time of 0.846749 on 1 procs for 728 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340634522 -390.342935222 -390.342935222 Force two-norm initial, final = 0.45041 1.57401e-05 Force max component initial, final = 0.401855 9.91285e-06 Final line search alpha, max atom move = 1 9.91285e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67243 | 0.67243 | 0.67243 | 0.0 | 79.41 Neigh | 0.071853 | 0.071853 | 0.071853 | 0.0 | 8.49 Comm | 0.033372 | 0.033372 | 0.033372 | 0.0 | 3.94 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.08 Other | | 0.06827 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 219 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384530 -390.32382 -390.32382 81.44587 22.437911 -24.790095 246.68979 -390.32382 0 384600 -390.32507 -390.32507 -0.16082543 -20.634554 3.2473932 16.904685 -390.32507 0 384700 -390.3251 -390.3251 8.8351457 13.599418 7.6172826 5.288736 -390.3251 0 384800 -390.32511 -390.32511 -2.6433233 -4.2989261 -2.3824515 -1.2485923 -390.32511 0 384900 -390.32512 -390.32512 -0.17583934 -0.22500786 -0.16929644 -0.13321372 -390.32512 0 385000 -390.32512 -390.32512 -0.096820231 -0.27483823 -0.017359706 0.0017372463 -390.32512 0 385100 -390.32512 -390.32512 0.0048668841 -0.014938542 -0.035163028 0.064702222 -390.32512 0 385142 -390.32512 -390.32512 -0.01903301 -0.035683785 0.035421635 -0.056836879 -390.32512 0 Loop time of 0.763767 on 1 procs for 612 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32381748 -390.325115376 -390.325115376 Force two-norm initial, final = 0.321228 0.000110123 Force max component initial, final = 0.297823 6.86109e-05 Final line search alpha, max atom move = 1 6.86109e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52602 | 0.52602 | 0.52602 | 0.0 | 68.87 Neigh | 0.15434 | 0.15434 | 0.15434 | 0.0 | 20.21 Comm | 0.031918 | 0.031918 | 0.031918 | 0.0 | 4.18 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.09 Other | | 0.05065 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 198 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385142 -390.30909 -390.30909 58.2903 25.458182 -54.740873 204.15359 -390.30909 0 385200 -390.3099 -390.3099 -17.353061 7.369697 -21.384931 -38.04395 -390.3099 0 385300 -390.30994 -390.30994 4.209019 -20.43606 11.410297 21.65282 -390.30994 0 385400 -390.30995 -390.30995 -0.82978186 -0.38144674 -0.98034325 -1.1275556 -390.30995 0 385500 -390.30995 -390.30995 -0.20967778 -0.65425228 -0.12221037 0.14742932 -390.30995 0 385600 -390.30995 -390.30995 -1.7530338 0.50066327 -2.3916458 -3.3681188 -390.30995 0 385700 -390.30995 -390.30995 -0.1003985 -0.37288114 0.019123731 0.052561915 -390.30995 0 385800 -390.30995 -390.30995 -0.86990714 -0.32058533 -0.46313676 -1.8259993 -390.30995 0 385900 -390.30995 -390.30995 0.0057240028 0.0022431654 0.017728831 -0.0027999876 -390.30995 0 386000 -390.30995 -390.30995 0.0056814785 0.0064084068 0.0036862815 0.0069497472 -390.30995 0 386003 -390.30995 -390.30995 -0.0014979255 -0.0003658343 -0.0015097668 -0.0026181754 -390.30995 0 Loop time of 0.860457 on 1 procs for 861 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.30908706 -390.309949476 -390.309949476 Force two-norm initial, final = 0.273509 6.82431e-06 Force max component initial, final = 0.246513 3.1611e-06 Final line search alpha, max atom move = 1 3.1611e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60487 | 0.60487 | 0.60487 | 0.0 | 70.30 Neigh | 0.14416 | 0.14416 | 0.14416 | 0.0 | 16.75 Comm | 0.041596 | 0.041596 | 0.041596 | 0.0 | 4.83 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.012972 | 0.012972 | 0.012972 | 0.0 | 1.51 Other | | 0.05668 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 198 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386003 -390.29747 -390.29747 67.858402 61.72537 -42.090166 183.94 -390.29747 0 386100 -390.29809 -390.29809 -1.7878644 2.2399878 -4.5873076 -3.0162733 -390.29809 0 386200 -390.2981 -390.2981 7.0422735 11.227946 5.2686173 4.6302571 -390.2981 0 386300 -390.29811 -390.29811 1.6117071 1.6596924 1.8599697 1.3154593 -390.29811 0 386400 -390.29811 -390.29811 1.051571 0.60228969 2.1821961 0.37022721 -390.29811 0 386500 -390.29811 -390.29811 -0.98291838 -0.88646074 -1.0726642 -0.98963017 -390.29811 0 386600 -390.29811 -390.29811 0.028177431 0.022868815 0.028516666 0.033146811 -390.29811 0 386700 -390.29811 -390.29811 -0.0048368976 -0.0058393552 -0.0067221512 -0.0019491863 -390.29811 0 386800 -390.29811 -390.29811 -0.00069928672 -0.00066535544 0.00074293448 -0.0021754392 -390.29811 0 386900 -390.29811 -390.29811 -0.00026860225 -0.0033407606 0.00050144175 0.0020335121 -390.29811 0 387000 -390.29811 -390.29811 -5.3339052e-05 -0.00034066971 0.00015311609 2.7536465e-05 -390.29811 0 387100 -390.29811 -390.29811 0.00010910384 -0.00015279798 -0.00028844035 0.00076854985 -390.29811 0 387200 -390.29811 -390.29811 6.8178368e-08 9.6790509e-08 5.2159888e-08 5.5584708e-08 -390.29811 0 387263 -390.29811 -390.29811 1.4135927e-08 2.5736664e-08 -2.4899497e-08 4.1570615e-08 -390.29811 0 Loop time of 1.34309 on 1 procs for 1260 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.297468293 -390.298113398 -390.298113398 Force two-norm initial, final = 0.2529 1.137e-10 Force max component initial, final = 0.222132 5.01993e-11 Final line search alpha, max atom move = 1 5.01993e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 85.65 Neigh | 0.042675 | 0.042675 | 0.042675 | 0.0 | 3.18 Comm | 0.028112 | 0.028112 | 0.028112 | 0.0 | 2.09 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.09 Other | | 0.1205 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387263 -390.28977 -390.28977 72.71589 105.44891 -33.716674 146.41543 -390.28977 0 387300 -390.29011 -390.29011 -95.764854 -88.460135 -135.32067 -63.513759 -390.29011 0 387400 -390.29017 -390.29017 8.324401 13.770213 2.3730563 8.8299341 -390.29017 0 387500 -390.29017 -390.29017 2.656548 5.7734832 -1.1743984 3.3705592 -390.29017 0 387600 -390.29018 -390.29018 -0.25350893 -0.32546843 -0.20548208 -0.22957629 -390.29018 0 387700 -390.29019 -390.29019 0.12768658 0.16908907 0.095935801 0.11803487 -390.29019 0 387800 -390.29019 -390.29019 0.044968909 0.03838132 0.065027951 0.031497457 -390.29019 0 387900 -390.29019 -390.29019 -0.041563866 -0.045055315 -0.047274108 -0.032362176 -390.29019 0 388000 -390.29019 -390.29019 -0.0040666723 -0.0078788872 0.0093813153 -0.013702445 -390.29019 0 388100 -390.29019 -390.29019 -0.016652912 -0.061091769 -0.036891462 0.048024496 -390.29019 0 388200 -390.29019 -390.29019 -0.01279995 -0.010700063 -0.00043672708 -0.027263059 -390.29019 0 388223 -390.29019 -390.29019 0.0078277443 0.028636484 0.011526055 -0.016679306 -390.29019 0 Loop time of 1.12999 on 1 procs for 960 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.289773971 -390.290185296 -390.290185296 Force two-norm initial, final = 0.230504 4.52895e-05 Force max component initial, final = 0.17684 3.45896e-05 Final line search alpha, max atom move = 1 3.45896e-05 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91554 | 0.91554 | 0.91554 | 0.0 | 81.02 Neigh | 0.058208 | 0.058208 | 0.058208 | 0.0 | 5.15 Comm | 0.04141 | 0.04141 | 0.04141 | 0.0 | 3.66 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.10 Other | | 0.1136 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388223 -390.28662 -390.28662 81.145682 159.16344 -24.5809 108.8545 -390.28662 0 388300 -390.28685 -390.28685 -17.64959 -8.9253485 -38.503801 -5.5196194 -390.28685 0 388400 -390.28686 -390.28686 2.2725896 2.9598633 0.82086407 3.0370414 -390.28686 0 388500 -390.28686 -390.28686 9.5521249 8.163675 13.153375 7.3393249 -390.28686 0 388600 -390.28686 -390.28686 -0.20229777 -0.59251437 0.62677307 -0.64115201 -390.28686 0 388700 -390.28686 -390.28686 0.14765754 0.065410921 0.099266453 0.27829526 -390.28686 0 388800 -390.28686 -390.28686 -0.35213533 0.24429259 -0.89081915 -0.40987943 -390.28686 0 388900 -390.28686 -390.28686 0.052805023 0.11057435 -0.0023670869 0.050207806 -390.28686 0 389000 -390.28686 -390.28686 -0.029206375 -0.066483781 0.027444652 -0.048579995 -390.28686 0 389100 -390.28686 -390.28686 -0.0054878731 -0.0017727943 -0.0092835036 -0.0054073214 -390.28686 0 389170 -390.28686 -390.28686 -0.0069161052 -0.0017447627 -0.0099418067 -0.0090617462 -390.28686 0 Loop time of 1.02665 on 1 procs for 947 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286620067 -390.286860476 -390.286860476 Force two-norm initial, final = 0.239202 1.66274e-05 Force max component initial, final = 0.192268 1.20121e-05 Final line search alpha, max atom move = 1 1.20121e-05 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84253 | 0.84253 | 0.84253 | 0.0 | 82.07 Neigh | 0.038991 | 0.038991 | 0.038991 | 0.0 | 3.80 Comm | 0.02838 | 0.02838 | 0.02838 | 0.0 | 2.76 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.11 Other | | 0.1154 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389170 -390.28646 -390.28646 8.0773657 13.076738 -15.334038 26.489397 -390.28646 0 389200 -390.28648 -390.28648 1.6139427 1.2989938 2.5661742 0.97666013 -390.28648 0 389300 -390.28648 -390.28648 -1.539101 -2.0038884 -0.83208309 -1.7813315 -390.28648 0 389400 -390.28648 -390.28648 0.2883487 0.12313317 0.66874519 0.073167739 -390.28648 0 389500 -390.28648 -390.28648 -0.13633957 -0.15458026 -0.14150475 -0.11293371 -390.28648 0 389600 -390.28648 -390.28648 0.0041106999 -0.030071072 -0.0060865516 0.048489724 -390.28648 0 389700 -390.28648 -390.28648 -0.0011710791 0.00096981859 -0.0045170632 3.4007147e-05 -390.28648 0 389769 -390.28648 -390.28648 0.00072930891 0.0015777507 -0.0010983914 0.0017085674 -390.28648 0 Loop time of 0.829186 on 1 procs for 599 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286461996 -390.286483146 -390.286483146 Force two-norm initial, final = 0.0423024 5.81582e-06 Force max component initial, final = 0.0320032 2.06419e-06 Final line search alpha, max atom move = 1 2.06419e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66152 | 0.66152 | 0.66152 | 0.0 | 79.78 Neigh | 0.022876 | 0.022876 | 0.022876 | 0.0 | 2.76 Comm | 0.030031 | 0.030031 | 0.030031 | 0.0 | 3.62 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.08 Other | | 0.114 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389769 -390.28623 -390.28623 -6.5308638 10.939728 -8.102658 -22.429661 -390.28623 0 389800 -390.28623 -390.28623 -1.2673156 -0.54030901 -1.2598571 -2.0017809 -390.28623 0 389900 -390.28623 -390.28623 -0.19535231 0.33024797 -1.0090729 0.092768051 -390.28623 0 390000 -390.28624 -390.28624 0.039500139 0.1412273 0.0076131169 -0.03034 -390.28624 0 390100 -390.28624 -390.28624 -0.014121576 -0.012741752 -0.020924339 -0.0086986369 -390.28624 0 390200 -390.28624 -390.28624 -0.015167742 -0.037861076 -0.010354408 0.0027122586 -390.28624 0 390220 -390.28624 -390.28624 -0.0071785905 -0.014924424 -0.0070590711 0.00044772359 -390.28624 0 Loop time of 0.306567 on 1 procs for 451 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286229883 -390.286235069 -390.286235069 Force two-norm initial, final = 0.0327438 2.15512e-05 Force max component initial, final = 0.0270991 1.8031e-05 Final line search alpha, max atom move = 1 1.8031e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26514 | 0.26514 | 0.26514 | 0.0 | 86.49 Neigh | 0.0030797 | 0.0030797 | 0.0030797 | 0.0 | 1.00 Comm | 0.0090711 | 0.0090711 | 0.0090711 | 0.0 | 2.96 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.13 Other | | 0.02881 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390220 -390.28701 -390.28701 -58.884168 -92.64523 0.76741608 -84.77469 -390.28701 0 390300 -390.28713 -390.28713 -12.875526 -7.7091806 -22.338106 -8.5792931 -390.28713 0 390400 -390.28714 -390.28714 -3.3690346 -3.1025589 -4.545888 -2.4586569 -390.28714 0 390500 -390.28715 -390.28715 2.6408227 2.794808 3.0816605 2.0459994 -390.28715 0 390600 -390.28715 -390.28715 -0.057259418 -0.066112685 -0.089166534 -0.016499035 -390.28715 0 390700 -390.28715 -390.28715 0.065513666 0.1051193 0.086581 0.004840694 -390.28715 0 390800 -390.28715 -390.28715 0.067876993 0.09837411 0.049021171 0.056235698 -390.28715 0 390869 -390.28715 -390.28715 0.019161075 0.0078720668 0.0053162191 0.044294939 -390.28715 0 Loop time of 0.409961 on 1 procs for 649 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.28700608 -390.287146176 -390.287146176 Force two-norm initial, final = 0.155412 5.69006e-05 Force max component initial, final = 0.111931 5.35138e-05 Final line search alpha, max atom move = 1 5.35138e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34063 | 0.34063 | 0.34063 | 0.0 | 83.09 Neigh | 0.012619 | 0.012619 | 0.012619 | 0.0 | 3.08 Comm | 0.013887 | 0.013887 | 0.013887 | 0.0 | 3.39 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.15 Other | | 0.04209 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390869 -390.29234 -390.29234 -78.456613 -113.41961 9.5059464 -131.45617 -390.29234 0 390900 -390.29264 -390.29264 -13.08698 -18.945492 -10.118965 -10.196483 -390.29264 0 391000 -390.2927 -390.2927 35.500672 60.991574 10.94889 34.561552 -390.2927 0 391100 -390.29271 -390.29271 0.38375761 -0.45625115 1.693004 -0.085480026 -390.29271 0 391200 -390.29271 -390.29271 -2.5998421 -3.5657653 -1.8335176 -2.4002435 -390.29271 0 391300 -390.29271 -390.29271 -0.10591218 -0.27733925 -0.1800811 0.1396838 -390.29271 0 391400 -390.29272 -390.29272 0.11714704 0.0084407012 0.31402008 0.028980343 -390.29272 0 391500 -390.29272 -390.29272 0.072295174 0.12055962 0.020460234 0.075865665 -390.29272 0 391600 -390.29272 -390.29272 0.010070361 0.0024356384 0.013100145 0.0146753 -390.29272 0 391700 -390.29272 -390.29272 0.013829332 0.022741557 0.008943308 0.0098031315 -390.29272 0 391711 -390.29272 -390.29272 0.016402113 0.047158206 -0.011100321 0.013148453 -390.29272 0 Loop time of 0.626953 on 1 procs for 842 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292339602 -390.292715195 -390.292715195 Force two-norm initial, final = 0.217135 6.35996e-05 Force max component initial, final = 0.158807 5.69657e-05 Final line search alpha, max atom move = 1 5.69657e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53198 | 0.53198 | 0.53198 | 0.0 | 84.85 Neigh | 0.0043278 | 0.0043278 | 0.0043278 | 0.0 | 0.69 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 2.77 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.12 Other | | 0.07235 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391711 -390.30212 -390.30212 -66.446357 -61.580289 21.806788 -159.56557 -390.30212 0 391800 -390.30261 -390.30261 28.562371 48.671469 13.124325 23.89132 -390.30261 0 391900 -390.30263 -390.30263 -2.2660159 -6.1270488 1.559905 -2.230904 -390.30263 0 392000 -390.30263 -390.30263 6.8415769 6.2824512 8.8041542 5.4381253 -390.30263 0 392100 -390.30263 -390.30263 -1.8038975 -2.9410347 -0.88863771 -1.5820201 -390.30263 0 392200 -390.30263 -390.30263 -1.1826117 2.0824266 -5.0989567 -0.53130499 -390.30263 0 392300 -390.30263 -390.30263 0.093744324 0.29397799 0.32957876 -0.34232378 -390.30263 0 392400 -390.30263 -390.30263 0.042243583 0.028057608 0.021927201 0.076745939 -390.30263 0 392500 -390.30263 -390.30263 0.30870436 0.33949774 0.17286771 0.41374763 -390.30263 0 392600 -390.30263 -390.30263 0.031032937 0.017699758 0.019723699 0.055675356 -390.30263 0 392700 -390.30263 -390.30263 -0.0051713605 -0.0080706398 0.0045502307 -0.011993672 -390.30263 0 392800 -390.30263 -390.30263 -4.0233126e-05 -0.00024902731 0.00024218884 -0.00011386091 -390.30263 0 392900 -390.30263 -390.30263 -0.000135601 -0.00010406005 -0.00012154289 -0.00018120006 -390.30263 0 393000 -390.30263 -390.30263 -3.8946795e-06 -4.918217e-06 -3.6366149e-06 -3.1292066e-06 -390.30263 0 393100 -390.30263 -390.30263 -2.6332625e-06 -5.7290527e-06 -1.4822409e-06 -6.8849389e-07 -390.30263 0 393200 -390.30263 -390.30263 1.3149959e-08 1.178654e-07 -1.4678001e-07 6.8364484e-08 -390.30263 0 393234 -390.30263 -390.30263 3.2915927e-08 5.2093027e-08 1.945846e-08 2.7196293e-08 -390.30263 0 Loop time of 1.6837 on 1 procs for 1523 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.302115065 -390.302632767 -390.302632767 Force two-norm initial, final = 0.21983 7.68779e-11 Force max component initial, final = 0.192733 6.29149e-11 Final line search alpha, max atom move = 1 6.29149e-11 Iterations, force evaluations = 1523 3046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 89.14 Neigh | 0.0068707 | 0.0068707 | 0.0068707 | 0.0 | 0.41 Comm | 0.046457 | 0.046457 | 0.046457 | 0.0 | 2.76 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.09 Other | | 0.1276 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393234 -390.31556 -390.31556 -57.734948 -23.963787 30.504056 -179.74511 -390.31556 0 393300 -390.31627 -390.31627 -21.481885 -8.6140641 -30.891926 -24.939665 -390.31627 0 393400 -390.31629 -390.31629 -11.916399 -0.84994235 -22.754559 -12.144696 -390.31629 0 393500 -390.31631 -390.31631 1.8094155 0.32470463 2.9228143 2.1807275 -390.31631 0 393600 -390.31631 -390.31631 -0.24660648 -0.12797377 0.076843011 -0.68868869 -390.31631 0 393700 -390.31631 -390.31631 -0.17342931 0.22289204 -0.32194346 -0.42123652 -390.31631 0 393800 -390.31631 -390.31631 0.013064581 0.032089486 0.008525689 -0.0014214318 -390.31631 0 393900 -390.31631 -390.31631 0.010558686 0.021463482 0.0024192896 0.0077932858 -390.31631 0 393983 -390.31631 -390.31631 0.039512646 0.057712434 0.033339437 0.027486068 -390.31631 0 Loop time of 0.533276 on 1 procs for 749 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315562858 -390.316306951 -390.316306951 Force two-norm initial, final = 0.236953 9.66507e-05 Force max component initial, final = 0.217077 6.96886e-05 Final line search alpha, max atom move = 1 6.96886e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43821 | 0.43821 | 0.43821 | 0.0 | 82.17 Neigh | 0.018875 | 0.018875 | 0.018875 | 0.0 | 3.54 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 3.38 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.15 Other | | 0.05724 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393983 -390.33238 -390.33238 -55.389682 0.18233738 22.814419 -189.1658 -390.33238 0 394000 -390.33308 -390.33308 -130.34715 -120.2425 -174.62265 -96.176309 -390.33308 0 394100 -390.33329 -390.33329 23.772787 -17.728432 36.209237 52.837556 -390.33329 0 394200 -390.3333 -390.3333 -4.2834932 -7.1774183 -3.13033 -2.5427314 -390.3333 0 394300 -390.33331 -390.33331 3.5618906 3.3964803 6.2502248 1.0389667 -390.33331 0 394400 -390.33331 -390.33331 0.37697564 0.41500929 0.52487703 0.1910406 -390.33331 0 394500 -390.33331 -390.33331 0.010005276 -0.00161444 0.025534947 0.0060953211 -390.33331 0 394600 -390.33331 -390.33331 0.00350358 0.0014863333 -0.0049240843 0.013948491 -390.33331 0 394700 -390.33331 -390.33331 0.00070413047 0.0057454779 0.0027158275 -0.006348914 -390.33331 0 394800 -390.33331 -390.33331 0.00029891467 0.00064940106 0.00013003498 0.00011730799 -390.33331 0 394900 -390.33331 -390.33331 -3.8097788e-07 0.00014946269 -4.4246892e-05 -0.00010635873 -390.33331 0 395000 -390.33331 -390.33331 -6.3795928e-07 -1.1450523e-06 -3.2817128e-07 -4.4065426e-07 -390.33331 0 395100 -390.33331 -390.33331 3.1636981e-07 4.0007277e-07 3.2493707e-07 2.2409958e-07 -390.33331 0 395118 -390.33331 -390.33331 9.9995343e-09 -2.0524877e-07 1.109826e-07 1.2426477e-07 -390.33331 0 Loop time of 1.16597 on 1 procs for 1135 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33238402 -390.333305478 -390.333305478 Force two-norm initial, final = 0.24796 3.35713e-10 Force max component initial, final = 0.228422 2.478e-10 Final line search alpha, max atom move = 1 2.478e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96035 | 0.96035 | 0.96035 | 0.0 | 82.36 Neigh | 0.032377 | 0.032377 | 0.032377 | 0.0 | 2.78 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 3.25 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.09 Other | | 0.134 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395118 -390.35082 -390.35082 -92.048072 -14.496412 -31.596279 -230.05152 -390.35082 0 395200 -390.35226 -390.35226 -11.411426 -9.6062599 -13.4694 -11.158617 -390.35226 0 395300 -390.35231 -390.35231 -6.908421 -10.458774 -8.9517552 -1.3147334 -390.35231 0 395400 -390.35232 -390.35232 1.8773324 -0.57243222 5.6497245 0.55470489 -390.35232 0 395500 -390.35232 -390.35232 0.25167453 0.38096551 -0.33578037 0.70983846 -390.35232 0 395600 -390.35232 -390.35232 0.54187476 0.61982093 0.47147692 0.53432642 -390.35232 0 395700 -390.35232 -390.35232 0.0016766829 0.00070553737 -0.017385189 0.021709701 -390.35232 0 395800 -390.35232 -390.35232 0.0050516348 -0.018646559 0.025995377 0.0078060867 -390.35232 0 395843 -390.35232 -390.35232 -0.003881898 -0.004802878 -0.0068153958 -2.7420124e-05 -390.35232 0 Loop time of 0.645031 on 1 procs for 725 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350822531 -390.352320912 -390.352320912 Force two-norm initial, final = 0.302817 1.30605e-05 Force max component initial, final = 0.277752 8.22649e-06 Final line search alpha, max atom move = 1 8.22649e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52712 | 0.52712 | 0.52712 | 0.0 | 81.72 Neigh | 0.05215 | 0.05215 | 0.05215 | 0.0 | 8.08 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 2.53 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.04869 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395843 -390.37262 -390.37262 -154.11149 -117.5099 -67.97366 -276.85091 -390.37262 0 395900 -390.37491 -390.37491 0.18898248 -13.755814 2.296451 12.02631 -390.37491 0 396000 -390.37496 -390.37496 2.5202614 8.7803869 1.573434 -2.7930367 -390.37496 0 396100 -390.375 -390.375 -2.5945734 -3.4014015 -3.006086 -1.3762326 -390.375 0 396200 -390.375 -390.375 0.56492168 0.49392827 0.42529258 0.77554418 -390.375 0 396300 -390.375 -390.375 3.6663564 2.6070054 4.7549137 3.63715 -390.375 0 396400 -390.375 -390.375 0.26143989 0.44534135 0.5635264 -0.22454806 -390.375 0 396500 -390.375 -390.375 -0.019384442 -0.040037206 -0.012816501 -0.0052996175 -390.375 0 396600 -390.375 -390.375 0.022173068 0.04474129 0.017806769 0.0039711442 -390.375 0 396700 -390.375 -390.375 -0.0058298683 -0.0068317252 -0.004431673 -0.0062262067 -390.375 0 396800 -390.375 -390.375 -0.00094057602 0.0026834868 -0.00040357841 -0.0051016365 -390.375 0 396900 -390.375 -390.375 0.00034991562 0.00023646687 0.00022313284 0.00059014714 -390.375 0 397000 -390.375 -390.375 -0.00070270534 -0.00068005823 -0.00092242606 -0.00050563173 -390.375 0 397100 -390.375 -390.375 -4.6586126e-06 2.6181198e-05 -3.3699627e-05 -6.4574088e-06 -390.375 0 397200 -390.375 -390.375 -2.5514864e-06 8.7523718e-07 -3.3893693e-06 -5.1403271e-06 -390.375 0 397300 -390.375 -390.375 1.5396673e-09 1.0732437e-08 1.535845e-08 -2.1471885e-08 -390.375 0 397335 -390.375 -390.375 -4.0276173e-10 -8.8949169e-09 7.8882482e-09 -2.0161651e-10 -390.375 0 Loop time of 1.53964 on 1 procs for 1492 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372623878 -390.374999937 -390.374999937 Force two-norm initial, final = 0.396431 2.07915e-11 Force max component initial, final = 0.334183 1.07336e-11 Final line search alpha, max atom move = 1 1.07336e-11 Iterations, force evaluations = 1492 2983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2877 | 1.2877 | 1.2877 | 0.0 | 83.64 Neigh | 0.051514 | 0.051514 | 0.051514 | 0.0 | 3.35 Comm | 0.053718 | 0.053718 | 0.053718 | 0.0 | 3.49 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.09 Other | | 0.1451 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397335 -390.39976 -390.39976 -240.25491 -138.68029 -59.789984 -522.29447 -390.39976 0 397400 -390.40378 -390.40378 -3.835313 7.338343 -4.243655 -14.600627 -390.40378 0 397500 -390.40403 -390.40403 -0.7580444 -1.0519225 -0.65811399 -0.56409673 -390.40403 0 397600 -390.40404 -390.40404 0.68349171 0.88367626 0.3067714 0.86002746 -390.40404 0 397700 -390.40404 -390.40404 0.085527345 0.11612169 0.074897163 0.065563178 -390.40404 0 397800 -390.40404 -390.40404 -0.0019939703 0.053689968 -0.071540495 0.011868616 -390.40404 0 397900 -390.40404 -390.40404 0.064634465 0.07370061 0.064576769 0.055626016 -390.40404 0 398000 -390.40404 -390.40404 -0.23617695 -0.79947729 -0.11692211 0.20786854 -390.40404 0 398100 -390.40404 -390.40404 0.13785515 0.1574444 0.29756436 -0.041443316 -390.40404 0 398200 -390.40404 -390.40404 -0.001640077 -0.00091672406 -0.0014869655 -0.0025165415 -390.40404 0 398300 -390.40404 -390.40404 -0.0040645768 -0.0030863143 -0.0070479238 -0.0020594925 -390.40404 0 398400 -390.40404 -390.40404 -0.0055675921 -0.0078550451 -0.0025696102 -0.0062781212 -390.40404 0 398500 -390.40404 -390.40404 3.0321041e-06 -1.0275826e-05 6.1104496e-05 -4.1732358e-05 -390.40404 0 398600 -390.40404 -390.40404 4.2986622e-06 4.5770921e-06 5.536429e-06 2.7824654e-06 -390.40404 0 398653 -390.40404 -390.40404 -1.2146211e-08 -5.3740111e-07 3.7501673e-07 1.2594574e-07 -390.40404 0 Loop time of 1.05968 on 1 procs for 1318 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399762219 -390.404036273 -390.404036273 Force two-norm initial, final = 0.674911 8.29803e-10 Force max component initial, final = 0.630237 6.48099e-10 Final line search alpha, max atom move = 1 6.48099e-10 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79852 | 0.79852 | 0.79852 | 0.0 | 75.36 Neigh | 0.11334 | 0.11334 | 0.11334 | 0.0 | 10.70 Comm | 0.043195 | 0.043195 | 0.043195 | 0.0 | 4.08 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.11 Other | | 0.1032 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398653 -390.43583 -390.43583 -246.90226 -111.96446 -50.754145 -577.98817 -390.43583 0 398700 -390.4401 -390.4401 -31.556548 -55.025185 -24.043967 -15.600493 -390.4401 0 398800 -390.44043 -390.44043 -4.7063791 -9.0798838 -4.6734797 -0.36577386 -390.44043 0 398900 -390.44045 -390.44045 0.36513189 1.2779877 0.67010574 -0.85269782 -390.44045 0 399000 -390.44045 -390.44045 -0.1015696 -0.29110375 0.27466693 -0.28827199 -390.44045 0 399100 -390.44045 -390.44045 -0.019846841 -0.11353543 -0.036461395 0.090456301 -390.44045 0 399200 -390.44045 -390.44045 -0.16351789 -0.16887882 -0.20623953 -0.11543534 -390.44045 0 399300 -390.44045 -390.44045 -0.0027069899 -0.0022859011 -0.00037115482 -0.0054639136 -390.44045 0 399400 -390.44045 -390.44045 0.00025727646 0.00046096636 0.00024530917 6.5553854e-05 -390.44045 0 399500 -390.44045 -390.44045 0.00017447944 0.00094459024 -0.00027759464 -0.00014355727 -390.44045 0 399530 -390.44045 -390.44045 0.00017859959 0.0002128446 0.00019352683 0.00012942733 -390.44045 0 Loop time of 0.715581 on 1 procs for 877 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435832088 -390.440453904 -390.440453904 Force two-norm initial, final = 0.732734 6.42036e-07 Force max component initial, final = 0.697059 2.56546e-07 Final line search alpha, max atom move = 1 2.56546e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56539 | 0.56539 | 0.56539 | 0.0 | 79.01 Neigh | 0.050961 | 0.050961 | 0.050961 | 0.0 | 7.12 Comm | 0.037855 | 0.037855 | 0.037855 | 0.0 | 5.29 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.12 Other | | 0.06036 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399530 -390.47481 -390.47481 -238.26656 -92.195876 -35.908278 -586.69554 -390.47481 0 399600 -390.47916 -390.47916 64.426873 66.488674 20.712876 106.07907 -390.47916 0 399700 -390.47939 -390.47939 6.2294621 3.8211445 9.2774266 5.5898152 -390.47939 0 399800 -390.4794 -390.4794 4.3566937 4.0873157 6.6607165 2.3220489 -390.4794 0 399900 -390.47941 -390.47941 -2.7788734 1.0664394 -5.6312956 -3.7717641 -390.47941 0 400000 -390.47941 -390.47941 -0.056755083 -0.12866934 -0.085995453 0.044399543 -390.47941 0 400100 -390.47941 -390.47941 0.67613693 0.96019916 0.53898077 0.52923086 -390.47941 0 400200 -390.47941 -390.47941 -0.00037113961 0.004267421 -0.004721676 -0.00065916382 -390.47941 0 400300 -390.47941 -390.47941 -0.0010035534 -0.00027134252 -0.0024786576 -0.0002606601 -390.47941 0 400400 -390.47941 -390.47941 -0.001370002 -0.0010987883 -0.0016104358 -0.0014007818 -390.47941 0 400500 -390.47941 -390.47941 -4.224745e-06 -4.1830229e-06 -4.2297465e-06 -4.2614655e-06 -390.47941 0 400600 -390.47941 -390.47941 -2.7839381e-07 -2.0837183e-07 -3.499943e-07 -2.7681531e-07 -390.47941 0 400695 -390.47941 -390.47941 7.0529317e-09 3.0847153e-10 1.1639596e-08 9.2107275e-09 -390.47941 0 Loop time of 0.923884 on 1 procs for 1165 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47480919 -390.479411739 -390.479411739 Force two-norm initial, final = 0.73747 2.4596e-11 Force max component initial, final = 0.707248 1.40235e-11 Final line search alpha, max atom move = 1 1.40235e-11 Iterations, force evaluations = 1165 2329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73796 | 0.73796 | 0.73796 | 0.0 | 79.88 Neigh | 0.062365 | 0.062365 | 0.062365 | 0.0 | 6.75 Comm | 0.029179 | 0.029179 | 0.029179 | 0.0 | 3.16 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.12 Other | | 0.09308 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 171 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400695 -390.51157 -390.51157 -226.83419 -79.994601 -75.412743 -525.09524 -390.51157 0 400700 -390.51388 -390.51388 -112.61886 -392.19544 42.101855 12.23701 -390.51388 0 400800 -390.51537 -390.51537 10.313195 -0.018502773 2.5418361 28.41625 -390.51537 0 400900 -390.51543 -390.51543 1.1626304 1.4321903 1.387093 0.66860801 -390.51543 0 401000 -390.51544 -390.51544 0.37744056 0.67605518 -0.70996256 1.1662291 -390.51544 0 401100 -390.51544 -390.51544 0.00045442899 0.099829546 -0.20670196 0.1082357 -390.51544 0 401200 -390.51544 -390.51544 0.025370057 0.028644677 0.046012447 0.0014530473 -390.51544 0 401300 -390.51544 -390.51544 -0.013467028 -0.027065865 -0.02725488 0.01391966 -390.51544 0 401400 -390.51544 -390.51544 0.0041112549 0.019373878 0.00087819979 -0.007918313 -390.51544 0 401424 -390.51544 -390.51544 0.0068373001 -0.00050630268 -0.0032911034 0.024309306 -390.51544 0 Loop time of 0.53227 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511574463 -390.515438077 -390.515438077 Force two-norm initial, final = 0.665084 3.02851e-05 Force max component initial, final = 0.632742 2.93006e-05 Final line search alpha, max atom move = 1 2.93006e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4021 | 0.4021 | 0.4021 | 0.0 | 75.54 Neigh | 0.057375 | 0.057375 | 0.057375 | 0.0 | 10.78 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 3.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.14 Other | | 0.05189 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401424 -390.54032 -390.54032 -196.10385 -105.34429 -81.157577 -401.80967 -390.54032 0 401500 -390.54243 -390.54243 10.917851 27.505223 1.7949562 3.4533742 -390.54243 0 401600 -390.54253 -390.54253 -1.3245663 1.1669543 -0.042172577 -5.0984806 -390.54253 0 401700 -390.54254 -390.54254 0.37052859 0.24185086 0.58359111 0.2861438 -390.54254 0 401800 -390.54254 -390.54254 -0.029379203 0.12143722 -0.056676369 -0.15289846 -390.54254 0 401900 -390.54254 -390.54254 -0.002921034 -0.0050529848 -0.021982709 0.018272592 -390.54254 0 402000 -390.54254 -390.54254 -0.00047940764 -0.025461366 0.0077272391 0.016295904 -390.54254 0 402100 -390.54254 -390.54254 -0.016970266 0.045619897 -0.10156209 0.0050313976 -390.54254 0 402200 -390.54254 -390.54254 0.0038080231 0.0064793851 0.0047058858 0.00023879837 -390.54254 0 402275 -390.54254 -390.54254 -0.0031292274 -0.003769733 -0.0023418834 -0.0032760658 -390.54254 0 Loop time of 0.715998 on 1 procs for 851 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540324963 -390.542538681 -390.542538681 Force two-norm initial, final = 0.524075 1.1145e-05 Force max component initial, final = 0.483987 4.53882e-06 Final line search alpha, max atom move = 1 4.53882e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56298 | 0.56298 | 0.56298 | 0.0 | 78.63 Neigh | 0.058635 | 0.058635 | 0.058635 | 0.0 | 8.19 Comm | 0.020702 | 0.020702 | 0.020702 | 0.0 | 2.89 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.11 Other | | 0.07275 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402275 -390.55658 -390.55658 -145.4542 -118.12562 -78.089958 -240.14703 -390.55658 0 402300 -390.55714 -390.55714 55.657331 61.058194 63.240312 42.673486 -390.55714 0 402400 -390.55724 -390.55724 1.9808988 2.0793549 3.8824316 -0.019090007 -390.55724 0 402500 -390.55725 -390.55725 -0.030934241 -0.028049564 -0.097206803 0.032453645 -390.55725 0 402600 -390.55725 -390.55725 0.086319595 0.070216531 0.049547725 0.13919453 -390.55725 0 402700 -390.55725 -390.55725 0.06045957 0.075085675 0.042852398 0.063440637 -390.55725 0 402800 -390.55725 -390.55725 -0.032541402 -0.019229381 -0.028476179 -0.049918646 -390.55725 0 402876 -390.55725 -390.55725 -0.0020718411 -0.00079869779 -0.0074254846 0.002008659 -390.55725 0 Loop time of 0.412406 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.556578196 -390.557247798 -390.557247798 Force two-norm initial, final = 0.343228 1.04918e-05 Force max component initial, final = 0.289173 8.9396e-06 Final line search alpha, max atom move = 1 8.9396e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32748 | 0.32748 | 0.32748 | 0.0 | 79.41 Neigh | 0.027489 | 0.027489 | 0.027489 | 0.0 | 6.67 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 3.59 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.14 Other | | 0.04196 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402876 -390.55668 -390.55668 -47.539875 -82.513795 -37.222553 -22.883276 -390.55668 0 402900 -390.55669 -390.55669 4.559953 6.2645395 4.4042291 3.0110904 -390.55669 0 403000 -390.55669 -390.55669 -0.04030059 0.14236845 -0.014673017 -0.2485972 -390.55669 0 403100 -390.55669 -390.55669 0.028369591 0.1301214 0.0037640641 -0.048776692 -390.55669 0 403200 -390.55669 -390.55669 0.0024974539 -0.0033935388 0.034242041 -0.023356141 -390.55669 0 403300 -390.55669 -390.55669 -0.0017508843 -0.0026268504 0.002031154 -0.0046569566 -390.55669 0 403400 -390.55669 -390.55669 0.0012760663 0.00081764441 0.0040423741 -0.0010318196 -390.55669 0 403500 -390.55669 -390.55669 0.0031822339 0.0069116379 0.01012965 -0.0074945863 -390.55669 0 403600 -390.55669 -390.55669 -9.6859969e-06 -0.00045521782 -0.0052582478 0.0056844077 -390.55669 0 403700 -390.55669 -390.55669 4.2791833e-05 7.4481661e-05 -0.00021387131 0.00026776515 -390.55669 0 403800 -390.55669 -390.55669 2.7764273e-05 -2.1326733e-05 -2.638989e-05 0.00013100944 -390.55669 0 403900 -390.55669 -390.55669 2.6336157e-05 -2.7337579e-05 0.00012267386 -1.6327808e-05 -390.55669 0 404000 -390.55669 -390.55669 1.0208797e-05 9.0547489e-06 1.0304045e-05 1.1267597e-05 -390.55669 0 404100 -390.55669 -390.55669 -2.8761578e-08 -6.8622492e-08 -1.7703698e-08 4.145509e-11 -390.55669 0 404200 -390.55669 -390.55669 -5.2037805e-09 -4.6630823e-09 -3.8667477e-09 -7.0815116e-09 -390.55669 0 404202 -390.55669 -390.55669 5.6941446e-09 6.8083674e-09 3.7787306e-09 6.4953359e-09 -390.55669 0 Loop time of 1.01285 on 1 procs for 1326 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.556684163 -390.556694772 -390.556694772 Force two-norm initial, final = 0.112446 1.24248e-11 Force max component initial, final = 0.0993406 8.19683e-12 Final line search alpha, max atom move = 1 8.19683e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85144 | 0.85144 | 0.85144 | 0.0 | 84.06 Neigh | 0.010885 | 0.010885 | 0.010885 | 0.0 | 1.07 Comm | 0.039696 | 0.039696 | 0.039696 | 0.0 | 3.92 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.12 Other | | 0.1094 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404202 -390.54154 -390.54154 35.186733 -53.23974 -6.0831999 164.88314 -390.54154 0 404300 -390.54202 -390.54202 -2.1986646 7.2336548 1.1876574 -15.017306 -390.54202 0 404400 -390.54203 -390.54203 -0.76041546 -0.16330603 -0.73261257 -1.3853278 -390.54203 0 404500 -390.54203 -390.54203 -0.01037164 0.1116615 -0.30086981 0.15809338 -390.54203 0 404600 -390.54203 -390.54203 -0.17688466 -0.19594907 -0.12497679 -0.20972812 -390.54203 0 404700 -390.54203 -390.54203 -0.052589804 -0.018569077 -0.048139824 -0.091060512 -390.54203 0 404800 -390.54203 -390.54203 -0.00060036683 0.005478036 -0.0036978278 -0.0035813087 -390.54203 0 404900 -390.54203 -390.54203 -0.013258846 -0.025791578 -0.022262427 0.0082774682 -390.54203 0 405000 -390.54203 -390.54203 -1.8930469e-05 1.8872685e-05 -8.439354e-05 8.7294481e-06 -390.54203 0 405100 -390.54203 -390.54203 -7.7167898e-07 -5.0912284e-06 -1.4999437e-05 1.7775628e-05 -390.54203 0 405183 -390.54203 -390.54203 -3.7312685e-09 -1.3061846e-07 4.1169994e-08 7.8254661e-08 -390.54203 0 Loop time of 0.721009 on 1 procs for 981 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.54154138 -390.542028968 -390.542028968 Force two-norm initial, final = 0.21798 2.46409e-10 Force max component initial, final = 0.19849 1.57278e-10 Final line search alpha, max atom move = 1 1.57278e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59122 | 0.59122 | 0.59122 | 0.0 | 82.00 Neigh | 0.026079 | 0.026079 | 0.026079 | 0.0 | 3.62 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 3.57 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.17 Other | | 0.07661 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405183 -390.51628 -390.51628 100.69545 -13.788925 15.095359 300.77992 -390.51628 0 405200 -390.51735 -390.51735 -44.109213 -98.286654 -46.688069 12.647085 -390.51735 0 405300 -390.51746 -390.51746 -0.81659039 1.2387465 0.0480035 -3.7365212 -390.51746 0 405400 -390.51747 -390.51747 -0.15373544 -0.15287605 -0.15351151 -0.15481875 -390.51747 0 405500 -390.51747 -390.51747 0.30800049 -0.024845803 0.18975147 0.75909581 -390.51747 0 405600 -390.51747 -390.51747 0.048274815 0.042368309 0.07374367 0.028712465 -390.51747 0 405700 -390.51747 -390.51747 -0.0096501394 -0.0096893466 -0.011599449 -0.0076616221 -390.51747 0 405800 -390.51747 -390.51747 -0.0020772797 -0.006982517 0.0054889656 -0.0047382876 -390.51747 0 405900 -390.51747 -390.51747 2.1344719e-05 -0.00063746447 0.00011259535 0.00058890328 -390.51747 0 406000 -390.51747 -390.51747 3.9362024e-06 3.9155961e-06 4.3030915e-06 3.5899195e-06 -390.51747 0 406100 -390.51747 -390.51747 -2.4943833e-10 -7.4482792e-09 3.0800548e-09 3.6199094e-09 -390.51747 0 406136 -390.51747 -390.51747 2.6360118e-09 5.9221831e-09 1.2942313e-09 6.9162092e-10 -390.51747 0 Loop time of 0.779398 on 1 procs for 953 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516278152 -390.517470493 -390.517470493 Force two-norm initial, final = 0.377814 1.37133e-11 Force max component initial, final = 0.362123 7.13199e-12 Final line search alpha, max atom move = 1 7.13199e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59775 | 0.59775 | 0.59775 | 0.0 | 76.69 Neigh | 0.074253 | 0.074253 | 0.074253 | 0.0 | 9.53 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 2.93 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.12 Other | | 0.08341 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 103 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406136 -390.49052 -390.49052 182.21917 56.423976 112.59223 377.64131 -390.49052 0 406200 -390.49227 -390.49227 -6.949233 -5.1317759 -15.011989 -0.70393398 -390.49227 0 406300 -390.49232 -390.49232 -0.97399207 1.2306245 -9.5900397 5.4374391 -390.49232 0 406400 -390.49233 -390.49233 -0.38017328 -0.18780963 -0.34003976 -0.61267045 -390.49233 0 406500 -390.49233 -390.49233 0.15941981 0.10366375 0.19401025 0.18058543 -390.49233 0 406600 -390.49233 -390.49233 0.14421034 0.30730067 0.050522895 0.074807442 -390.49233 0 406700 -390.49233 -390.49233 0.17640978 0.16773095 0.35006634 0.011432043 -390.49233 0 406800 -390.49233 -390.49233 -0.049571855 -0.19035727 0.17160998 -0.12996827 -390.49233 0 406900 -390.49233 -390.49233 0.0011498252 -0.0057734994 0.016269747 -0.0070467723 -390.49233 0 407000 -390.49233 -390.49233 -0.056592301 -0.11080228 -0.098021882 0.039047257 -390.49233 0 407100 -390.49233 -390.49233 0.0020652041 0.0024354146 0.00080800632 0.0029521914 -390.49233 0 407200 -390.49233 -390.49233 0.00039214943 0.0015655477 0.00066019716 -0.0010492965 -390.49233 0 407300 -390.49233 -390.49233 2.7458046e-05 1.6024986e-05 3.1505277e-05 3.4843874e-05 -390.49233 0 407400 -390.49233 -390.49233 -1.4898633e-08 1.154116e-07 -8.4512843e-08 -7.5594659e-08 -390.49233 0 407500 -390.49233 -390.49233 -3.8227065e-09 1.2591168e-08 -3.368108e-09 -2.069118e-08 -390.49233 0 407532 -390.49233 -390.49233 -3.6182458e-09 -1.1478827e-09 4.2811146e-09 -1.3987969e-08 -390.49233 0 Loop time of 1.23975 on 1 procs for 1396 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49051592 -390.492326491 -390.492326491 Force two-norm initial, final = 0.49402 1.79525e-11 Force max component initial, final = 0.45472 1.68413e-11 Final line search alpha, max atom move = 1 1.68413e-11 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 84.19 Neigh | 0.034439 | 0.034439 | 0.034439 | 0.0 | 2.78 Comm | 0.044804 | 0.044804 | 0.044804 | 0.0 | 3.61 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.11 Other | | 0.1152 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407532 -390.46003 -390.46003 137.34102 33.137418 4.7409159 374.14473 -390.46003 0 407600 -390.46211 -390.46211 13.154559 1.7507196 18.582829 19.130128 -390.46211 0 407700 -390.46219 -390.46219 2.7319641 2.592662 3.032679 2.5705514 -390.46219 0 407800 -390.46219 -390.46219 -0.22146027 -0.16432722 -0.35228217 -0.14777141 -390.46219 0 407900 -390.46219 -390.46219 -0.01296824 0.22639661 0.010733882 -0.27603522 -390.46219 0 408000 -390.46219 -390.46219 0.15842197 0.1694638 -0.14299132 0.44879344 -390.46219 0 408076 -390.46219 -390.46219 -0.0028480055 -0.0063985717 0.0043056621 -0.0064511069 -390.46219 0 Loop time of 0.404005 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460026743 -390.462194412 -390.462194412 Force two-norm initial, final = 0.472509 1.76754e-05 Force max component initial, final = 0.450635 7.76808e-06 Final line search alpha, max atom move = 1 7.76808e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30209 | 0.30209 | 0.30209 | 0.0 | 74.77 Neigh | 0.046498 | 0.046498 | 0.046498 | 0.0 | 11.51 Comm | 0.015282 | 0.015282 | 0.015282 | 0.0 | 3.78 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.13 Other | | 0.03954 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408076 -390.4314 -390.4314 157.39336 82.03013 10.89931 379.25063 -390.4314 0 408100 -390.43337 -390.43337 77.323527 137.95855 -4.6111157 98.623148 -390.43337 0 408200 -390.43368 -390.43368 4.9586541 14.16567 2.5743759 -1.8640836 -390.43368 0 408300 -390.43371 -390.43371 -2.1254744 -2.7038588 -3.1154306 -0.5571337 -390.43371 0 408400 -390.43371 -390.43371 -0.48220726 -0.91742032 -0.69832346 0.169122 -390.43371 0 408500 -390.43371 -390.43371 0.13976862 0.11220563 0.31500049 -0.0079002547 -390.43371 0 408600 -390.43371 -390.43371 -0.15989904 -0.13517503 -0.18748255 -0.15703954 -390.43371 0 408700 -390.43371 -390.43371 0.029711505 0.027713173 0.060647267 0.00077407603 -390.43371 0 408800 -390.43371 -390.43371 0.0021443505 0.0088170471 0.00053531171 -0.0029193073 -390.43371 0 408900 -390.43371 -390.43371 0.003368892 0.0040755165 0.0043187863 0.0017123732 -390.43371 0 408959 -390.43371 -390.43371 -0.0010184192 -0.00078809563 -0.0017653189 -0.00050184318 -390.43371 0 Loop time of 0.732247 on 1 procs for 883 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431398565 -390.433707665 -390.433707665 Force two-norm initial, final = 0.487892 2.82428e-06 Force max component initial, final = 0.456895 2.12773e-06 Final line search alpha, max atom move = 1 2.12773e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6 | 0.6 | 0.6 | 0.0 | 81.94 Neigh | 0.051185 | 0.051185 | 0.051185 | 0.0 | 6.99 Comm | 0.021665 | 0.021665 | 0.021665 | 0.0 | 2.96 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.11 Other | | 0.05843 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408959 -390.40807 -390.40807 172.58387 144.24267 15.953654 357.55529 -390.40807 0 409000 -390.40992 -390.40992 11.370127 3.1456885 -0.44833028 31.413023 -390.40992 0 409100 -390.41012 -390.41012 14.72549 22.173688 11.546041 10.456742 -390.41012 0 409200 -390.41013 -390.41013 0.061453356 0.18598334 -0.25428026 0.25265699 -390.41013 0 409300 -390.41013 -390.41013 -0.15037359 0.17091656 -0.47137768 -0.15065964 -390.41013 0 409400 -390.41013 -390.41013 0.216218 0.16490234 0.21333188 0.27041977 -390.41013 0 409500 -390.41013 -390.41013 0.032083556 0.050191372 0.020112312 0.025946985 -390.41013 0 409517 -390.41013 -390.41013 0.0068453875 0.027040178 -0.0092918404 0.002787825 -390.41013 0 Loop time of 0.399005 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.408072017 -390.410128175 -390.410128175 Force two-norm initial, final = 0.482551 5.13356e-05 Force max component initial, final = 0.430887 3.25935e-05 Final line search alpha, max atom move = 1 3.25935e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28967 | 0.28967 | 0.28967 | 0.0 | 72.60 Neigh | 0.056621 | 0.056621 | 0.056621 | 0.0 | 14.19 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.87 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.13 Other | | 0.03668 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 174 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409517 -390.3921 -390.3921 164.22731 158.95067 13.547546 320.18372 -390.3921 0 409600 -390.39353 -390.39353 -26.179816 -23.143636 -18.809226 -36.586587 -390.39353 0 409700 -390.39358 -390.39358 -1.7348024 -1.489376 -2.2202908 -1.4947405 -390.39358 0 409800 -390.39359 -390.39359 0.37247372 0.22782773 0.27234337 0.61725004 -390.39359 0 409900 -390.39359 -390.39359 -0.18795641 0.25803964 -0.15084534 -0.67106352 -390.39359 0 410000 -390.39359 -390.39359 -0.12306101 -0.16116781 -0.14061189 -0.067403339 -390.39359 0 410058 -390.39359 -390.39359 0.087821653 0.07090628 0.15188955 0.040669127 -390.39359 0 Loop time of 0.379364 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.392103009 -390.393592092 -390.393592092 Force two-norm initial, final = 0.444983 0.000214185 Force max component initial, final = 0.385985 0.000183192 Final line search alpha, max atom move = 1 0.000183192 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28795 | 0.28795 | 0.28795 | 0.0 | 75.90 Neigh | 0.040675 | 0.040675 | 0.040675 | 0.0 | 10.72 Comm | 0.013992 | 0.013992 | 0.013992 | 0.0 | 3.69 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.13 Other | | 0.03616 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410058 -390.38074 -390.38074 120.10226 101.22699 -0.19432341 259.27411 -390.38074 0 410100 -390.38154 -390.38154 -38.991167 -59.239789 -21.838453 -35.895259 -390.38154 0 410200 -390.38164 -390.38164 38.819723 17.902846 48.827907 49.728417 -390.38164 0 410300 -390.38166 -390.38166 -7.0900026 -6.1390266 -8.5328934 -6.5980877 -390.38166 0 410400 -390.38166 -390.38166 -0.044972455 -0.1030035 0.072766012 -0.10467988 -390.38166 0 410500 -390.38166 -390.38166 -0.21370511 -0.11926829 -0.5354457 0.013598669 -390.38166 0 410600 -390.38166 -390.38166 -0.083762193 -0.082117186 -0.086263853 -0.082905541 -390.38166 0 410700 -390.38166 -390.38166 0.018881192 0.040911197 0.0097527546 0.0059796256 -390.38166 0 410800 -390.38166 -390.38166 -0.00034740879 0.00051163842 -0.0029689641 0.0014150993 -390.38166 0 410871 -390.38166 -390.38166 0.00057236675 0.00084649383 -4.4415672e-05 0.00091502208 -390.38166 0 Loop time of 0.774615 on 1 procs for 813 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380735905 -390.381663314 -390.381663314 Force two-norm initial, final = 0.3457 1.75991e-06 Force max component initial, final = 0.312647 1.10328e-06 Final line search alpha, max atom move = 1 1.10328e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63322 | 0.63322 | 0.63322 | 0.0 | 81.75 Neigh | 0.043622 | 0.043622 | 0.043622 | 0.0 | 5.63 Comm | 0.020163 | 0.020163 | 0.020163 | 0.0 | 2.60 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.10 Other | | 0.07671 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410871 -390.3739 -390.3739 126.13035 147.76317 2.5158078 228.11208 -390.3739 0 410900 -390.3744 -390.3744 -25.249555 -49.67483 56.635671 -82.709505 -390.3744 0 411000 -390.37454 -390.37454 1.659279 3.0619441 -2.0749755 3.9908685 -390.37454 0 411100 -390.37457 -390.37457 6.8553108 4.1156076 14.764838 1.6854868 -390.37457 0 411200 -390.37459 -390.37459 1.392102 2.7466263 0.37873751 1.0509423 -390.37459 0 411300 -390.3746 -390.3746 -2.8981587 0.71621461 -9.3746568 -0.036033823 -390.3746 0 411400 -390.3746 -390.3746 3.4675524 0.94739751 8.7015591 0.75370044 -390.3746 0 411500 -390.3746 -390.3746 0.3924824 0.46659093 0.55197664 0.15887963 -390.3746 0 411600 -390.3746 -390.3746 0.34134407 -0.023227097 0.36571785 0.68154145 -390.3746 0 411700 -390.3746 -390.3746 -0.018474762 -0.034980646 0.023867572 -0.044311212 -390.3746 0 411800 -390.3746 -390.3746 0.044165759 0.0069878038 0.01127797 0.1142315 -390.3746 0 411900 -390.3746 -390.3746 0.033998693 0.019241462 0.096899393 -0.014144777 -390.3746 0 412000 -390.3746 -390.3746 -0.0011307067 -0.006907295 0.0070071651 -0.00349199 -390.3746 0 Loop time of 1.22553 on 1 procs for 1129 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373902961 -390.374602317 -390.374602317 Force two-norm initial, final = 0.334023 1.33872e-05 Force max component initial, final = 0.275139 8.45509e-06 Final line search alpha, max atom move = 1 8.45509e-06 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92107 | 0.92107 | 0.92107 | 0.0 | 75.16 Neigh | 0.10574 | 0.10574 | 0.10574 | 0.0 | 8.63 Comm | 0.054906 | 0.054906 | 0.054906 | 0.0 | 4.48 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.013398 | 0.013398 | 0.013398 | 0.0 | 1.09 Other | | 0.1302 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 185 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412000 -390.37234 -390.37234 96.417986 104.57877 4.3784414 180.29675 -390.37234 0 412100 -390.37266 -390.37266 -4.7626798 -19.798276 33.678326 -28.16809 -390.37266 0 412200 -390.37269 -390.37269 -17.036129 1.5875545 -24.686411 -28.009531 -390.37269 0 412300 -390.37271 -390.37271 1.0886572 0.77988241 1.7902189 0.69587044 -390.37271 0 412400 -390.37271 -390.37271 1.0223303 0.91559566 1.2080586 0.94333654 -390.37271 0 412500 -390.37271 -390.37271 0.35912957 0.42296069 0.12558431 0.52884371 -390.37271 0 412600 -390.37271 -390.37271 0.65695222 0.64448865 0.58711572 0.73925229 -390.37271 0 412700 -390.37271 -390.37271 -0.15523265 -0.040036661 -0.18770373 -0.23795757 -390.37271 0 412800 -390.37271 -390.37271 -0.27462687 0.026733583 -0.24862038 -0.60199381 -390.37271 0 412900 -390.37271 -390.37271 -0.0043635995 0.0013537983 -0.022636848 0.0081922514 -390.37271 0 413000 -390.37271 -390.37271 -0.0014820673 -0.001469374 0.00038331962 -0.0033601476 -390.37271 0 413100 -390.37271 -390.37271 0.0022666414 0.0031881194 0.0020932509 0.0015185538 -390.37271 0 413200 -390.37271 -390.37271 -5.0922433e-07 1.6283059e-06 -0.00033406355 0.00033090757 -390.37271 0 413300 -390.37271 -390.37271 0.00027454042 0.00035294957 0.0002513131 0.0002193586 -390.37271 0 413400 -390.37271 -390.37271 -2.9226844e-07 -1.9734759e-06 2.2539421e-06 -1.1572716e-06 -390.37271 0 413500 -390.37271 -390.37271 6.1405462e-08 8.0718506e-08 7.3495844e-08 3.0002037e-08 -390.37271 0 413552 -390.37271 -390.37271 -1.2757348e-08 -7.3545954e-09 -1.6805509e-08 -1.4111939e-08 -390.37271 0 Loop time of 1.48162 on 1 procs for 1552 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372338387 -390.372710535 -390.372710535 Force two-norm initial, final = 0.254589 2.99714e-11 Force max component initial, final = 0.21753 2.02813e-11 Final line search alpha, max atom move = 1 2.02813e-11 Iterations, force evaluations = 1552 3104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1826 | 1.1826 | 1.1826 | 0.0 | 79.82 Neigh | 0.092788 | 0.092788 | 0.092788 | 0.0 | 6.26 Comm | 0.055941 | 0.055941 | 0.055941 | 0.0 | 3.78 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.02 Modify | 0.013754 | 0.013754 | 0.013754 | 0.0 | 0.93 Other | | 0.1362 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413552 -390.37177 -390.37177 17.472891 9.9900629 -4.3785185 46.807127 -390.37177 0 413600 -390.37178 -390.37178 -0.68961531 -0.94105803 0.41400977 -1.5417977 -390.37178 0 413700 -390.37178 -390.37178 -0.83784826 -1.4283175 0.56984858 -1.6550759 -390.37178 0 413800 -390.37178 -390.37178 -0.60770339 -0.84373709 0.74153413 -1.7209072 -390.37178 0 413900 -390.37178 -390.37178 -0.79965247 -1.1006869 -0.55635422 -0.74191633 -390.37178 0 414000 -390.37178 -390.37178 -0.026683442 -0.089870554 0.12771714 -0.11789691 -390.37178 0 414100 -390.37178 -390.37178 -0.022210294 -0.033222812 -0.019985529 -0.013422541 -390.37178 0 414200 -390.37178 -390.37178 -0.004476401 -0.0059846519 -0.0059371003 -0.0015074509 -390.37178 0 414273 -390.37178 -390.37178 8.8156896e-05 -0.0029115137 -0.0002950351 0.0034710194 -390.37178 0 Loop time of 0.538075 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371767901 -390.371779789 -390.371779789 Force two-norm initial, final = 0.0587424 5.49474e-06 Force max component initial, final = 0.0564834 4.18848e-06 Final line search alpha, max atom move = 1 4.18848e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44476 | 0.44476 | 0.44476 | 0.0 | 82.66 Neigh | 0.015045 | 0.015045 | 0.015045 | 0.0 | 2.80 Comm | 0.018107 | 0.018107 | 0.018107 | 0.0 | 3.37 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.14 Other | | 0.05926 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414273 -390.37025 -390.37025 -12.352528 -4.4071833 -6.1525302 -26.497871 -390.37025 0 414300 -390.37027 -390.37027 -12.771503 4.8594062 -40.485579 -2.6883368 -390.37027 0 414400 -390.37027 -390.37027 -0.76166943 -3.2702239 5.0599038 -4.0746881 -390.37027 0 414500 -390.37027 -390.37027 1.3055817 1.7879821 0.059572973 2.06919 -390.37027 0 414600 -390.37027 -390.37027 -0.9762562 -1.6612194 -1.2613536 -0.0061956389 -390.37027 0 414700 -390.37027 -390.37027 -0.029831076 -0.025309913 -0.18546131 0.12127799 -390.37027 0 414800 -390.37027 -390.37027 -0.017644437 -0.03115583 -0.024967837 0.003190356 -390.37027 0 414900 -390.37027 -390.37027 0.00037508921 0.0015653113 -0.00038300007 -5.7043601e-05 -390.37027 0 415000 -390.37027 -390.37027 8.5580042e-05 0.001743397 0.00037329033 -0.0018599472 -390.37027 0 415090 -390.37027 -390.37027 1.090777e-05 -1.4510782e-05 2.2357453e-05 2.487664e-05 -390.37027 0 Loop time of 0.74517 on 1 procs for 817 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.370253934 -390.370274289 -390.370274289 Force two-norm initial, final = 0.0349984 7.65252e-08 Force max component initial, final = 0.0319764 3.00206e-08 Final line search alpha, max atom move = 1 3.00206e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60763 | 0.60763 | 0.60763 | 0.0 | 81.54 Neigh | 0.040299 | 0.040299 | 0.040299 | 0.0 | 5.41 Comm | 0.019787 | 0.019787 | 0.019787 | 0.0 | 2.66 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.11 Other | | 0.07645 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415090 -390.3708 -390.3708 -91.046396 -156.66221 -9.1868211 -107.29016 -390.3708 0 415100 -390.37095 -390.37095 -171.23195 -212.86626 -121.90992 -178.91968 -390.37095 0 415200 -390.37104 -390.37104 -3.2000215 -5.7179423 1.7337649 -5.6158872 -390.37104 0 415300 -390.37105 -390.37105 1.2519523 2.5460804 -1.6448239 2.8546006 -390.37105 0 415400 -390.37105 -390.37105 1.7602904 1.5989228 2.1563462 1.5256021 -390.37105 0 415500 -390.37105 -390.37105 0.1171274 0.0070593836 0.18410595 0.16021685 -390.37105 0 415600 -390.37105 -390.37105 0.11298043 -0.51363993 0.5515377 0.30104351 -390.37105 0 415700 -390.37105 -390.37105 0.17201118 0.1059568 0.36718301 0.042893728 -390.37105 0 415800 -390.37105 -390.37105 0.00012221425 0.010964713 -0.008384237 -0.0022138335 -390.37105 0 415900 -390.37105 -390.37105 0.009116164 0.013333694 0.0050921469 0.0089226512 -390.37105 0 416000 -390.37105 -390.37105 0.003390903 0.0040312037 0.0069098902 -0.00076838486 -390.37105 0 416100 -390.37105 -390.37105 0.0018650187 0.0027545149 0.002066416 0.00077412538 -390.37105 0 416200 -390.37105 -390.37105 0.00014885764 0.00039063218 -5.5785317e-05 0.00011172607 -390.37105 0 416251 -390.37105 -390.37105 -0.00057310442 -0.00086145935 -0.00058073197 -0.00027712195 -390.37105 0 Loop time of 1.08449 on 1 procs for 1161 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.370803172 -390.371049714 -390.371049714 Force two-norm initial, final = 0.233483 1.37458e-06 Force max component initial, final = 0.189047 1.03956e-06 Final line search alpha, max atom move = 1 1.03956e-06 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88919 | 0.88919 | 0.88919 | 0.0 | 81.99 Neigh | 0.022753 | 0.022753 | 0.022753 | 0.0 | 2.10 Comm | 0.065441 | 0.065441 | 0.065441 | 0.0 | 6.03 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.11 Other | | 0.1056 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 59 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416251 -390.37516 -390.37516 -83.519039 -111.62593 -2.9272599 -136.00393 -390.37516 0 416300 -390.37552 -390.37552 -31.997356 -40.7545 -23.106785 -32.130783 -390.37552 0 416400 -390.37557 -390.37557 -3.0329722 4.1387647 -17.846371 4.6086897 -390.37557 0 416500 -390.37557 -390.37557 -2.3429553 -1.7501509 -3.7959258 -1.4827892 -390.37557 0 416600 -390.37558 -390.37558 1.0909346 2.0904415 -0.37356594 1.5559284 -390.37558 0 416700 -390.37558 -390.37558 -0.35550509 0.097445278 -1.3753063 0.21134576 -390.37558 0 416800 -390.37558 -390.37558 -0.5963613 -0.16663677 -1.7126469 0.090199783 -390.37558 0 416900 -390.37558 -390.37558 0.25633271 0.21965028 0.47201582 0.07733202 -390.37558 0 417000 -390.37558 -390.37558 -0.060019792 -0.12899668 0.010682519 -0.06174521 -390.37558 0 417100 -390.37558 -390.37558 -0.022699702 -0.025262445 -0.019175464 -0.023661197 -390.37558 0 417200 -390.37558 -390.37558 -0.015636151 -0.002233033 -0.015544237 -0.029131183 -390.37558 0 417300 -390.37558 -390.37558 -0.0031688954 0.00035264033 -0.0066820556 -0.0031772708 -390.37558 0 417400 -390.37558 -390.37558 -0.00075975708 0.0017668972 -0.0033629425 -0.00068322597 -390.37558 0 417500 -390.37558 -390.37558 -1.1130935e-05 -1.5202066e-05 6.3023207e-05 -8.1213945e-05 -390.37558 0 417510 -390.37558 -390.37558 -1.6298559e-06 -4.9418785e-06 1.0221157e-05 -1.0168846e-05 -390.37558 0 Loop time of 1.61697 on 1 procs for 1259 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375156933 -390.375578187 -390.375578187 Force two-norm initial, final = 0.220224 3.40397e-08 Force max component initial, final = 0.164095 1.23294e-08 Final line search alpha, max atom move = 1 1.23294e-08 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3565 | 1.3565 | 1.3565 | 0.0 | 83.89 Neigh | 0.058436 | 0.058436 | 0.058436 | 0.0 | 3.61 Comm | 0.030776 | 0.030776 | 0.030776 | 0.0 | 1.90 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.08 Other | | 0.1697 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417510 -390.38248 -390.38248 -75.139551 -70.427952 2.3434115 -157.33411 -390.38248 0 417600 -390.38309 -390.38309 -1.7569101 2.8700162 -9.3301269 1.1893804 -390.38309 0 417700 -390.38311 -390.38311 -1.3869866 -1.354743 -1.7661355 -1.0400813 -390.38311 0 417800 -390.38311 -390.38311 2.2955302 2.8479333 1.0191481 3.0195092 -390.38311 0 417900 -390.38311 -390.38311 0.44483829 0.44347889 0.50418853 0.38684745 -390.38311 0 418000 -390.38311 -390.38311 -0.024283158 -0.064374915 0.018829786 -0.027304345 -390.38311 0 418100 -390.38311 -390.38311 -0.028556476 -0.0403929 -0.0086775787 -0.036598949 -390.38311 0 418200 -390.38311 -390.38311 0.01939784 0.048208707 -0.012202682 0.022187496 -390.38311 0 418259 -390.38311 -390.38311 0.0012994741 0.00058077239 -0.0012139976 0.0045316474 -390.38311 0 Loop time of 0.774859 on 1 procs for 749 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.382476491 -390.383112849 -390.383112849 Force two-norm initial, final = 0.220461 9.26768e-06 Force max component initial, final = 0.189795 5.46674e-06 Final line search alpha, max atom move = 1 5.46674e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63715 | 0.63715 | 0.63715 | 0.0 | 82.23 Neigh | 0.041105 | 0.041105 | 0.041105 | 0.0 | 5.30 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 2.53 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.11 Other | | 0.07605 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418259 -390.39452 -390.39452 -126.01319 -169.90834 -14.757359 -193.37388 -390.39452 0 418300 -390.39557 -390.39557 -1.2989928 -35.750006 28.632526 3.2205017 -390.39557 0 418400 -390.39564 -390.39564 -3.3954078 2.4941525 -9.3957255 -3.2846504 -390.39564 0 418500 -390.39566 -390.39566 1.3315166 2.2730826 0.7190903 1.0023768 -390.39566 0 418600 -390.39567 -390.39567 -1.4649468 -1.1464235 -1.7529317 -1.4954853 -390.39567 0 418700 -390.39567 -390.39567 0.10627257 0.1670643 0.1416838 0.010069607 -390.39567 0 418800 -390.39567 -390.39567 -0.0075513424 -0.0048693933 -0.008501078 -0.0092835559 -390.39567 0 418900 -390.39567 -390.39567 -0.005480486 -0.0051832249 -0.0058618099 -0.0053964231 -390.39567 0 419000 -390.39567 -390.39567 0.00013102302 9.5583126e-05 -0.00025610287 0.00055358882 -390.39567 0 419100 -390.39567 -390.39567 2.4766055e-05 2.1652538e-05 2.9421311e-05 2.3224315e-05 -390.39567 0 419200 -390.39567 -390.39567 2.5373455e-06 3.2431858e-06 3.2806507e-06 1.0881999e-06 -390.39567 0 419300 -390.39567 -390.39567 2.1779807e-07 3.0215443e-07 1.3279276e-07 2.1844701e-07 -390.39567 0 419400 -390.39567 -390.39567 -5.2043937e-10 1.6923731e-08 -1.6446717e-08 -2.0383329e-09 -390.39567 0 419500 -390.39567 -390.39567 1.2657811e-09 3.0843809e-09 -2.0546872e-09 2.7676497e-09 -390.39567 0 419515 -390.39567 -390.39567 5.908347e-09 9.2797364e-09 4.6968883e-09 3.7484162e-09 -390.39567 0 Loop time of 0.924032 on 1 procs for 1256 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.394521312 -390.395666133 -390.395666133 Force two-norm initial, final = 0.324113 1.3757e-11 Force max component initial, final = 0.23323 1.11911e-11 Final line search alpha, max atom move = 1 1.11911e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76876 | 0.76876 | 0.76876 | 0.0 | 83.20 Neigh | 0.026842 | 0.026842 | 0.026842 | 0.0 | 2.90 Comm | 0.030704 | 0.030704 | 0.030704 | 0.0 | 3.32 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.15 Other | | 0.09611 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419515 -390.41214 -390.41214 -103.88546 -107.84713 -8.335847 -195.47339 -390.41214 0 419600 -390.41331 -390.41331 3.8755375 7.5624034 2.6573363 1.4068728 -390.41331 0 419700 -390.41336 -390.41336 8.1042835 13.300322 6.2674255 4.7451028 -390.41336 0 419800 -390.41336 -390.41336 -0.57717657 4.1228935 -1.8234212 -4.031002 -390.41336 0 419900 -390.41336 -390.41336 -0.25389565 -0.0087202049 -0.32802288 -0.42494387 -390.41336 0 420000 -390.41337 -390.41337 0.66914925 0.27299303 0.8359693 0.89848541 -390.41337 0 420100 -390.41337 -390.41337 -0.043880687 -0.088858066 -0.071140341 0.028356346 -390.41337 0 420200 -390.41337 -390.41337 -0.044950733 -0.22333728 0.15437716 -0.065892069 -390.41337 0 420300 -390.41337 -390.41337 -0.011749877 -0.01552539 -0.019642244 -8.1996623e-05 -390.41337 0 420400 -390.41337 -390.41337 -0.00082563212 0.00018517833 -0.003037395 0.00037532033 -390.41337 0 420487 -390.41337 -390.41337 0.0020825207 0.0036356489 0.00063621569 0.0019756976 -390.41337 0 Loop time of 1.17456 on 1 procs for 972 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412138257 -390.413365313 -390.413365313 Force two-norm initial, final = 0.286686 5.14493e-06 Force max component initial, final = 0.235705 4.38316e-06 Final line search alpha, max atom move = 1 4.38316e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93438 | 0.93438 | 0.93438 | 0.0 | 79.55 Neigh | 0.049067 | 0.049067 | 0.049067 | 0.0 | 4.18 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 2.14 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.1648 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420487 -390.43278 -390.43278 -67.041757 -48.591616 5.6953624 -158.22902 -390.43278 0 420500 -390.43361 -390.43361 12.334962 46.992296 -2.4178237 -7.5695868 -390.43361 0 420600 -390.43384 -390.43384 -3.8054058 -5.7697215 -3.4686612 -2.1778348 -390.43384 0 420700 -390.43386 -390.43386 1.041904 -4.8444505 2.9205058 5.0496565 -390.43386 0 420800 -390.43386 -390.43386 0.079164128 -0.14286887 0.1150646 0.26529665 -390.43386 0 420900 -390.43386 -390.43386 -0.10669573 -0.12908828 -0.21959171 0.028592804 -390.43386 0 421000 -390.43386 -390.43386 -0.19373961 -0.14447161 -0.26177556 -0.17497165 -390.43386 0 421100 -390.43386 -390.43386 0.0034899196 -0.010974031 0.019478036 0.0019657532 -390.43386 0 421125 -390.43386 -390.43386 -0.0010019144 -0.0018337887 -0.0014894366 0.00031748221 -390.43386 0 Loop time of 0.882385 on 1 procs for 638 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.432783782 -390.433860453 -390.433860453 Force two-norm initial, final = 0.220197 5.43396e-06 Force max component initial, final = 0.190751 2.21024e-06 Final line search alpha, max atom move = 1 2.21024e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75785 | 0.75785 | 0.75785 | 0.0 | 85.89 Neigh | 0.061378 | 0.061378 | 0.061378 | 0.0 | 6.96 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 1.71 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.07 Other | | 0.04731 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421125 -390.4545 -390.4545 -87.656243 -29.549252 20.995408 -254.41488 -390.4545 0 421200 -390.45593 -390.45593 -12.201254 -12.850839 -14.313654 -9.4392705 -390.45593 0 421300 -390.45604 -390.45604 7.1934537 2.9213294 8.4686034 10.190428 -390.45604 0 421400 -390.45606 -390.45606 3.7065751 6.2556761 2.002987 2.8610622 -390.45606 0 421500 -390.45606 -390.45606 -1.4993038 -1.6594759 -1.1606205 -1.677815 -390.45606 0 421600 -390.45606 -390.45606 -0.10441429 -0.1349192 0.110904 -0.28922768 -390.45606 0 421700 -390.45606 -390.45606 -0.040630016 -0.099237502 -0.043288542 0.020635994 -390.45606 0 421800 -390.45606 -390.45606 -0.028513242 0.023961783 -0.069817699 -0.039683809 -390.45606 0 421900 -390.45606 -390.45606 0.00042616321 0.00092524447 0.00043633338 -8.3088222e-05 -390.45606 0 422000 -390.45606 -390.45606 0.0002415059 0.00017882626 0.00034028445 0.00020540699 -390.45606 0 422040 -390.45606 -390.45606 0.00011317737 0.00010188091 0.00012313417 0.00011451702 -390.45606 0 Loop time of 0.828346 on 1 procs for 915 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454504075 -390.456064383 -390.456064383 Force two-norm initial, final = 0.323258 2.88966e-07 Force max component initial, final = 0.306639 1.48336e-07 Final line search alpha, max atom move = 1 1.48336e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66352 | 0.66352 | 0.66352 | 0.0 | 80.10 Neigh | 0.067883 | 0.067883 | 0.067883 | 0.0 | 8.20 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 2.75 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.10 Other | | 0.07313 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 145 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422040 -390.47778 -390.47778 -48.991302 19.880713 37.882925 -204.73754 -390.47778 0 422100 -390.47872 -390.47872 8.6462985 12.608158 2.1987094 11.132028 -390.47872 0 422200 -390.47877 -390.47877 4.2828539 6.7195151 3.026491 3.1025557 -390.47877 0 422300 -390.47878 -390.47878 -0.031358298 -0.014690075 0.10639927 -0.18578409 -390.47878 0 422400 -390.47878 -390.47878 -0.10561401 -0.42911573 0.22091866 -0.10864495 -390.47878 0 422500 -390.47878 -390.47878 0.013687388 -0.062725273 0.036240376 0.067547061 -390.47878 0 422600 -390.47878 -390.47878 -0.028943005 0.12289358 -0.096303815 -0.11341878 -390.47878 0 422700 -390.47878 -390.47878 -0.018654626 -0.020827422 -0.026393683 -0.0087427746 -390.47878 0 422800 -390.47878 -390.47878 -0.00028085769 -0.00017923608 -0.00013086206 -0.00053247493 -390.47878 0 422801 -390.47878 -390.47878 0.00019435 -0.0019263118 -0.00057009438 0.0030794562 -390.47878 0 Loop time of 0.608811 on 1 procs for 761 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477776198 -390.478777558 -390.478777558 Force two-norm initial, final = 0.263336 4.61435e-06 Force max component initial, final = 0.246698 3.71153e-06 Final line search alpha, max atom move = 1 3.71153e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45573 | 0.45573 | 0.45573 | 0.0 | 74.86 Neigh | 0.081226 | 0.081226 | 0.081226 | 0.0 | 13.34 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 3.02 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.12 Other | | 0.05264 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422801 -390.49621 -390.49621 -22.988966 44.064382 58.019125 -171.05041 -390.49621 0 422900 -390.49659 -390.49659 0.83580727 0.79516677 0.90078799 0.81146704 -390.49659 0 423000 -390.4966 -390.4966 -0.012267689 0.65043795 -0.28928846 -0.39795256 -390.4966 0 423100 -390.4966 -390.4966 -0.15915459 -0.27582469 -0.18750108 -0.014137998 -390.4966 0 423200 -390.4966 -390.4966 0.19609461 0.2236797 0.14544815 0.21915599 -390.4966 0 423300 -390.4966 -390.4966 0.00023231398 -0.0014496553 -8.6401481e-07 0.0021474613 -390.4966 0 423400 -390.4966 -390.4966 -5.1897396e-05 -0.00096718029 0.00051454819 0.00029693992 -390.4966 0 423500 -390.4966 -390.4966 -3.5965631e-06 -4.743616e-06 -1.5396111e-06 -4.5064621e-06 -390.4966 0 423600 -390.4966 -390.4966 1.8553402e-09 -1.9936431e-08 -1.476415e-08 4.0266602e-08 -390.4966 0 423608 -390.4966 -390.4966 -2.7871586e-09 -1.3173905e-09 -1.7065839e-09 -5.3375014e-09 -390.4966 0 Loop time of 0.691771 on 1 procs for 807 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496209092 -390.496601352 -390.496601352 Force two-norm initial, final = 0.22816 1.36064e-11 Force max component initial, final = 0.206063 6.43188e-12 Final line search alpha, max atom move = 1 6.43188e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55 | 0.55 | 0.55 | 0.0 | 79.51 Neigh | 0.038951 | 0.038951 | 0.038951 | 0.0 | 5.63 Comm | 0.034234 | 0.034234 | 0.034234 | 0.0 | 4.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.11 Other | | 0.06766 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423608 -390.50414 -390.50414 29.495993 68.743341 84.801717 -65.057079 -390.50414 0 423700 -390.50418 -390.50418 -4.3680254 -8.7079399 -4.5299208 0.13378441 -390.50418 0 423800 -390.50418 -390.50418 0.63578962 0.67325212 1.092527 0.14158969 -390.50418 0 423900 -390.50418 -390.50418 0.017038162 0.029505361 0.054336282 -0.032727158 -390.50418 0 424000 -390.50418 -390.50418 0.016001418 0.032926707 0.042954251 -0.027876705 -390.50418 0 424100 -390.50418 -390.50418 0.019621694 0.019086455 0.0029078117 0.036870815 -390.50418 0 424171 -390.50418 -390.50418 -0.0080147248 -0.0034091149 -0.0052139402 -0.015421119 -390.50418 0 Loop time of 0.520317 on 1 procs for 563 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504138571 -390.504180402 -390.504180402 Force two-norm initial, final = 0.153433 2.3044e-05 Force max component initial, final = 0.102153 1.85804e-05 Final line search alpha, max atom move = 1 1.85804e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43242 | 0.43242 | 0.43242 | 0.0 | 83.11 Neigh | 0.0072322 | 0.0072322 | 0.0072322 | 0.0 | 1.39 Comm | 0.011766 | 0.011766 | 0.011766 | 0.0 | 2.26 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.06829 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424171 -390.4991 -390.4991 80.778383 54.597532 73.08818 114.64944 -390.4991 0 424200 -390.49949 -390.49949 8.6244025 33.416896 -17.231166 9.6874769 -390.49949 0 424300 -390.49953 -390.49953 7.4410077 6.2993519 7.0564446 8.9672265 -390.49953 0 424400 -390.49953 -390.49953 0.070560481 0.12624263 0.11878867 -0.033349857 -390.49953 0 424500 -390.49953 -390.49953 0.041606274 0.068957012 0.032373054 0.023488757 -390.49953 0 424582 -390.49953 -390.49953 -0.028133587 -0.011092513 -0.057979343 -0.015328905 -390.49953 0 Loop time of 0.409257 on 1 procs for 411 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499098926 -390.499526913 -390.499526913 Force two-norm initial, final = 0.186885 8.77552e-05 Force max component initial, final = 0.13811 6.98482e-05 Final line search alpha, max atom move = 1 6.98482e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3359 | 0.3359 | 0.3359 | 0.0 | 82.08 Neigh | 0.02071 | 0.02071 | 0.02071 | 0.0 | 5.06 Comm | 0.0098686 | 0.0098686 | 0.0098686 | 0.0 | 2.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.09 Other | | 0.04231 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424582 -390.48084 -390.48084 96.253381 30.683305 27.777781 230.29906 -390.48084 0 424600 -390.48191 -390.48191 20.306475 23.831704 35.232255 1.8554647 -390.48191 0 424700 -390.48219 -390.48219 20.331474 27.735226 17.756773 15.502422 -390.48219 0 424800 -390.4822 -390.4822 -0.9619674 -0.34546298 -1.2653021 -1.2751372 -390.4822 0 424900 -390.4822 -390.4822 -0.23438593 -0.0036844671 -0.11627051 -0.58320282 -390.4822 0 425000 -390.4822 -390.4822 0.0076505135 -0.038147032 0.0072347359 0.053863836 -390.4822 0 425100 -390.4822 -390.4822 -0.0085497986 0.061000866 -0.062526391 -0.024123871 -390.4822 0 425200 -390.4822 -390.4822 0.041088048 0.01392816 0.060631765 0.04870422 -390.4822 0 425300 -390.4822 -390.4822 0.010643217 -0.07046847 0.14476719 -0.042369071 -390.4822 0 425400 -390.4822 -390.4822 0.0040246661 0.0015912046 0.0040304864 0.0064523072 -390.4822 0 425500 -390.4822 -390.4822 0.00078222457 -0.00055873167 0.0027031189 0.00020228647 -390.4822 0 425600 -390.4822 -390.4822 -4.3528959e-06 2.9488865e-06 -2.2510051e-05 6.5024767e-06 -390.4822 0 425700 -390.4822 -390.4822 6.5562358e-08 2.7690284e-07 -1.0934752e-06 1.0132594e-06 -390.4822 0 425800 -390.4822 -390.4822 1.964431e-08 3.3854268e-08 1.2454957e-08 1.2623704e-08 -390.4822 0 425802 -390.4822 -390.4822 5.6911936e-09 4.1472613e-09 6.5342285e-09 6.3920909e-09 -390.4822 0 Loop time of 0.85011 on 1 procs for 1220 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480840237 -390.482203938 -390.482203938 Force two-norm initial, final = 0.302004 1.38891e-11 Force max component initial, final = 0.277462 7.87418e-12 Final line search alpha, max atom move = 1 7.87418e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69953 | 0.69953 | 0.69953 | 0.0 | 82.29 Neigh | 0.033486 | 0.033486 | 0.033486 | 0.0 | 3.94 Comm | 0.028549 | 0.028549 | 0.028549 | 0.0 | 3.36 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.03 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.14 Other | | 0.0871 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425802 -390.45357 -390.45357 114.97101 33.01224 20.363117 291.53767 -390.45357 0 425900 -390.45585 -390.45585 -26.614287 -28.881072 -21.838931 -29.122857 -390.45585 0 426000 -390.45588 -390.45588 -0.10883285 0.025463404 0.15453094 -0.50649291 -390.45588 0 426100 -390.45588 -390.45588 -0.76124519 -0.84789523 -0.67595101 -0.75988932 -390.45588 0 426200 -390.45588 -390.45588 0.21252993 0.33811376 0.16782335 0.13165269 -390.45588 0 426300 -390.45588 -390.45588 0.077088531 0.1535837 0.083761975 -0.0060800838 -390.45588 0 426400 -390.45588 -390.45588 0.02277282 0.0053511352 0.064361852 -0.0013945266 -390.45588 0 426500 -390.45588 -390.45588 0.00016437383 0.017269529 -0.009274046 -0.0075023615 -390.45588 0 426600 -390.45588 -390.45588 0.0043241201 0.0052793872 0.0031244763 0.0045684968 -390.45588 0 426700 -390.45588 -390.45588 6.8785602e-06 9.5696327e-05 -0.00013300806 5.7947409e-05 -390.45588 0 426800 -390.45588 -390.45588 -0.00042348687 -0.00029952825 -0.00049142934 -0.00047950301 -390.45588 0 426900 -390.45588 -390.45588 5.0294389e-06 -1.546913e-05 1.3277681e-05 1.7279765e-05 -390.45588 0 427000 -390.45588 -390.45588 -2.4085619e-07 -3.8038387e-07 -5.1399511e-08 -2.9078519e-07 -390.45588 0 427100 -390.45588 -390.45588 -2.8508489e-08 -4.5499394e-08 7.2050498e-08 -1.1207657e-07 -390.45588 0 427200 -390.45588 -390.45588 1.9064253e-09 2.2308414e-09 1.7293992e-09 1.7590352e-09 -390.45588 0 427240 -390.45588 -390.45588 -5.2120075e-09 -3.257235e-09 -6.9064402e-09 -5.4723474e-09 -390.45588 0 Loop time of 1.4669 on 1 procs for 1438 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453569311 -390.455880278 -390.455880278 Force two-norm initial, final = 0.382833 1.14267e-11 Force max component initial, final = 0.351311 8.32513e-12 Final line search alpha, max atom move = 1 8.32513e-12 Iterations, force evaluations = 1438 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 79.81 Neigh | 0.0564 | 0.0564 | 0.0564 | 0.0 | 3.84 Comm | 0.033922 | 0.033922 | 0.033922 | 0.0 | 2.31 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.02 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.09 Other | | 0.2041 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427240 -390.42244 -390.42244 148.28799 50.016906 30.758747 364.08832 -390.42244 0 427300 -390.42522 -390.42522 83.361336 50.446342 72.482038 127.15563 -390.42522 0 427400 -390.42546 -390.42546 17.818346 22.781731 19.451624 11.221683 -390.42546 0 427500 -390.42549 -390.42549 -0.65717444 3.3189214 -1.8642024 -3.4262423 -390.42549 0 427600 -390.4255 -390.4255 0.41202407 2.6709124 -0.11597792 -1.3188623 -390.4255 0 427700 -390.4255 -390.4255 0.4613341 0.25209913 0.60472622 0.52717696 -390.4255 0 427800 -390.4255 -390.4255 -0.11819917 -0.061399764 -0.14323471 -0.14996304 -390.4255 0 427900 -390.4255 -390.4255 -1.3842565 -1.6230539 -1.108867 -1.4208486 -390.4255 0 428000 -390.4255 -390.4255 -0.288584 -0.47595792 -0.24482489 -0.14496918 -390.4255 0 428098 -390.4255 -390.4255 -0.0098385535 -0.024304483 0.011809424 -0.017020601 -390.4255 0 Loop time of 0.885876 on 1 procs for 858 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422436885 -390.425503105 -390.425503105 Force two-norm initial, final = 0.474502 5.09042e-05 Force max component initial, final = 0.43885 2.93084e-05 Final line search alpha, max atom move = 1 2.93084e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67878 | 0.67878 | 0.67878 | 0.0 | 76.62 Neigh | 0.089177 | 0.089177 | 0.089177 | 0.0 | 10.07 Comm | 0.041032 | 0.041032 | 0.041032 | 0.0 | 4.63 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.07589 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 245 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428098 -390.39176 -390.39176 180.96 79.883938 47.478524 415.51755 -390.39176 0 428100 -390.39193 -390.39193 -66.167395 20.219875 -53.130076 -165.59198 -390.39193 0 428200 -390.39525 -390.39525 -6.8653123 -3.0103129 -8.5405183 -9.0451058 -390.39525 0 428300 -390.39531 -390.39531 -0.0013143617 0.73152813 -0.49587373 -0.23959748 -390.39531 0 428400 -390.39534 -390.39534 1.2945009 0.78967025 1.1331271 1.9607053 -390.39534 0 428500 -390.39534 -390.39534 0.081083425 0.15125239 0.033164164 0.058833723 -390.39534 0 428600 -390.39534 -390.39534 -0.26227142 0.0041796389 -0.22461928 -0.5663746 -390.39534 0 428700 -390.39534 -390.39534 0.22604232 0.39081137 0.029558498 0.25775709 -390.39534 0 428800 -390.39534 -390.39534 -0.036166479 -0.021904957 -0.13293397 0.046339485 -390.39534 0 428900 -390.39534 -390.39534 0.047206674 0.063343779 7.7722872e-05 0.078198519 -390.39534 0 429000 -390.39534 -390.39534 -0.0020727957 -0.0040850927 -0.0023081372 0.00017484286 -390.39534 0 429100 -390.39534 -390.39534 -0.015199921 -0.0085906535 -0.015530601 -0.021478509 -390.39534 0 429200 -390.39534 -390.39534 -0.0022961077 -0.0071467142 -0.0023018039 0.0025601951 -390.39534 0 429296 -390.39534 -390.39534 5.7174225e-05 0.00010158592 3.1783083e-05 3.8153677e-05 -390.39534 0 Loop time of 0.80905 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391764942 -390.395342025 -390.395342025 Force two-norm initial, final = 0.541708 2.62835e-07 Force max component initial, final = 0.500999 1.22546e-07 Final line search alpha, max atom move = 1 1.22546e-07 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63813 | 0.63813 | 0.63813 | 0.0 | 78.87 Neigh | 0.062608 | 0.062608 | 0.062608 | 0.0 | 7.74 Comm | 0.02871 | 0.02871 | 0.02871 | 0.0 | 3.55 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.14 Other | | 0.07829 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 175 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429296 -390.3654 -390.3654 203.0192 113.22304 58.573617 437.26093 -390.3654 0 429300 -390.36569 -390.36569 54.165564 -274.88177 167.69894 269.67953 -390.36569 0 429400 -390.36887 -390.36887 6.4007557 17.677575 4.9373642 -3.4126723 -390.36887 0 429500 -390.369 -390.369 -4.7986495 -9.3849642 -4.4036864 -0.60729779 -390.369 0 429600 -390.36902 -390.36902 3.2390148 6.2185255 2.6715424 0.82697665 -390.36902 0 429700 -390.36903 -390.36903 -28.372104 -38.978268 -25.059019 -21.079026 -390.36903 0 429800 -390.36904 -390.36904 -4.313905 -4.032449 -4.4799759 -4.4292903 -390.36904 0 429900 -390.36905 -390.36905 -0.43856748 -11.16522 1.8222102 8.0273072 -390.36905 0 430000 -390.36905 -390.36905 0.47894783 0.6341761 0.28975713 0.51291026 -390.36905 0 430100 -390.36905 -390.36905 0.15974094 0.22341632 0.20393921 0.051867301 -390.36905 0 430200 -390.36905 -390.36905 -0.0033406211 -0.013786962 0.016954324 -0.013189225 -390.36905 0 430300 -390.36905 -390.36905 -0.029457806 -0.0080921683 -0.036418073 -0.043863176 -390.36905 0 430400 -390.36905 -390.36905 -0.0079119199 -0.037966325 -0.0064555619 0.020686128 -390.36905 0 430500 -390.36905 -390.36905 0.0021607473 0.0034760418 -0.003012822 0.0060190221 -390.36905 0 430600 -390.36905 -390.36905 0.00098338336 0.0013629495 0.0010606615 0.00052653908 -390.36905 0 430628 -390.36905 -390.36905 1.7794465e-05 7.7117888e-05 -1.6062605e-05 -7.6718868e-06 -390.36905 0 Loop time of 1.53396 on 1 procs for 1332 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36540375 -390.369049527 -390.369049527 Force two-norm initial, final = 0.575493 2.7261e-07 Force max component initial, final = 0.527441 9.30671e-08 Final line search alpha, max atom move = 1 9.30671e-08 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 74.55 Neigh | 0.24832 | 0.24832 | 0.24832 | 0.0 | 16.19 Comm | 0.048216 | 0.048216 | 0.048216 | 0.0 | 3.14 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.08 Other | | 0.09234 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 345 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430628 -390.34598 -390.34598 160.98941 122.22948 11.652885 349.08585 -390.34598 0 430700 -390.34826 -390.34826 -43.575748 -57.785352 -29.739166 -43.202724 -390.34826 0 430800 -390.34835 -390.34835 -3.8904276 -8.9862539 -0.83091694 -1.8541119 -390.34835 0 430900 -390.34835 -390.34835 -2.0643198 -2.3012409 -1.9061546 -1.985564 -390.34835 0 431000 -390.34836 -390.34836 -0.30054723 -0.35937011 -0.39858068 -0.1436909 -390.34836 0 431100 -390.34836 -390.34836 0.062895121 0.10647311 0.0099597133 0.072252541 -390.34836 0 431200 -390.34836 -390.34836 -0.004003835 -0.021707469 0.023182957 -0.013486994 -390.34836 0 431300 -390.34836 -390.34836 -0.12294669 -0.16347062 -0.25041052 0.045041056 -390.34836 0 431309 -390.34836 -390.34836 0.031278703 0.023000484 0.032329704 0.038505921 -390.34836 0 Loop time of 0.511046 on 1 procs for 681 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345983926 -390.348355356 -390.348355356 Force two-norm initial, final = 0.469678 7.60712e-05 Force max component initial, final = 0.421268 4.6464e-05 Final line search alpha, max atom move = 1 4.6464e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38996 | 0.38996 | 0.38996 | 0.0 | 76.31 Neigh | 0.052468 | 0.052468 | 0.052468 | 0.0 | 10.27 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 3.67 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.13 Other | | 0.04911 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431309 -390.3301 -390.3301 57.257743 1.1715992 -57.186733 227.78836 -390.3301 0 431400 -390.33121 -390.33121 4.2446194 -13.177561 7.1846292 18.72679 -390.33121 0 431500 -390.33122 -390.33122 1.0443675 0.41456958 1.2161388 1.5023942 -390.33122 0 431600 -390.33124 -390.33124 -0.11111454 -0.76469098 -0.15099747 0.58234484 -390.33124 0 431700 -390.33124 -390.33124 0.035594812 0.039724854 0.042451786 0.024607795 -390.33124 0 431800 -390.33124 -390.33124 0.033271735 0.13200319 -0.017579111 -0.014608874 -390.33124 0 431900 -390.33124 -390.33124 -0.019321288 -0.048499846 -0.021452264 0.011988246 -390.33124 0 432000 -390.33124 -390.33124 -0.077222337 -0.11225424 -0.0097311345 -0.10968164 -390.33124 0 432100 -390.33124 -390.33124 -0.0020838859 -0.0025557597 -0.020345291 0.016649393 -390.33124 0 432200 -390.33124 -390.33124 0.002340475 0.0050881585 0.0031704097 -0.0012371433 -390.33124 0 432300 -390.33124 -390.33124 0.00047497847 -0.00013227208 0.00072718622 0.00083002126 -390.33124 0 432306 -390.33124 -390.33124 0.0013797349 0.0011475978 0.00031303104 0.002678576 -390.33124 0 Loop time of 1.07141 on 1 procs for 997 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330098268 -390.331235848 -390.331235848 Force two-norm initial, final = 0.303213 3.57224e-06 Force max component initial, final = 0.274977 3.23304e-06 Final line search alpha, max atom move = 1 3.23304e-06 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86598 | 0.86598 | 0.86598 | 0.0 | 80.83 Neigh | 0.056888 | 0.056888 | 0.056888 | 0.0 | 5.31 Comm | 0.02457 | 0.02457 | 0.02457 | 0.0 | 2.29 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.01661 | 0.01661 | 0.01661 | 0.0 | 1.55 Other | | 0.1072 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432306 -390.31597 -390.31597 62.44115 32.072711 -47.768108 203.01885 -390.31597 0 432400 -390.31683 -390.31683 6.4698144 7.2916283 6.6516708 5.4661441 -390.31683 0 432500 -390.31685 -390.31685 17.684496 12.404238 22.135795 18.513455 -390.31685 0 432600 -390.31686 -390.31686 -3.4213453 -3.5165545 -5.7431452 -1.0043362 -390.31686 0 432700 -390.31686 -390.31686 0.017267553 0.17311878 -0.030095156 -0.091220962 -390.31686 0 432800 -390.31686 -390.31686 -0.010392146 0.0013902202 -0.010577487 -0.021989171 -390.31686 0 432900 -390.31686 -390.31686 0.0060238017 0.016350968 0.0050918226 -0.0033713854 -390.31686 0 433000 -390.31686 -390.31686 -0.0031790969 -0.0067207133 -0.0068546918 0.0040381144 -390.31686 0 433100 -390.31686 -390.31686 -0.0038630112 -0.0020499427 -0.0032405997 -0.0062984912 -390.31686 0 433200 -390.31686 -390.31686 -0.00010849855 -4.7645158e-05 -6.8018226e-05 -0.00020983227 -390.31686 0 433300 -390.31686 -390.31686 -6.2475577e-05 -5.8202749e-05 -0.00011520156 -1.4022425e-05 -390.31686 0 433400 -390.31686 -390.31686 6.8139954e-05 0.00011494394 4.4888069e-05 4.458785e-05 -390.31686 0 433450 -390.31686 -390.31686 5.5235766e-08 1.4417521e-07 3.9274734e-08 -1.7742641e-08 -390.31686 0 Loop time of 0.910897 on 1 procs for 1144 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315968414 -390.316858453 -390.316858453 Force two-norm initial, final = 0.271244 1.42274e-09 Force max component initial, final = 0.24511 3.75047e-10 Final line search alpha, max atom move = 1 3.75047e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71858 | 0.71858 | 0.71858 | 0.0 | 78.89 Neigh | 0.083168 | 0.083168 | 0.083168 | 0.0 | 9.13 Comm | 0.028129 | 0.028129 | 0.028129 | 0.0 | 3.09 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.12 Other | | 0.07972 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433450 -390.30504 -390.30504 72.746103 68.400481 -36.291787 186.12962 -390.30504 0 433500 -390.30564 -390.30564 -19.145093 -20.156015 -20.183461 -17.095802 -390.30564 0 433600 -390.30567 -390.30567 7.4121131 8.2127722 7.971229 6.0523382 -390.30567 0 433700 -390.30568 -390.30568 -2.2825046 -5.1175407 -0.26762888 -1.4623441 -390.30568 0 433800 -390.30569 -390.30569 3.2050995 4.3224257 4.3575762 0.93529648 -390.30569 0 433900 -390.30569 -390.30569 -0.10653263 -0.095601445 -0.1126356 -0.11136085 -390.30569 0 434000 -390.30569 -390.30569 0.019427739 -0.17864515 0.045547742 0.19138063 -390.30569 0 434100 -390.30569 -390.30569 -0.020930124 0.0012669302 -0.068925149 0.0048678481 -390.30569 0 434200 -390.30569 -390.30569 0.0013657517 0.0076039092 -0.0079313098 0.0044246558 -390.30569 0 434300 -390.30569 -390.30569 0.011489647 0.012627674 0.025040905 -0.0031996393 -390.30569 0 434400 -390.30569 -390.30569 0.0015263703 0.0010972371 0.0023524385 0.0011294351 -390.30569 0 434437 -390.30569 -390.30569 0.00032234201 -0.0013994156 -0.00074845949 0.0031149011 -390.30569 0 Loop time of 0.896586 on 1 procs for 987 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.305039619 -390.305688655 -390.305688655 Force two-norm initial, final = 0.256675 5.29888e-06 Force max component initial, final = 0.22475 3.76102e-06 Final line search alpha, max atom move = 1 3.76102e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70023 | 0.70023 | 0.70023 | 0.0 | 78.10 Neigh | 0.040203 | 0.040203 | 0.040203 | 0.0 | 4.48 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 2.55 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.11 Other | | 0.1321 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 86 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434437 -390.29789 -390.29789 75.879144 112.92771 -28.276563 142.98628 -390.29789 0 434500 -390.29825 -390.29825 -6.5153117 -8.2518395 -8.5446115 -2.7494842 -390.29825 0 434600 -390.29827 -390.29827 0.67688936 -0.78957716 3.0822434 -0.26199812 -390.29827 0 434700 -390.29827 -390.29827 -0.59106744 -1.5362266 0.78628579 -1.0232615 -390.29827 0 434800 -390.29827 -390.29827 -2.1415112 -1.7564372 -3.2449243 -1.4231719 -390.29827 0 434900 -390.29828 -390.29828 1.6998135 1.5247245 2.3754133 1.1993028 -390.29828 0 435000 -390.29828 -390.29828 0.10437042 0.088850733 0.13865812 0.085602417 -390.29828 0 435100 -390.29828 -390.29828 0.04224591 0.040327753 0.0068652749 0.079544702 -390.29828 0 435200 -390.29828 -390.29828 0.0054403918 -0.015954911 -0.047853357 0.080129443 -390.29828 0 435300 -390.29828 -390.29828 0.022925981 0.039215237 0.02974481 -0.00018210362 -390.29828 0 435347 -390.29828 -390.29828 4.3461625e-05 0.0001943844 -0.00015846589 9.4466364e-05 -390.29828 0 Loop time of 1.30883 on 1 procs for 910 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.297893397 -390.298275746 -390.298275746 Force two-norm initial, final = 0.231077 6.30164e-07 Force max component initial, final = 0.172678 2.3476e-07 Final line search alpha, max atom move = 1 2.3476e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 86.99 Neigh | 0.018671 | 0.018671 | 0.018671 | 0.0 | 1.43 Comm | 0.037197 | 0.037197 | 0.037197 | 0.0 | 2.84 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.07 Other | | 0.1134 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435347 -390.29513 -390.29513 83.648362 164.90785 -21.434347 107.47158 -390.29513 0 435400 -390.29533 -390.29533 19.58246 21.776998 15.403892 21.566491 -390.29533 0 435500 -390.29536 -390.29536 -5.9227253 -8.2480493 -4.3158392 -5.2042875 -390.29536 0 435600 -390.29537 -390.29537 -1.2761223 -1.5440117 -0.87569733 -1.408658 -390.29537 0 435700 -390.29537 -390.29537 0.066244117 -0.057605463 0.13024402 0.12609379 -390.29537 0 435800 -390.29537 -390.29537 -0.21975031 0.19832822 -0.62346452 -0.23411463 -390.29537 0 435900 -390.29537 -390.29537 0.052945876 -0.059291931 0.11087099 0.10725857 -390.29537 0 436000 -390.29537 -390.29537 0.0090477495 0.00299808 0.0087120715 0.015433097 -390.29537 0 436100 -390.29537 -390.29537 0.0024300641 -0.003085114 0.01472631 -0.0043510037 -390.29537 0 436147 -390.29537 -390.29537 0.015301848 0.0054617424 0.028054489 0.012389313 -390.29537 0 Loop time of 0.62707 on 1 procs for 800 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295127056 -390.29537034 -390.29537034 Force two-norm initial, final = 0.243269 3.85325e-05 Force max component initial, final = 0.199177 3.3892e-05 Final line search alpha, max atom move = 1 3.3892e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46606 | 0.46606 | 0.46606 | 0.0 | 74.32 Neigh | 0.059018 | 0.059018 | 0.059018 | 0.0 | 9.41 Comm | 0.032957 | 0.032957 | 0.032957 | 0.0 | 5.26 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.12 Other | | 0.06816 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436147 -390.295 -390.295 2.6243585 -0.17321118 -14.789036 22.835322 -390.295 0 436200 -390.29502 -390.29502 -3.4543666 -3.7587152 -3.1991907 -3.4051938 -390.29502 0 436300 -390.29502 -390.29502 2.7350461 3.8901201 0.5026806 3.8123375 -390.29502 0 436400 -390.29502 -390.29502 0.88039051 0.9488624 0.8525651 0.83974402 -390.29502 0 436500 -390.29502 -390.29502 0.018935222 0.012067593 -0.0036313918 0.048369464 -390.29502 0 436600 -390.29502 -390.29502 -0.0013963511 -0.0072550034 0.016637229 -0.013571279 -390.29502 0 436700 -390.29502 -390.29502 -0.0014189218 -0.0021326783 -0.0013362471 -0.00078783989 -390.29502 0 436800 -390.29502 -390.29502 0.0099814044 -0.0023688912 0.026438264 0.00587484 -390.29502 0 436900 -390.29502 -390.29502 2.1082093e-05 -0.00053096337 0.00073894344 -0.00014473379 -390.29502 0 437000 -390.29502 -390.29502 -4.6884636e-06 -6.0084761e-05 7.258038e-05 -2.6561009e-05 -390.29502 0 437100 -390.29502 -390.29502 4.065822e-06 5.5970301e-06 4.9307768e-06 1.669659e-06 -390.29502 0 437119 -390.29502 -390.29502 -9.5727687e-07 -1.3727542e-06 -7.4133825e-07 -7.577382e-07 -390.29502 0 Loop time of 1.20326 on 1 procs for 972 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295000615 -390.295019667 -390.295019667 Force two-norm initial, final = 0.0350491 2.14838e-09 Force max component initial, final = 0.0275849 1.65831e-09 Final line search alpha, max atom move = 1 1.65831e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 89.15 Neigh | 0.011579 | 0.011579 | 0.011579 | 0.0 | 0.96 Comm | 0.024466 | 0.024466 | 0.024466 | 0.0 | 2.03 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.09 Other | | 0.09332 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437119 -390.29466 -390.29466 -8.0940355 10.735018 -8.9900546 -26.02707 -390.29466 0 437200 -390.29466 -390.29466 -0.24924786 -0.19995232 -0.38162199 -0.16616928 -390.29466 0 437300 -390.29466 -390.29466 -0.50302197 -0.37241801 -0.10295176 -1.0336961 -390.29466 0 437400 -390.29467 -390.29467 2.4817281 4.3961817 0.53215383 2.5168489 -390.29467 0 437500 -390.29467 -390.29467 0.3012879 0.38949379 0.37491468 0.13945525 -390.29467 0 437600 -390.29467 -390.29467 -0.0023521124 -0.0027338639 -0.0086294239 0.0043069505 -390.29467 0 437700 -390.29467 -390.29467 0.046337967 0.063961527 0.075085681 -3.3305513e-05 -390.29467 0 437800 -390.29467 -390.29467 0.0039835322 0.0023237551 0.0040831001 0.0055437414 -390.29467 0 437900 -390.29467 -390.29467 6.913294e-05 -0.00026649756 0.0001408278 0.00033306857 -390.29467 0 438000 -390.29467 -390.29467 -2.6847254e-06 -2.9188346e-06 -2.7252757e-06 -2.410066e-06 -390.29467 0 438100 -390.29467 -390.29467 -6.0404073e-08 -2.9870028e-08 -1.0864629e-06 9.3512067e-07 -390.29467 0 438199 -390.29467 -390.29467 3.0952794e-09 2.6940937e-09 4.0836719e-09 2.5080726e-09 -390.29467 0 Loop time of 1.00921 on 1 procs for 1080 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294656854 -390.29466509 -390.29466509 Force two-norm initial, final = 0.0368999 7.53994e-12 Force max component initial, final = 0.0314412 4.93313e-12 Final line search alpha, max atom move = 1 4.93313e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86115 | 0.86115 | 0.86115 | 0.0 | 85.33 Neigh | 0.0046787 | 0.0046787 | 0.0046787 | 0.0 | 0.46 Comm | 0.028187 | 0.028187 | 0.028187 | 0.0 | 2.79 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.13 Other | | 0.1137 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438199 -390.29538 -390.29538 -63.683952 -101.71208 -0.53732733 -88.802453 -390.29538 0 438200 -390.29539 -390.29539 27.787029 9.8256271 68.669605 4.8658539 -390.29539 0 438300 -390.29553 -390.29553 -10.279395 -8.9636785 -14.853493 -7.0210136 -390.29553 0 438400 -390.29554 -390.29554 1.5553898 -0.025990983 4.7574424 -0.065282018 -390.29554 0 438500 -390.29555 -390.29555 -0.25724291 0.20538003 -1.1694922 0.19238345 -390.29555 0 438600 -390.29555 -390.29555 0.009349596 -0.21255027 0.40933387 -0.16873482 -390.29555 0 438700 -390.29555 -390.29555 -0.12084934 -0.15118265 -0.087783132 -0.12358224 -390.29555 0 438732 -390.29555 -390.29555 -0.03039759 -0.059189781 0.0015617829 -0.033564772 -390.29555 0 Loop time of 0.417163 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295380939 -390.295546049 -390.295546049 Force two-norm initial, final = 0.166867 0.000104369 Force max component initial, final = 0.122869 7.14996e-05 Final line search alpha, max atom move = 1 7.14996e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33874 | 0.33874 | 0.33874 | 0.0 | 81.20 Neigh | 0.01748 | 0.01748 | 0.01748 | 0.0 | 4.19 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 3.51 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.14 Other | | 0.0456 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438732 -390.30065 -390.30065 -81.181246 -112.59282 5.8623775 -136.8133 -390.30065 0 438800 -390.30101 -390.30101 25.215599 32.669537 30.267736 12.709523 -390.30101 0 438900 -390.30102 -390.30102 4.2311809 10.451415 -4.1728593 6.4149865 -390.30102 0 439000 -390.30103 -390.30103 3.7588559 1.2442351 8.4594764 1.5728561 -390.30103 0 439100 -390.30103 -390.30103 2.610542 2.2170552 4.0025149 1.612056 -390.30103 0 439200 -390.30103 -390.30103 0.28610192 0.40328108 0.17191759 0.2831071 -390.30103 0 439300 -390.30103 -390.30103 -0.019662104 -0.018654935 -0.035780397 -0.0045509797 -390.30103 0 439400 -390.30103 -390.30103 0.04531526 0.012177241 0.062336869 0.061431671 -390.30103 0 439500 -390.30103 -390.30103 -0.26633005 -0.089646925 -0.41302228 -0.29632095 -390.30103 0 439600 -390.30103 -390.30103 0.040894313 0.063186316 0.061321096 -0.001824474 -390.30103 0 439700 -390.30103 -390.30103 0.0058979707 0.0094424472 0.00012167627 0.0081297887 -390.30103 0 439800 -390.30103 -390.30103 -0.0061483207 -0.021119026 -0.0031537957 0.0058278594 -390.30103 0 439900 -390.30103 -390.30103 -0.0012818454 -0.0017628964 -0.0046162195 0.0025335796 -390.30103 0 440000 -390.30103 -390.30103 -0.00026078721 -0.00042374261 -0.000471103 0.00011248397 -390.30103 0 440100 -390.30103 -390.30103 -6.573903e-05 -6.636505e-05 -0.00021462885 8.3776812e-05 -390.30103 0 440200 -390.30103 -390.30103 2.8392676e-06 3.9410144e-06 2.3412905e-06 2.2354979e-06 -390.30103 0 440300 -390.30103 -390.30103 5.1501845e-08 5.498982e-08 7.688199e-08 2.2633726e-08 -390.30103 0 440369 -390.30103 -390.30103 8.9828338e-10 1.9654667e-09 -4.8582664e-10 1.2152101e-09 -390.30103 0 Loop time of 1.68365 on 1 procs for 1637 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.30064924 -390.301033133 -390.301033133 Force two-norm initial, final = 0.221548 5.42103e-12 Force max component initial, final = 0.165251 2.37386e-12 Final line search alpha, max atom move = 1 2.37386e-12 Iterations, force evaluations = 1637 3274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3887 | 1.3887 | 1.3887 | 0.0 | 82.48 Neigh | 0.014365 | 0.014365 | 0.014365 | 0.0 | 0.85 Comm | 0.066448 | 0.066448 | 0.066448 | 0.0 | 3.95 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.02 Modify | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.11 Other | | 0.2119 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 35 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440369 -390.31011 -390.31011 -72.066554 -65.290786 15.404125 -166.313 -390.31011 0 440400 -390.31053 -390.31053 -2.6716448 28.659017 -37.531367 0.85741617 -390.31053 0 440500 -390.31063 -390.31063 0.24842399 -3.5843976 4.6732097 -0.34354008 -390.31063 0 440600 -390.31065 -390.31065 1.7410786 1.5557265 2.3199734 1.3475359 -390.31065 0 440700 -390.31065 -390.31065 -1.209661 -0.34473153 -2.5221101 -0.76214141 -390.31065 0 440800 -390.31065 -390.31065 -0.93269977 -0.085924309 -2.1691775 -0.54299755 -390.31065 0 440900 -390.31065 -390.31065 -1.8148618 -1.6704549 -2.3034432 -1.4706872 -390.31065 0 441000 -390.31065 -390.31065 0.29950906 0.42194401 0.22265133 0.25393182 -390.31065 0 441100 -390.31065 -390.31065 -0.15821622 -0.19151374 -0.26976738 -0.013367553 -390.31065 0 441180 -390.31065 -390.31065 0.0012242066 0.021357167 0.0082501696 -0.025934717 -390.31065 0 Loop time of 0.988257 on 1 procs for 811 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310112456 -390.31064927 -390.31064927 Force two-norm initial, final = 0.228346 4.19664e-05 Force max component initial, final = 0.200854 3.13218e-05 Final line search alpha, max atom move = 1 3.13218e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84591 | 0.84591 | 0.84591 | 0.0 | 85.60 Neigh | 0.026025 | 0.026025 | 0.026025 | 0.0 | 2.63 Comm | 0.016162 | 0.016162 | 0.016162 | 0.0 | 1.64 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.08 Other | | 0.09928 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441180 -390.32307 -390.32307 -60.766634 -26.286683 23.418546 -179.43176 -390.32307 0 441200 -390.32365 -390.32365 6.8067026 32.689573 -10.245333 -2.0241325 -390.32365 0 441300 -390.32381 -390.32381 2.1155722 -3.6281439 7.4645004 2.5103603 -390.32381 0 441400 -390.32382 -390.32382 1.5741621 0.098409164 2.9044928 1.7195845 -390.32382 0 441500 -390.32382 -390.32382 0.33568005 0.50757052 0.062786992 0.43668262 -390.32382 0 441600 -390.32382 -390.32382 -0.081579567 -0.13856144 -0.20312971 0.096952446 -390.32382 0 441700 -390.32382 -390.32382 -0.021249983 -0.012139974 0.002541264 -0.054151238 -390.32382 0 441800 -390.32382 -390.32382 0.23547432 0.2070279 0.2870678 0.21232726 -390.32382 0 441900 -390.32382 -390.32382 -0.0030864655 -0.0010454063 -0.0055188576 -0.0026951327 -390.32382 0 441914 -390.32382 -390.32382 0.0012124145 0.002729968 0.00090428027 2.9953218e-06 -390.32382 0 Loop time of 0.593897 on 1 procs for 734 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.323068736 -390.323824831 -390.323824831 Force two-norm initial, final = 0.235844 4.5738e-06 Force max component initial, final = 0.216669 3.29601e-06 Final line search alpha, max atom move = 1 3.29601e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49959 | 0.49959 | 0.49959 | 0.0 | 84.12 Neigh | 0.022216 | 0.022216 | 0.022216 | 0.0 | 3.74 Comm | 0.016599 | 0.016599 | 0.016599 | 0.0 | 2.79 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.13 Other | | 0.05462 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441914 -390.3392 -390.3392 -47.275332 7.7771182 36.483267 -186.08638 -390.3392 0 442000 -390.3401 -390.3401 4.2129414 20.783457 -8.4955048 0.3508714 -390.3401 0 442100 -390.34014 -390.34014 -4.2883947 -4.5579567 -4.6556256 -3.6516018 -390.34014 0 442200 -390.34014 -390.34014 -2.7812341 0.2350477 -5.1224683 -3.4562816 -390.34014 0 442300 -390.34014 -390.34014 -0.74856613 -0.47762562 -0.66286015 -1.1052126 -390.34014 0 442400 -390.34014 -390.34014 -0.94586942 -0.8446137 -1.099389 -0.89360559 -390.34014 0 442500 -390.34014 -390.34014 0.043204818 0.045432872 0.13620722 -0.052025637 -390.34014 0 442600 -390.34014 -390.34014 0.0013831924 0.016292498 -0.0044203255 -0.0077225949 -390.34014 0 442700 -390.34014 -390.34014 -0.0050580811 0.00014882192 -0.0091691068 -0.0061539584 -390.34014 0 442800 -390.34014 -390.34014 -0.003817665 8.5120422e-05 -0.0061026485 -0.005435467 -390.34014 0 442854 -390.34014 -390.34014 -0.0040949655 -0.00055142999 -0.0071732559 -0.0045602107 -390.34014 0 Loop time of 0.657572 on 1 procs for 940 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339204755 -390.340144326 -390.340144326 Force two-norm initial, final = 0.247052 1.45019e-05 Force max component initial, final = 0.224671 8.6588e-06 Final line search alpha, max atom move = 1 8.6588e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53857 | 0.53857 | 0.53857 | 0.0 | 81.90 Neigh | 0.018597 | 0.018597 | 0.018597 | 0.0 | 2.83 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 3.10 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.04 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.13 Other | | 0.07892 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442854 -390.35816 -390.35816 -89.618287 -40.061453 -0.75708679 -228.03632 -390.35816 0 442900 -390.3596 -390.3596 -22.232447 -37.958431 -36.998989 8.2600794 -390.3596 0 443000 -390.35967 -390.35967 -6.0048116 -5.5589655 -7.8129393 -4.6425301 -390.35967 0 443100 -390.35969 -390.35969 3.7959937 -2.2123375 5.5918146 8.0085041 -390.35969 0 443200 -390.35969 -390.35969 0.50836332 0.33514018 -0.12439099 1.3143408 -390.35969 0 443300 -390.3597 -390.3597 -0.41703925 -0.58456452 -0.57457806 -0.091975164 -390.3597 0 443400 -390.3597 -390.3597 0.33229815 -0.66326948 2.0391021 -0.37893816 -390.3597 0 443500 -390.3597 -390.3597 -0.0020247111 0.0014439897 0.0034369143 -0.010955037 -390.3597 0 443600 -390.3597 -390.3597 0.0072033499 0.0023258301 0.006323703 0.012960517 -390.3597 0 443700 -390.3597 -390.3597 -0.004232762 0.002424715 -0.0002895988 -0.014833402 -390.3597 0 443800 -390.3597 -390.3597 -0.0037422393 -0.0021388147 -3.0495021e-05 -0.0090574081 -390.3597 0 443900 -390.3597 -390.3597 -0.0018671391 0.0018395871 -0.0035880145 -0.00385299 -390.3597 0 444000 -390.3597 -390.3597 0.0030692076 0.00074750173 0.0057882721 0.002671849 -390.3597 0 444100 -390.3597 -390.3597 0.00012847211 0.00099690129 0.00023084156 -0.00084232652 -390.3597 0 444200 -390.3597 -390.3597 0.00027434165 0.00038778569 -6.0653544e-05 0.00049589281 -390.3597 0 444203 -390.3597 -390.3597 -0.00081365657 -8.9184702e-05 -0.00068922919 -0.0016625558 -390.3597 0 Loop time of 0.96372 on 1 procs for 1349 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358161104 -390.359695298 -390.359695298 Force two-norm initial, final = 0.301465 2.20011e-06 Force max component initial, final = 0.27528 2.00713e-06 Final line search alpha, max atom move = 1 2.00713e-06 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79872 | 0.79872 | 0.79872 | 0.0 | 82.88 Neigh | 0.029897 | 0.029897 | 0.029897 | 0.0 | 3.10 Comm | 0.042222 | 0.042222 | 0.042222 | 0.0 | 4.38 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.03 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.13 Other | | 0.09139 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444203 -390.38204 -390.38204 -142.31819 -101.02165 -61.196937 -264.73598 -390.38204 0 444300 -390.38415 -390.38415 17.204622 35.324567 15.4519 0.83740048 -390.38415 0 444400 -390.38417 -390.38417 -2.4295182 5.4645849 -5.3962295 -7.35691 -390.38417 0 444500 -390.38418 -390.38418 3.1054722 -1.3023926 4.0562508 6.5625584 -390.38418 0 444600 -390.38418 -390.38418 -0.12005537 0.094449083 0.081257987 -0.53587319 -390.38418 0 444700 -390.38418 -390.38418 -0.016694014 -0.17099761 -0.096808163 0.21772373 -390.38418 0 444800 -390.38418 -390.38418 0.0089064789 0.033150096 -0.018789095 0.012358436 -390.38418 0 444900 -390.38418 -390.38418 -0.0087095571 -0.0067984721 -0.0095271989 -0.0098030001 -390.38418 0 445000 -390.38418 -390.38418 -0.001171988 -0.00083700464 -0.00043562696 -0.0022433323 -390.38418 0 445100 -390.38418 -390.38418 -2.9680429e-05 -2.3427254e-05 -4.6698061e-05 -1.8915973e-05 -390.38418 0 445192 -390.38418 -390.38418 -3.273736e-05 -3.192119e-05 4.1479647e-05 -0.00010777054 -390.38418 0 Loop time of 1.13591 on 1 procs for 989 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.382038114 -390.384184333 -390.384184333 Force two-norm initial, final = 0.374305 1.45976e-07 Force max component initial, final = 0.319503 1.30073e-07 Final line search alpha, max atom move = 1 1.30073e-07 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92122 | 0.92122 | 0.92122 | 0.0 | 81.10 Neigh | 0.12168 | 0.12168 | 0.12168 | 0.0 | 10.71 Comm | 0.024697 | 0.024697 | 0.024697 | 0.0 | 2.17 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.08 Other | | 0.06723 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 165 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445192 -390.41015 -390.41015 -242.10516 -133.68867 -57.120741 -535.50607 -390.41015 0 445200 -390.41282 -390.41282 -117.97939 -111.88318 -176.72291 -65.33207 -390.41282 0 445300 -390.41467 -390.41467 4.1175141 7.8759229 3.5791076 0.89751176 -390.41467 0 445400 -390.41481 -390.41481 5.4727432 5.5629689 5.3400759 5.5151846 -390.41481 0 445500 -390.41481 -390.41481 -1.9605227 1.5950846 -3.8497843 -3.6268683 -390.41481 0 445600 -390.41482 -390.41482 -0.3777481 -0.41401551 -0.33381414 -0.38541466 -390.41482 0 445700 -390.41482 -390.41482 -2.3636672 -1.1100288 -4.6995927 -1.2813802 -390.41482 0 445800 -390.41482 -390.41482 -0.070746372 0.26968567 -0.39360575 -0.088319031 -390.41482 0 445900 -390.41482 -390.41482 0.1078835 0.13866238 0.10246708 0.082521056 -390.41482 0 446000 -390.41482 -390.41482 -0.15113886 -0.7887925 0.37128241 -0.035906482 -390.41482 0 446100 -390.41482 -390.41482 0.076661037 0.025423367 0.16506461 0.039495139 -390.41482 0 446200 -390.41482 -390.41482 -0.0029874598 -0.0042675272 -0.0048815392 0.00018668712 -390.41482 0 446300 -390.41482 -390.41482 0.0012295061 0.0014020952 0.0011817229 0.0011047004 -390.41482 0 446400 -390.41482 -390.41482 0.00041962347 0.00046244038 0.00050896312 0.00028746691 -390.41482 0 446500 -390.41482 -390.41482 7.4037441e-06 6.2566117e-06 8.9597365e-06 6.9948841e-06 -390.41482 0 446600 -390.41482 -390.41482 8.7775833e-07 1.0824385e-06 8.8509864e-07 6.657379e-07 -390.41482 0 446647 -390.41482 -390.41482 -1.062019e-08 -1.1005043e-08 -7.3745624e-09 -1.3480963e-08 -390.41482 0 Loop time of 1.05035 on 1 procs for 1455 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.410148248 -390.414817681 -390.414817681 Force two-norm initial, final = 0.687876 5.66639e-11 Force max component initial, final = 0.646124 1.6271e-11 Final line search alpha, max atom move = 1 1.6271e-11 Iterations, force evaluations = 1455 2910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83363 | 0.83363 | 0.83363 | 0.0 | 79.37 Neigh | 0.067762 | 0.067762 | 0.067762 | 0.0 | 6.45 Comm | 0.034526 | 0.034526 | 0.034526 | 0.0 | 3.29 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.03 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.12 Other | | 0.1129 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 191 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446647 -390.44699 -390.44699 -236.86351 -102.16671 -49.911507 -558.51231 -390.44699 0 446700 -390.45124 -390.45124 -8.8207662 -13.183433 -33.461412 20.182546 -390.45124 0 446800 -390.45152 -390.45152 5.0202789 6.8525306 1.7220224 6.4862839 -390.45152 0 446900 -390.45153 -390.45153 4.9974514 5.5083896 4.8653226 4.618642 -390.45153 0 447000 -390.45153 -390.45153 -0.82585826 -1.2115805 -2.1336837 0.8676894 -390.45153 0 447100 -390.45153 -390.45153 0.16445333 -0.044166215 0.14844378 0.38908242 -390.45153 0 447200 -390.45153 -390.45153 -0.064420829 -0.0040931317 -0.19550973 0.0063403756 -390.45153 0 447300 -390.45153 -390.45153 -0.020759642 -0.16980282 0.1233625 -0.015838608 -390.45153 0 447382 -390.45153 -390.45153 0.015348044 0.025723575 0.006358898 0.013961658 -390.45153 0 Loop time of 0.625569 on 1 procs for 735 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446986016 -390.451532906 -390.451532906 Force two-norm initial, final = 0.706839 3.8397e-05 Force max component initial, final = 0.673526 3.10022e-05 Final line search alpha, max atom move = 1 3.10022e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48512 | 0.48512 | 0.48512 | 0.0 | 77.55 Neigh | 0.047215 | 0.047215 | 0.047215 | 0.0 | 7.55 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 2.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.11 Other | | 0.07378 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447382 -390.48503 -390.48503 -222.15198 -85.378404 -38.740354 -542.33719 -390.48503 0 447400 -390.48802 -390.48802 -5.4778101 -9.4820391 87.067886 -94.019278 -390.48802 0 447500 -390.48888 -390.48888 -14.707514 -31.699507 -14.323524 1.9004891 -390.48888 0 447600 -390.48896 -390.48896 0.78139709 2.8922966 -0.86309055 0.31498522 -390.48896 0 447700 -390.48896 -390.48896 0.94555502 1.0082151 0.51131652 1.3171335 -390.48896 0 447800 -390.48896 -390.48896 0.3140801 0.045125385 0.64226801 0.25484692 -390.48896 0 447900 -390.48896 -390.48896 0.028293533 0.042287673 0.027832912 0.014760013 -390.48896 0 447944 -390.48896 -390.48896 0.0054213032 0.013827071 0.015689225 -0.013252387 -390.48896 0 Loop time of 0.394964 on 1 procs for 562 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.485033491 -390.488960315 -390.488960315 Force two-norm initial, final = 0.681669 3.73133e-05 Force max component initial, final = 0.653721 1.89013e-05 Final line search alpha, max atom move = 1 1.89013e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29583 | 0.29583 | 0.29583 | 0.0 | 74.90 Neigh | 0.04574 | 0.04574 | 0.04574 | 0.0 | 11.58 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 3.76 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.03792 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 145 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447944 -390.51802 -390.51802 -177.95897 -64.843224 -19.741723 -449.29198 -390.51802 0 448000 -390.52052 -390.52052 25.976481 25.26421 39.125788 13.539444 -390.52052 0 448100 -390.52067 -390.52067 -3.0335644 0.51971254 -5.9267394 -3.6936664 -390.52067 0 448200 -390.52069 -390.52069 -0.25704346 -0.8187897 -0.35653961 0.40419893 -390.52069 0 448300 -390.52069 -390.52069 0.98081627 -0.45576511 1.2189113 2.1793026 -390.52069 0 448400 -390.52069 -390.52069 -0.047337318 -0.051020217 -0.099299198 0.0083074599 -390.52069 0 448500 -390.52069 -390.52069 0.31111794 0.31532669 0.27862169 0.33940544 -390.52069 0 448600 -390.52069 -390.52069 -0.007573064 -0.020453382 -0.0068027824 0.004536972 -390.52069 0 448700 -390.52069 -390.52069 0.005296772 0.0046068235 0.0071519928 0.0041314998 -390.52069 0 448705 -390.52069 -390.52069 -0.0023315369 -0.0023487771 -0.0033137533 -0.0013320803 -390.52069 0 Loop time of 0.589224 on 1 procs for 761 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518015315 -390.52068751 -390.52068751 Force two-norm initial, final = 0.563001 6.45666e-06 Force max component initial, final = 0.541367 3.99106e-06 Final line search alpha, max atom move = 1 3.99106e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46084 | 0.46084 | 0.46084 | 0.0 | 78.21 Neigh | 0.053342 | 0.053342 | 0.053342 | 0.0 | 9.05 Comm | 0.02022 | 0.02022 | 0.02022 | 0.0 | 3.43 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.12 Other | | 0.05394 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 161 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448705 -390.53962 -390.53962 -139.46456 -56.681079 -51.894367 -309.81824 -390.53962 0 448800 -390.54077 -390.54077 -30.458186 -38.044364 -26.114047 -27.216148 -390.54077 0 448900 -390.5408 -390.5408 -2.0242586 -13.509593 7.1346027 0.30221417 -390.5408 0 449000 -390.54081 -390.54081 0.49429107 0.238417 0.76601781 0.47843841 -390.54081 0 449100 -390.54081 -390.54081 0.20585341 0.16227106 0.16555845 0.28973072 -390.54081 0 449200 -390.54081 -390.54081 0.098620647 0.086433612 0.12208238 0.087345951 -390.54081 0 449300 -390.54081 -390.54081 -0.00097480138 -0.0020530612 -0.0036183019 0.002746959 -390.54081 0 449310 -390.54081 -390.54081 -0.006618786 0.0011153757 0.0091586657 -0.030130399 -390.54081 0 Loop time of 0.672634 on 1 procs for 605 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539618964 -390.540813821 -390.540813821 Force two-norm initial, final = 0.39488 3.84616e-05 Force max component initial, final = 0.373192 3.62982e-05 Final line search alpha, max atom move = 1 3.62982e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53883 | 0.53883 | 0.53883 | 0.0 | 80.11 Neigh | 0.055446 | 0.055446 | 0.055446 | 0.0 | 8.24 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 2.53 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.06065 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449310 -390.54677 -390.54677 -114.53254 -109.3415 -87.220352 -147.03575 -390.54677 0 449400 -390.54698 -390.54698 -1.0576899 -0.44487025 -4.1016197 1.3734202 -390.54698 0 449500 -390.54699 -390.54699 0.00028427354 -0.20822312 0.25445639 -0.045380446 -390.54699 0 449600 -390.54699 -390.54699 -1.3663026 -1.7284238 -1.2068924 -1.1635917 -390.54699 0 449700 -390.54699 -390.54699 -0.00055702018 -0.0019966591 -0.0024557517 0.0027813503 -390.54699 0 449800 -390.54699 -390.54699 -0.0088372549 -0.0088042195 -0.011536879 -0.0061706666 -390.54699 0 449827 -390.54699 -390.54699 0.00031064936 0.0037377718 0.0024807406 -0.0052865643 -390.54699 0 Loop time of 0.585102 on 1 procs for 517 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.54676525 -390.546989535 -390.546989535 Force two-norm initial, final = 0.247498 9.3568e-06 Force max component initial, final = 0.177071 6.36615e-06 Final line search alpha, max atom move = 1 6.36615e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47972 | 0.47972 | 0.47972 | 0.0 | 81.99 Neigh | 0.023104 | 0.023104 | 0.023104 | 0.0 | 3.95 Comm | 0.013549 | 0.013549 | 0.013549 | 0.0 | 2.32 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.09 Other | | 0.0681 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449827 -390.53867 -390.53867 -22.286246 -73.952328 -48.819436 55.913026 -390.53867 0 449900 -390.53874 -390.53874 0.52725115 1.740521 -0.18865021 0.029882627 -390.53874 0 450000 -390.53874 -390.53874 0.33374373 0.098468124 0.50749009 0.39527298 -390.53874 0 450100 -390.53874 -390.53874 0.020025992 0.05877619 -0.025562987 0.026864772 -390.53874 0 450200 -390.53874 -390.53874 0.0095161399 0.050080059 -0.0087168484 -0.012814791 -390.53874 0 450300 -390.53874 -390.53874 0.00061117754 0.0037099057 -0.0046590275 0.0027826545 -390.53874 0 450400 -390.53874 -390.53874 0.002172839 0.0031245931 0.002325347 0.001068577 -390.53874 0 450500 -390.53874 -390.53874 -5.2911309e-06 0.0003767617 -0.00056236213 0.00016972704 -390.53874 0 450600 -390.53874 -390.53874 -8.5897632e-10 3.6691732e-08 -6.3172533e-08 2.3903872e-08 -390.53874 0 450700 -390.53874 -390.53874 -7.6482591e-09 -7.5592891e-09 -9.6915172e-09 -5.6939711e-09 -390.53874 0 450800 -390.53874 -390.53874 -5.0816008e-09 -5.0125267e-09 -3.8948195e-09 -6.3374563e-09 -390.53874 0 450842 -390.53874 -390.53874 8.5984986e-10 -4.7730933e-10 3.2828161e-09 -2.2595718e-10 -390.53874 0 Loop time of 0.962776 on 1 procs for 1015 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538666561 -390.53874227 -390.53874227 Force two-norm initial, final = 0.1292 4.5071e-12 Force max component initial, final = 0.089047 3.95299e-12 Final line search alpha, max atom move = 1 3.95299e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81517 | 0.81517 | 0.81517 | 0.0 | 84.67 Neigh | 0.0082071 | 0.0082071 | 0.0082071 | 0.0 | 0.85 Comm | 0.023629 | 0.023629 | 0.023629 | 0.0 | 2.45 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.11 Other | | 0.1145 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450842 -390.51757 -390.51757 62.138314 -37.209898 -16.125404 239.75024 -390.51757 0 450900 -390.51833 -390.51833 3.2004549 1.6005808 7.4869393 0.5138446 -390.51833 0 451000 -390.51835 -390.51835 0.28705642 0.73205351 0.098457068 0.030658683 -390.51835 0 451100 -390.51835 -390.51835 -0.7463757 -2.1660311 -0.5329362 0.45984024 -390.51835 0 451200 -390.51835 -390.51835 -0.40170282 -0.4531108 -0.21399633 -0.53800132 -390.51835 0 451300 -390.51835 -390.51835 -0.0062133479 -0.0067027781 6.3352395e-06 -0.011943601 -390.51835 0 451400 -390.51835 -390.51835 -0.01563037 -0.0087562094 -0.029441159 -0.0086937427 -390.51835 0 451500 -390.51835 -390.51835 0.037679505 0.032933944 0.032669463 0.047435108 -390.51835 0 451519 -390.51835 -390.51835 -0.0014995853 -0.002932474 -0.0033864776 0.0018201958 -390.51835 0 Loop time of 0.957629 on 1 procs for 677 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51756532 -390.518351914 -390.518351914 Force two-norm initial, final = 0.305569 9.40376e-06 Force max component initial, final = 0.288682 4.07836e-06 Final line search alpha, max atom move = 1 4.07836e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80538 | 0.80538 | 0.80538 | 0.0 | 84.10 Neigh | 0.022852 | 0.022852 | 0.022852 | 0.0 | 2.39 Comm | 0.016911 | 0.016911 | 0.016911 | 0.0 | 1.77 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.07 Other | | 0.1117 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451519 -390.4889 -390.4889 113.92765 -4.9795887 0.61244664 346.15009 -390.4889 0 451600 -390.49054 -390.49054 25.459879 22.114635 29.903566 24.361437 -390.49054 0 451700 -390.49057 -390.49057 -2.7872604 -0.73266155 -3.918712 -3.7104077 -390.49057 0 451800 -390.49057 -390.49057 -0.32680585 -0.001454853 -0.36138483 -0.61757788 -390.49057 0 451900 -390.49057 -390.49057 0.069931812 0.060703162 0.097342796 0.051749478 -390.49057 0 452000 -390.49057 -390.49057 -0.18167484 0.10802135 -0.59931278 -0.053733104 -390.49057 0 452057 -390.49057 -390.49057 -0.054179508 -0.021383441 -0.060663519 -0.080491565 -390.49057 0 Loop time of 0.492081 on 1 procs for 538 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488897776 -390.490569013 -390.490569013 Force two-norm initial, final = 0.433779 0.00013694 Force max component initial, final = 0.416844 9.69066e-05 Final line search alpha, max atom move = 1 9.69066e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38329 | 0.38329 | 0.38329 | 0.0 | 77.89 Neigh | 0.049874 | 0.049874 | 0.049874 | 0.0 | 10.14 Comm | 0.015156 | 0.015156 | 0.015156 | 0.0 | 3.08 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.12 Other | | 0.04309 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452057 -390.46569 -390.46569 183.3368 60.624616 127.85046 361.53533 -390.46569 0 452100 -390.46736 -390.46736 13.898171 5.5989973 14.331971 21.763546 -390.46736 0 452200 -390.46748 -390.46748 5.9523064 4.7681134 17.775076 -4.6862704 -390.46748 0 452300 -390.46749 -390.46749 -0.065068829 0.43963501 -0.22170932 -0.41313217 -390.46749 0 452400 -390.46749 -390.46749 0.12668354 0.11339419 -0.072068325 0.33872475 -390.46749 0 452500 -390.46749 -390.46749 -0.09300442 -0.068444183 -0.13208761 -0.078481466 -390.46749 0 452600 -390.46749 -390.46749 -0.0098767982 0.016592051 0.07615426 -0.12237671 -390.46749 0 452700 -390.46749 -390.46749 0.00042711592 -0.00069542019 0.0057808848 -0.0038041169 -390.46749 0 452714 -390.46749 -390.46749 0.0038025966 0.016596302 -0.0050749335 -0.00011357868 -390.46749 0 Loop time of 0.51917 on 1 procs for 657 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465689843 -390.467492655 -390.467492655 Force two-norm initial, final = 0.482451 2.15291e-05 Force max component initial, final = 0.435453 1.99983e-05 Final line search alpha, max atom move = 1 1.99983e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39525 | 0.39525 | 0.39525 | 0.0 | 76.13 Neigh | 0.051487 | 0.051487 | 0.051487 | 0.0 | 9.92 Comm | 0.019279 | 0.019279 | 0.019279 | 0.0 | 3.71 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.14 Other | | 0.05232 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452714 -390.43461 -390.43461 137.37794 43.651853 -10.224972 378.70693 -390.43461 0 452800 -390.43694 -390.43694 -7.9643588 -7.3833672 -9.3096639 -7.2000453 -390.43694 0 452900 -390.437 -390.437 -1.8926175 0.40409589 -2.3780252 -3.7039233 -390.437 0 453000 -390.437 -390.437 0.90938437 1.1198515 0.6308052 0.97749635 -390.437 0 453100 -390.437 -390.437 0.13942906 0.16276193 0.11827494 0.13725032 -390.437 0 453200 -390.437 -390.437 -0.37863231 -0.36416328 -0.26222467 -0.50950899 -390.437 0 453300 -390.437 -390.437 0.085304324 0.10097484 0.052184102 0.10275403 -390.437 0 453400 -390.437 -390.437 -0.019663408 -0.019176566 -0.012584019 -0.02722964 -390.437 0 453500 -390.437 -390.437 -0.00071662268 0.00072416303 -0.0024244953 -0.00044953573 -390.437 0 453600 -390.437 -390.437 -0.00022037953 -0.00072466575 -0.00011524929 0.00017877645 -390.437 0 453700 -390.437 -390.437 -7.9439783e-05 -0.00012037819 -1.7346228e-05 -0.00010059493 -390.437 0 453800 -390.437 -390.437 7.8310472e-08 -4.3428632e-06 1.5379215e-05 -1.080142e-05 -390.437 0 453900 -390.437 -390.437 3.6974992e-09 -7.8301717e-08 -1.0382736e-07 1.9322158e-07 -390.437 0 453937 -390.437 -390.437 -1.3349659e-08 -1.7692947e-08 -4.2516815e-09 -1.8104349e-08 -390.437 0 Loop time of 1.42133 on 1 procs for 1223 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434607567 -390.437004452 -390.437004452 Force two-norm initial, final = 0.481047 3.37412e-11 Force max component initial, final = 0.456265 2.18072e-11 Final line search alpha, max atom move = 1 2.18072e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 80.85 Neigh | 0.078428 | 0.078428 | 0.078428 | 0.0 | 5.52 Comm | 0.046392 | 0.046392 | 0.046392 | 0.0 | 3.26 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.09 Other | | 0.1459 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 204 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453937 -390.40738 -390.40738 157.36757 95.46353 -0.11871604 376.7579 -390.40738 0 454000 -390.40947 -390.40947 19.435713 41.513075 20.687879 -3.8938147 -390.40947 0 454100 -390.40965 -390.40965 5.4704345 14.812115 3.4979745 -1.8987859 -390.40965 0 454200 -390.40968 -390.40968 2.6373068 5.871246 1.7668642 0.27381013 -390.40968 0 454300 -390.40969 -390.40969 -1.6867219 1.1077703 -2.3259346 -3.8420012 -390.40969 0 454400 -390.4097 -390.4097 0.086201774 -1.3510871 0.3454364 1.264256 -390.4097 0 454500 -390.4097 -390.4097 -0.043205752 -0.39743085 0.61247721 -0.34466362 -390.4097 0 454600 -390.4097 -390.4097 -0.078071746 -0.19814066 0.0045330969 -0.040607678 -390.4097 0 454700 -390.4097 -390.4097 -0.012648671 -0.024579787 -0.0052500387 -0.0081161887 -390.4097 0 454800 -390.4097 -390.4097 0.00080924901 -0.0016982567 0.0017204 0.0024056038 -390.4097 0 454839 -390.4097 -390.4097 -0.0020904185 -0.0019902182 -0.002388824 -0.0018922132 -390.4097 0 Loop time of 1.05432 on 1 procs for 902 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.407384719 -390.40969699 -390.40969699 Force two-norm initial, final = 0.489074 5.4877e-06 Force max component initial, final = 0.454044 2.88033e-06 Final line search alpha, max atom move = 1 2.88033e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7344 | 0.7344 | 0.7344 | 0.0 | 69.66 Neigh | 0.13944 | 0.13944 | 0.13944 | 0.0 | 13.23 Comm | 0.053794 | 0.053794 | 0.053794 | 0.0 | 5.10 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.09 Other | | 0.1256 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 245 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454839 -390.38649 -390.38649 177.25104 162.84989 9.5082316 359.39501 -390.38649 0 454900 -390.38842 -390.38842 12.951542 14.70077 12.692833 11.461023 -390.38842 0 455000 -390.38851 -390.38851 2.3272358 2.1991782 5.8468493 -1.0643201 -390.38851 0 455100 -390.38851 -390.38851 2.2368465 1.661246 2.991552 2.0577414 -390.38851 0 455200 -390.38851 -390.38851 -0.18171965 -0.2953671 -0.41002 0.16022815 -390.38851 0 455300 -390.38851 -390.38851 0.30774573 0.30209007 0.42351169 0.19763543 -390.38851 0 455400 -390.38851 -390.38851 -0.06038004 -0.20985 -0.078868764 0.10757864 -390.38851 0 455500 -390.38851 -390.38851 0.0036634836 0.0075210384 0.00020100198 0.0032684103 -390.38851 0 455600 -390.38851 -390.38851 0.018263683 0.018604188 0.028437475 0.0077493854 -390.38851 0 455700 -390.38851 -390.38851 0.011575383 0.0093672032 0.023548773 0.0018101742 -390.38851 0 455721 -390.38851 -390.38851 -0.0045096056 -0.0079817028 0.0052202541 -0.010767368 -390.38851 0 Loop time of 0.578452 on 1 procs for 882 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.386491043 -390.388510352 -390.388510352 Force two-norm initial, final = 0.492974 1.79794e-05 Force max component initial, final = 0.433266 1.29785e-05 Final line search alpha, max atom move = 1 1.29785e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45552 | 0.45552 | 0.45552 | 0.0 | 78.75 Neigh | 0.044297 | 0.044297 | 0.044297 | 0.0 | 7.66 Comm | 0.020664 | 0.020664 | 0.020664 | 0.0 | 3.57 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.14 Other | | 0.05702 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455721 -390.37238 -390.37238 133.51324 97.812893 0.1070777 302.61976 -390.37238 0 455800 -390.37374 -390.37374 4.3351808 11.772321 13.767641 -12.53442 -390.37374 0 455900 -390.3738 -390.3738 -10.292805 -7.506348 -17.117817 -6.2542502 -390.3738 0 456000 -390.37381 -390.37381 -0.31094766 -0.69534387 0.10268158 -0.34018068 -390.37381 0 456100 -390.37381 -390.37381 0.051149416 0.050754753 0.05389574 0.048797755 -390.37381 0 456200 -390.37381 -390.37381 0.0045645279 0.22319623 0.22387621 -0.43337885 -390.37381 0 456300 -390.37381 -390.37381 -0.020870116 -0.027590327 -0.020239885 -0.014780137 -390.37381 0 456400 -390.37381 -390.37381 -0.019715611 0.04026472 -0.09021752 -0.0091940335 -390.37381 0 456500 -390.37381 -390.37381 0.00055961689 -0.00065564481 -0.0022186056 0.0045531011 -390.37381 0 456600 -390.37381 -390.37381 -0.0017310424 -0.0035435719 -0.00092701501 -0.00072254031 -390.37381 0 456647 -390.37381 -390.37381 7.9176981e-05 7.0451821e-05 0.00011408613 5.2992989e-05 -390.37381 0 Loop time of 0.775511 on 1 procs for 926 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372383191 -390.37381073 -390.37381073 Force two-norm initial, final = 0.397044 2.24957e-07 Force max component initial, final = 0.364928 1.37636e-07 Final line search alpha, max atom move = 1 1.37636e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60704 | 0.60704 | 0.60704 | 0.0 | 78.28 Neigh | 0.062775 | 0.062775 | 0.062775 | 0.0 | 8.09 Comm | 0.04004 | 0.04004 | 0.04004 | 0.0 | 5.16 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.12 Other | | 0.06457 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 176 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456647 -390.36243 -390.36243 119.80698 106.43306 -7.2428233 260.23072 -390.36243 0 456700 -390.36333 -390.36333 -13.049029 -10.522063 -24.060886 -4.5641388 -390.36333 0 456800 -390.36348 -390.36348 2.6009133 0.82169852 6.1726126 0.80842889 -390.36348 0 456900 -390.36349 -390.36349 -3.9376342 -4.3880087 -4.5492782 -2.8756158 -390.36349 0 457000 -390.36349 -390.36349 0.0012854066 -0.41029528 0.62748162 -0.21333012 -390.36349 0 457100 -390.36349 -390.36349 -0.12624396 -0.095756057 -0.09012184 -0.19285399 -390.36349 0 457200 -390.36349 -390.36349 0.023027321 0.035482674 0.0089953581 0.024603932 -390.36349 0 457300 -390.36349 -390.36349 0.0099329477 -0.01791125 0.030309478 0.017400615 -390.36349 0 457400 -390.36349 -390.36349 0.0002275201 -9.5172249e-05 7.4292504e-05 0.00070344004 -390.36349 0 457500 -390.36349 -390.36349 -0.00014130878 -0.00015676469 -0.00018087417 -8.628748e-05 -390.36349 0 457600 -390.36349 -390.36349 1.4260295e-05 1.999247e-05 -5.2489763e-06 2.8037392e-05 -390.36349 0 457700 -390.36349 -390.36349 8.4734268e-07 1.9840758e-06 8.9771555e-07 -3.3976332e-07 -390.36349 0 457800 -390.36349 -390.36349 -5.755135e-09 -1.5561131e-09 -1.4821413e-08 -8.8787857e-10 -390.36349 0 457844 -390.36349 -390.36349 -2.4079568e-08 -2.6065302e-08 -9.9244198e-09 -3.6248981e-08 -390.36349 0 Loop time of 0.930874 on 1 procs for 1197 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362430743 -390.363494829 -390.363494829 Force two-norm initial, final = 0.348637 5.78084e-11 Force max component initial, final = 0.313898 4.37215e-11 Final line search alpha, max atom move = 1 4.37215e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74711 | 0.74711 | 0.74711 | 0.0 | 80.26 Neigh | 0.038559 | 0.038559 | 0.038559 | 0.0 | 4.14 Comm | 0.027388 | 0.027388 | 0.027388 | 0.0 | 2.94 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.12 Other | | 0.1165 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457844 -390.35751 -390.35751 135.67304 160.93616 2.2690964 243.81388 -390.35751 0 457900 -390.35816 -390.35816 -55.75387 -87.49292 -33.311571 -46.457118 -390.35816 0 458000 -390.35829 -390.35829 -6.6843297 -10.991842 0.96206928 -10.023217 -390.35829 0 458100 -390.35831 -390.35831 1.7314522 2.5109333 0.44508743 2.2383358 -390.35831 0 458200 -390.35833 -390.35833 -0.06769667 1.6227702 -3.4766939 1.6508337 -390.35833 0 458300 -390.35833 -390.35833 0.20750848 0.99708689 -1.3369961 0.96243459 -390.35833 0 458400 -390.35833 -390.35833 1.0538576 0.54858958 1.2173382 1.3956449 -390.35833 0 458500 -390.35833 -390.35833 -0.13966192 -0.1774478 -0.15758291 -0.083955042 -390.35833 0 458600 -390.35833 -390.35833 -0.046064429 -0.041446555 -0.017457928 -0.079288803 -390.35833 0 458700 -390.35833 -390.35833 -0.10318128 -0.19756546 -0.071004036 -0.040974357 -390.35833 0 458800 -390.35833 -390.35833 0.0015074999 9.7759372e-05 0.0044408209 -1.608039e-05 -390.35833 0 458900 -390.35833 -390.35833 0.000337213 0.00032097235 0.00040773359 0.00028293305 -390.35833 0 459000 -390.35833 -390.35833 -1.61146e-05 -1.9905672e-05 -1.9900172e-05 -8.5379574e-06 -390.35833 0 459100 -390.35833 -390.35833 3.0074713e-08 1.0193316e-06 -8.817817e-07 -4.7325755e-08 -390.35833 0 459200 -390.35833 -390.35833 -1.6472645e-08 3.705419e-08 -7.0266212e-08 -1.6205913e-08 -390.35833 0 459292 -390.35833 -390.35833 -7.519589e-10 -1.1008785e-09 -9.2875433e-10 -2.2624387e-10 -390.35833 0 Loop time of 1.5157 on 1 procs for 1448 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357514945 -390.358331922 -390.358331922 Force two-norm initial, final = 0.358522 3.57375e-12 Force max component initial, final = 0.294175 1.32858e-12 Final line search alpha, max atom move = 1 1.32858e-12 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2901 | 1.2901 | 1.2901 | 0.0 | 85.12 Neigh | 0.054438 | 0.054438 | 0.054438 | 0.0 | 3.59 Comm | 0.035568 | 0.035568 | 0.035568 | 0.0 | 2.35 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.10 Other | | 0.1338 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459292 -390.35752 -390.35752 39.133656 79.814714 -16.312965 53.899219 -390.35752 0 459300 -390.35753 -390.35753 -35.456854 -49.617524 6.2619073 -63.014944 -390.35753 0 459400 -390.35761 -390.35761 0.68402154 0.12925325 1.9056439 0.017167501 -390.35761 0 459500 -390.35761 -390.35761 -6.8314346 -4.5027782 -12.03113 -3.9603961 -390.35761 0 459600 -390.35761 -390.35761 0.16955907 0.1513209 0.29169668 0.065659645 -390.35761 0 459700 -390.35761 -390.35761 -0.049529937 -0.017830092 -0.037373032 -0.093386687 -390.35761 0 459722 -390.35761 -390.35761 0.033872224 0.019972737 0.055912662 0.025731274 -390.35761 0 Loop time of 0.334841 on 1 procs for 430 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357521913 -390.357611391 -390.357611391 Force two-norm initial, final = 0.120925 9.64279e-05 Force max component initial, final = 0.0963304 6.7491e-05 Final line search alpha, max atom move = 1 6.7491e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27055 | 0.27055 | 0.27055 | 0.0 | 80.80 Neigh | 0.018583 | 0.018583 | 0.018583 | 0.0 | 5.55 Comm | 0.011316 | 0.011316 | 0.011316 | 0.0 | 3.38 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.14 Other | | 0.03384 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459722 -390.35678 -390.35678 -3.5278391 2.9923073 -12.392363 -1.1834619 -390.35678 0 459800 -390.35679 -390.35679 -0.1532275 -0.34049238 -0.11851206 -0.00067806652 -390.35679 0 459900 -390.35679 -390.35679 0.027166936 0.11425421 -0.034438311 0.0016849038 -390.35679 0 460000 -390.35679 -390.35679 0.022951464 -0.0029986563 0.0097398649 0.062113184 -390.35679 0 460100 -390.35679 -390.35679 0.022758287 0.0029046659 0.054913551 0.010456645 -390.35679 0 460200 -390.35679 -390.35679 0.00034349675 0.00071153989 -7.9678923e-05 0.00039862928 -390.35679 0 460229 -390.35679 -390.35679 0.0004522278 -4.4406516e-05 0.00023200306 0.0011690869 -390.35679 0 Loop time of 0.754713 on 1 procs for 507 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356784518 -390.35678511 -390.35678511 Force two-norm initial, final = 0.0156943 1.56547e-06 Force max component initial, final = 0.014958 1.41113e-06 Final line search alpha, max atom move = 1 1.41113e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.672 | 0.672 | 0.672 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024316 | 0.024316 | 0.024316 | 0.0 | 3.22 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.08 Other | | 0.05773 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460229 -390.35544 -390.35544 -20.804081 -14.205627 -6.9376232 -41.268991 -390.35544 0 460300 -390.35549 -390.35549 -3.2570954 1.2709253 -12.907375 1.8651634 -390.35549 0 460400 -390.35549 -390.35549 1.5236298 2.0544977 0.27612776 2.2402639 -390.35549 0 460500 -390.35549 -390.35549 1.0817722 0.8150477 1.6786133 0.75165553 -390.35549 0 460600 -390.35549 -390.35549 -0.37009452 -0.45411019 0.23867944 -0.8948528 -390.35549 0 460700 -390.35549 -390.35549 0.059831001 0.03352757 0.093008175 0.052957258 -390.35549 0 460800 -390.35549 -390.35549 -0.015153163 -0.046676298 0.036107246 -0.034890436 -390.35549 0 460900 -390.35549 -390.35549 0.0012074629 -0.0037594516 0.0091981922 -0.0018163517 -390.35549 0 461000 -390.35549 -390.35549 0.0009574987 0.00041483484 0.00093629023 0.001521371 -390.35549 0 461100 -390.35549 -390.35549 0.00011409363 0.00041131224 7.6400676e-06 -7.6671404e-05 -390.35549 0 461200 -390.35549 -390.35549 -6.2353427e-05 9.0820509e-05 -9.8304453e-05 -0.00017957634 -390.35549 0 461300 -390.35549 -390.35549 0.00013976187 0.00012459464 0.00016761379 0.00012707719 -390.35549 0 461400 -390.35549 -390.35549 1.2286877e-08 -1.3293945e-07 1.1249364e-08 1.5855072e-07 -390.35549 0 461500 -390.35549 -390.35549 3.2734529e-08 3.1137139e-08 -2.0310295e-08 8.7376744e-08 -390.35549 0 461570 -390.35549 -390.35549 -2.6263346e-09 -6.2188073e-09 8.2342935e-10 -2.4836259e-09 -390.35549 0 Loop time of 1.88582 on 1 procs for 1341 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355443455 -390.355492031 -390.355492031 Force two-norm initial, final = 0.0557844 8.7381e-12 Force max component initial, final = 0.0498128 7.5059e-12 Final line search alpha, max atom move = 1 7.5059e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5967 | 1.5967 | 1.5967 | 0.0 | 84.67 Neigh | 0.019837 | 0.019837 | 0.019837 | 0.0 | 1.05 Comm | 0.046566 | 0.046566 | 0.046566 | 0.0 | 2.47 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.07 Other | | 0.2211 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461570 -390.35661 -390.35661 -89.579459 -149.38994 -2.8387923 -116.50964 -390.35661 0 461600 -390.35689 -390.35689 -62.125439 -69.389736 -72.609888 -44.376692 -390.35689 0 461700 -390.35692 -390.35692 1.4948946 3.6827266 -2.2309396 3.0328969 -390.35692 0 461800 -390.35693 -390.35693 -0.39887247 5.4576555 -11.425601 4.7713279 -390.35693 0 461900 -390.35693 -390.35693 -0.36705067 0.028311546 -1.1836309 0.054167319 -390.35693 0 462000 -390.35693 -390.35693 -0.065209027 0.19597443 -0.6222126 0.23061109 -390.35693 0 462100 -390.35693 -390.35693 -0.53806723 -0.28857167 -0.78079493 -0.5448351 -390.35693 0 462200 -390.35693 -390.35693 0.16277102 0.10024847 0.10988354 0.27818105 -390.35693 0 462300 -390.35693 -390.35693 0.0026496763 0.044643994 -0.03480138 -0.0018935856 -390.35693 0 462400 -390.35693 -390.35693 0.020215751 0.01547734 0.022118675 0.023051239 -390.35693 0 462500 -390.35693 -390.35693 -5.7423956e-05 0.0001867448 0.0009571 -0.0013161167 -390.35693 0 462600 -390.35693 -390.35693 8.3277357e-06 1.8051065e-05 1.7988173e-05 -1.1056031e-05 -390.35693 0 462700 -390.35693 -390.35693 -2.0967896e-07 -5.5316018e-07 -1.4000055e-07 6.4123841e-08 -390.35693 0 462772 -390.35693 -390.35693 -1.996651e-09 -2.7350492e-09 -2.9575585e-09 -2.9734519e-10 -390.35693 0 Loop time of 1.68947 on 1 procs for 1202 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356610052 -390.356931553 -390.356931553 Force two-norm initial, final = 0.233539 1.41929e-11 Force max component initial, final = 0.180307 3.84193e-12 Final line search alpha, max atom move = 1 3.84193e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 81.37 Neigh | 0.016719 | 0.016719 | 0.016719 | 0.0 | 0.99 Comm | 0.095489 | 0.095489 | 0.095489 | 0.0 | 5.65 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.07 Other | | 0.201 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462772 -390.36182 -390.36182 -79.470535 -101.64525 1.2835989 -138.04996 -390.36182 0 462800 -390.36219 -390.36219 -1.7068918 -8.5100724 7.7138121 -4.324415 -390.36219 0 462900 -390.36224 -390.36224 0.51443323 -0.6116683 1.9765964 0.17837161 -390.36224 0 463000 -390.36224 -390.36224 0.41659598 -0.17536072 1.4867522 -0.061603546 -390.36224 0 463100 -390.36224 -390.36224 -3.2560033 -4.375747 -1.908739 -3.4835239 -390.36224 0 463200 -390.36224 -390.36224 -1.9754212 -1.5741962 -1.3216739 -3.0303936 -390.36224 0 463300 -390.36225 -390.36225 0.015697994 0.046529527 0.044852319 -0.044287864 -390.36225 0 463400 -390.36225 -390.36225 0.011536462 0.0084490235 0.035557087 -0.0093967243 -390.36225 0 463500 -390.36225 -390.36225 0.055204285 0.073419133 -0.017770673 0.10996439 -390.36225 0 463600 -390.36225 -390.36225 0.025858142 0.01423422 0.031003161 0.032337046 -390.36225 0 463700 -390.36225 -390.36225 0.0066803837 0.0098513851 0.0064174569 0.003772309 -390.36225 0 463800 -390.36225 -390.36225 0.013414452 0.014787057 0.01725862 0.0081976787 -390.36225 0 463900 -390.36225 -390.36225 -0.0090228427 -0.0071809902 -0.013511081 -0.0063764565 -390.36225 0 464000 -390.36225 -390.36225 -0.00060175424 -0.0032931587 0.001305097 0.00018279898 -390.36225 0 464009 -390.36225 -390.36225 -0.002036723 -0.0017424917 -0.0025081951 -0.0018594821 -390.36225 0 Loop time of 1.78459 on 1 procs for 1237 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361816192 -390.362245328 -390.362245328 Force two-norm initial, final = 0.215336 4.42407e-06 Force max component initial, final = 0.16659 3.02613e-06 Final line search alpha, max atom move = 1 3.02613e-06 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5273 | 1.5273 | 1.5273 | 0.0 | 85.58 Neigh | 0.038525 | 0.038525 | 0.038525 | 0.0 | 2.16 Comm | 0.045984 | 0.045984 | 0.045984 | 0.0 | 2.58 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.07 Other | | 0.1712 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464009 -390.37 -390.37 -69.41919 -61.447367 8.5437322 -155.35393 -390.37 0 464100 -390.37057 -390.37057 -5.4969267 -6.6171496 -3.8898995 -5.9837309 -390.37057 0 464200 -390.37058 -390.37058 1.9138511 3.017582 0.2401894 2.483782 -390.37058 0 464300 -390.37058 -390.37058 -0.031456103 -0.1903817 -0.038724081 0.13473747 -390.37058 0 464400 -390.37058 -390.37058 -0.062802764 -0.07058045 -0.1047619 -0.013065938 -390.37058 0 464500 -390.37058 -390.37058 -0.19252642 -0.21381381 -0.15205696 -0.2117085 -390.37058 0 464600 -390.37058 -390.37058 -0.1015602 -0.03783733 -0.23534334 -0.03149994 -390.37058 0 464700 -390.37058 -390.37058 0.0081106298 0.032492657 -0.032559921 0.024399153 -390.37058 0 464749 -390.37058 -390.37058 -0.00037998055 -0.00038606289 0.0031268796 -0.0038807583 -390.37058 0 Loop time of 0.855415 on 1 procs for 740 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369996611 -390.370581924 -390.370581924 Force two-norm initial, final = 0.214256 6.44234e-06 Force max component initial, final = 0.187446 4.68263e-06 Final line search alpha, max atom move = 1 4.68263e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70163 | 0.70163 | 0.70163 | 0.0 | 82.02 Neigh | 0.059547 | 0.059547 | 0.059547 | 0.0 | 6.96 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 1.97 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.08 Other | | 0.07655 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464749 -390.3818 -390.3818 -113.79375 -142.16739 -3.4567499 -195.7571 -390.3818 0 464800 -390.38289 -390.38289 6.2932259 11.789291 4.475374 2.6150125 -390.38289 0 464900 -390.38295 -390.38295 6.4802612 2.7770454 8.5552203 8.1085179 -390.38295 0 465000 -390.38296 -390.38296 -3.4150189 -6.4365003 -3.807823 -0.00073323854 -390.38296 0 465100 -390.38297 -390.38297 -0.45533946 -1.0634699 -0.83760474 0.53505625 -390.38297 0 465200 -390.38297 -390.38297 0.11747698 0.09310179 0.090787607 0.16854155 -390.38297 0 465300 -390.38297 -390.38297 0.0065441705 0.044816737 -0.010865091 -0.014319135 -390.38297 0 465400 -390.38297 -390.38297 -0.055150412 0.061286779 -0.04647742 -0.1802606 -390.38297 0 465500 -390.38297 -390.38297 0.0086727111 0.01831086 0.009222878 -0.0015156043 -390.38297 0 465600 -390.38297 -390.38297 -0.035796243 -0.035016373 -0.024304157 -0.048068199 -390.38297 0 465700 -390.38297 -390.38297 -0.00060453455 -0.0010757414 0.00093250353 -0.0016703658 -390.38297 0 465800 -390.38297 -390.38297 -0.0010091805 -0.00023517323 -0.0047017404 0.0019093721 -390.38297 0 465900 -390.38297 -390.38297 -0.0012024694 -0.0018724352 -0.0009815111 -0.00075346175 -390.38297 0 465975 -390.38297 -390.38297 6.2625482e-06 3.2132675e-05 -2.6535018e-06 -1.0691528e-05 -390.38297 0 Loop time of 0.942108 on 1 procs for 1226 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381800294 -390.382966986 -390.382966986 Force two-norm initial, final = 0.306359 7.12442e-08 Force max component initial, final = 0.236163 3.8759e-08 Final line search alpha, max atom move = 1 3.8759e-08 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77909 | 0.77909 | 0.77909 | 0.0 | 82.70 Neigh | 0.037912 | 0.037912 | 0.037912 | 0.0 | 4.02 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 3.02 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.12 Other | | 0.09528 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465975 -390.39981 -390.39981 -97.386078 -104.89112 5.8447885 -193.1119 -390.39981 0 466000 -390.40094 -390.40094 -8.2714912 -27.581279 -1.1505821 3.9173873 -390.40094 0 466100 -390.40108 -390.40108 -12.837001 -40.348822 -6.7390471 8.5768655 -390.40108 0 466200 -390.40109 -390.40109 1.2884689 4.9462597 -0.13420563 -0.94664738 -390.40109 0 466300 -390.4011 -390.4011 0.059709001 0.12064347 -0.089203523 0.14768706 -390.4011 0 466400 -390.4011 -390.4011 -0.17031773 -0.19844592 -0.16073238 -0.1517749 -390.4011 0 466500 -390.4011 -390.4011 -0.062503717 -0.04954923 -0.046270352 -0.09169157 -390.4011 0 466526 -390.4011 -390.4011 -0.031014593 -0.036911462 -0.016562225 -0.039570092 -390.4011 0 Loop time of 0.877316 on 1 procs for 551 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399808931 -390.401098839 -390.401098839 Force two-norm initial, final = 0.282967 7.71706e-05 Force max component initial, final = 0.23291 4.77276e-05 Final line search alpha, max atom move = 1 4.77276e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68228 | 0.68228 | 0.68228 | 0.0 | 77.77 Neigh | 0.086706 | 0.086706 | 0.086706 | 0.0 | 9.88 Comm | 0.033347 | 0.033347 | 0.033347 | 0.0 | 3.80 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.07 Other | | 0.07423 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466526 -390.42147 -390.42147 -71.523828 -50.446108 11.626313 -175.75169 -390.42147 0 466600 -390.42269 -390.42269 -6.7162475 -16.476897 -14.394699 10.722854 -390.42269 0 466700 -390.42272 -390.42272 14.697597 11.590814 13.556474 18.945503 -390.42272 0 466800 -390.42274 -390.42274 2.0313555 -1.6226043 2.6575633 5.0591074 -390.42274 0 466900 -390.42274 -390.42274 2.3535783 0.98806775 1.8029145 4.2697528 -390.42274 0 467000 -390.42274 -390.42274 0.38742366 0.081006543 0.63739594 0.4438685 -390.42274 0 467100 -390.42274 -390.42274 -0.0032700044 -0.094309829 0.19359361 -0.1090938 -390.42274 0 467200 -390.42274 -390.42274 -0.029181909 -0.17614885 -0.039702247 0.12830537 -390.42274 0 467300 -390.42274 -390.42274 -0.009936183 -0.042267893 0.0066265026 0.0058328415 -390.42274 0 467400 -390.42274 -390.42274 -0.00030543748 -0.0014210507 -2.6209165e-05 0.00053094745 -390.42274 0 467496 -390.42274 -390.42274 2.4708072e-05 0.00020071631 0.00049167557 -0.00061826766 -390.42274 0 Loop time of 1.17586 on 1 procs for 970 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421470317 -390.422741108 -390.422741108 Force two-norm initial, final = 0.242265 1.25052e-06 Force max component initial, final = 0.211928 7.45614e-07 Final line search alpha, max atom move = 1 7.45614e-07 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84378 | 0.84378 | 0.84378 | 0.0 | 71.76 Neigh | 0.20817 | 0.20817 | 0.20817 | 0.0 | 17.70 Comm | 0.037661 | 0.037661 | 0.037661 | 0.0 | 3.20 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.09 Other | | 0.08496 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467496 -390.44507 -390.44507 -90.674126 -31.529645 26.955268 -267.448 -390.44507 0 467500 -390.44529 -390.44529 -71.48166 122.30518 -139.76282 -196.98734 -390.44529 0 467600 -390.44694 -390.44694 15.165883 68.763014 4.1695943 -27.434958 -390.44694 0 467700 -390.447 -390.447 -0.49783027 1.9760721 -1.184652 -2.2849109 -390.447 0 467800 -390.44702 -390.44702 3.8308063 1.9039291 1.9411424 7.6473475 -390.44702 0 467900 -390.44702 -390.44702 -0.72395767 -0.55458607 0.16255367 -1.7798406 -390.44702 0 468000 -390.44703 -390.44703 0.079291387 -0.0047043746 -0.19503547 0.437614 -390.44703 0 468100 -390.44703 -390.44703 -0.24515687 -0.53106995 -0.089087859 -0.1153128 -390.44703 0 468200 -390.44703 -390.44703 0.022416928 -0.032178765 -0.056684243 0.15611379 -390.44703 0 468300 -390.44703 -390.44703 0.069618619 0.082420157 0.0590885 0.067347201 -390.44703 0 468400 -390.44703 -390.44703 0.0019273452 0.00070394239 0.0026723968 0.0024056964 -390.44703 0 468476 -390.44703 -390.44703 0.0015053857 0.0001695324 0.00096463391 0.0033819909 -390.44703 0 Loop time of 0.896262 on 1 procs for 980 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445072567 -390.447025606 -390.447025606 Force two-norm initial, final = 0.341236 4.88117e-06 Force max component initial, final = 0.322436 4.07839e-06 Final line search alpha, max atom move = 1 4.07839e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67178 | 0.67178 | 0.67178 | 0.0 | 74.95 Neigh | 0.10095 | 0.10095 | 0.10095 | 0.0 | 11.26 Comm | 0.029476 | 0.029476 | 0.029476 | 0.0 | 3.29 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.12 Other | | 0.09281 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 238 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468476 -390.47191 -390.47191 -63.929411 14.242168 48.476966 -254.50737 -390.47191 0 468500 -390.47302 -390.47302 6.750429 -3.0572514 10.347619 12.960919 -390.47302 0 468600 -390.47324 -390.47324 0.039164778 -0.33648268 -0.088356043 0.54233306 -390.47324 0 468700 -390.47325 -390.47325 -0.44775741 -2.1524406 -0.046039322 0.85520768 -390.47325 0 468800 -390.47325 -390.47325 0.03604094 -0.027955297 0.2233355 -0.087257381 -390.47325 0 468900 -390.47325 -390.47325 0.0033886943 -0.027048288 0.053328654 -0.016114282 -390.47325 0 469000 -390.47325 -390.47325 0.004861371 0.15196858 -0.03412086 -0.10326361 -390.47325 0 469100 -390.47325 -390.47325 0.058107492 0.074812273 0.040737348 0.058772854 -390.47325 0 469200 -390.47325 -390.47325 -0.0010284868 0.0019701936 0.0069944149 -0.012050069 -390.47325 0 469300 -390.47325 -390.47325 0.0097902631 0.018443061 0.011983021 -0.0010552925 -390.47325 0 469391 -390.47325 -390.47325 0.0073023637 0.010491091 -0.0010980504 0.012514051 -390.47325 0 Loop time of 1.15377 on 1 procs for 915 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.471911343 -390.473247813 -390.473247813 Force two-norm initial, final = 0.324816 1.99976e-05 Force max component initial, final = 0.306731 1.50861e-05 Final line search alpha, max atom move = 1 1.50861e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93032 | 0.93032 | 0.93032 | 0.0 | 80.63 Neigh | 0.040078 | 0.040078 | 0.040078 | 0.0 | 3.47 Comm | 0.076135 | 0.076135 | 0.076135 | 0.0 | 6.60 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.08 Other | | 0.1061 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469391 -390.49509 -390.49509 -60.434291 33.763888 40.720023 -255.78678 -390.49509 0 469400 -390.49561 -390.49561 61.856473 101.45197 23.542285 60.575163 -390.49561 0 469500 -390.49597 -390.49597 -8.8709397 -12.070099 -10.668497 -3.8742241 -390.49597 0 469600 -390.49598 -390.49598 0.62899062 -0.78336711 0.93309056 1.7372484 -390.49598 0 469700 -390.49598 -390.49598 0.0018358712 0.34947979 -0.089648576 -0.2543236 -390.49598 0 469800 -390.49598 -390.49598 0.038185475 0.55554923 -0.16065454 -0.28033826 -390.49598 0 469900 -390.49598 -390.49598 0.024432849 0.10934903 -0.043092055 0.0070415763 -390.49598 0 469985 -390.49598 -390.49598 0.0022685688 0.0041293847 -0.0043084413 0.0069847631 -390.49598 0 Loop time of 0.788548 on 1 procs for 594 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495086767 -390.495981263 -390.495981263 Force two-norm initial, final = 0.322062 1.1109e-05 Force max component initial, final = 0.308204 8.41895e-06 Final line search alpha, max atom move = 1 8.41895e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61494 | 0.61494 | 0.61494 | 0.0 | 77.98 Neigh | 0.049656 | 0.049656 | 0.049656 | 0.0 | 6.30 Comm | 0.040873 | 0.040873 | 0.040873 | 0.0 | 5.18 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.08 Other | | 0.08231 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469985 -390.50919 -390.50919 -21.211501 43.791497 32.408497 -139.8345 -390.50919 0 470000 -390.50931 -390.50931 -46.457627 -51.769219 -36.389176 -51.214485 -390.50931 0 470100 -390.50936 -390.50936 -6.9720555 -7.99858 -4.4215214 -8.496065 -390.50936 0 470200 -390.50937 -390.50937 -0.426394 -1.0348567 1.2787139 -1.5230392 -390.50937 0 470300 -390.50937 -390.50937 0.0019062141 -0.048611078 0.095129774 -0.040800054 -390.50937 0 470400 -390.50937 -390.50937 -0.095174512 -0.11064889 -0.10241867 -0.072455979 -390.50937 0 470500 -390.50937 -390.50937 0.13268971 0.15129376 0.22522652 0.021548867 -390.50937 0 470600 -390.50937 -390.50937 -0.0009082436 0.0029161727 -0.0018200291 -0.0038208743 -390.50937 0 470700 -390.50937 -390.50937 -0.00016743829 2.2139374e-05 -0.00015780436 -0.00036664988 -390.50937 0 470800 -390.50937 -390.50937 -5.4434336e-05 -8.5940898e-05 -4.2407986e-05 -3.4954124e-05 -390.50937 0 470900 -390.50937 -390.50937 -2.2134107e-06 -2.5091859e-06 -1.9680346e-06 -2.1630116e-06 -390.50937 0 471000 -390.50937 -390.50937 -4.4143918e-08 3.5643202e-08 -1.64677e-08 -1.5160725e-07 -390.50937 0 471100 -390.50937 -390.50937 -2.5468166e-07 -1.8880789e-07 -2.8456164e-07 -2.9067546e-07 -390.50937 0 471177 -390.50937 -390.50937 -3.973119e-09 7.0617571e-10 -6.1248656e-09 -6.5006671e-09 -390.50937 0 Loop time of 1.52752 on 1 procs for 1192 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509190084 -390.509373156 -390.509373156 Force two-norm initial, final = 0.18236 1.09157e-11 Force max component initial, final = 0.168467 7.83334e-12 Final line search alpha, max atom move = 1 7.83334e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 83.37 Neigh | 0.018623 | 0.018623 | 0.018623 | 0.0 | 1.22 Comm | 0.058861 | 0.058861 | 0.058861 | 0.0 | 3.85 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.09 Other | | 0.1749 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471177 -390.50871 -390.50871 10.877453 9.2088047 -1.7627458 25.186301 -390.50871 0 471200 -390.50879 -390.50879 11.762187 14.459135 20.928464 -0.1010378 -390.50879 0 471300 -390.5088 -390.5088 0.64216895 0.82646015 0.12985975 0.97018696 -390.5088 0 471400 -390.5088 -390.5088 -0.027106183 -0.053883204 -0.02216198 -0.0052733662 -390.5088 0 471500 -390.5088 -390.5088 -0.053837284 -0.053409889 -0.054092775 -0.054009188 -390.5088 0 471556 -390.5088 -390.5088 -0.011117076 -0.0067545843 -0.012083364 -0.01451328 -390.5088 0 Loop time of 0.562318 on 1 procs for 379 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508712395 -390.508796472 -390.508796472 Force two-norm initial, final = 0.0442886 2.45537e-05 Force max component initial, final = 0.0303415 1.74838e-05 Final line search alpha, max atom move = 1 1.74838e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42987 | 0.42987 | 0.42987 | 0.0 | 76.45 Neigh | 0.012166 | 0.012166 | 0.012166 | 0.0 | 2.16 Comm | 0.037775 | 0.037775 | 0.037775 | 0.0 | 6.72 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.07 Other | | 0.08204 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471556 -390.49304 -390.49304 86.334838 24.8518 18.280897 215.87182 -390.49304 0 471600 -390.49389 -390.49389 -9.783877 -16.962958 -9.8733366 -2.5153361 -390.49389 0 471700 -390.49396 -390.49396 5.2258174 7.8560524 2.9184115 4.9029883 -390.49396 0 471800 -390.49396 -390.49396 -0.12074205 -0.3674416 -0.066933191 0.072148637 -390.49396 0 471900 -390.49396 -390.49396 0.052851339 0.17096091 0.024289443 -0.036696337 -390.49396 0 472000 -390.49396 -390.49396 -0.0018729962 -0.0080061352 -0.0025484663 0.004935613 -390.49396 0 472091 -390.49396 -390.49396 0.0056323959 0.0053110062 0.0057337921 0.0058523893 -390.49396 0 Loop time of 0.759736 on 1 procs for 535 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493041513 -390.493962444 -390.493962444 Force two-norm initial, final = 0.277794 1.73855e-05 Force max component initial, final = 0.260064 7.04951e-06 Final line search alpha, max atom move = 1 7.04951e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58463 | 0.58463 | 0.58463 | 0.0 | 76.95 Neigh | 0.083152 | 0.083152 | 0.083152 | 0.0 | 10.94 Comm | 0.031308 | 0.031308 | 0.031308 | 0.0 | 4.12 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.07 Other | | 0.06 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 114 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472091 -390.46652 -390.46652 111.54286 26.8193 21.702744 286.10654 -390.46652 0 472100 -390.46786 -390.46786 -33.972692 -60.438095 -17.171788 -24.308194 -390.46786 0 472200 -390.46853 -390.46853 -27.514002 -36.67661 -19.162768 -26.702628 -390.46853 0 472300 -390.46856 -390.46856 -0.59472811 -0.54770627 0.30499013 -1.5414682 -390.46856 0 472400 -390.46856 -390.46856 0.49066906 1.0811708 -0.71878941 1.1096258 -390.46856 0 472500 -390.46856 -390.46856 0.046598542 -0.075276955 0.21623533 -0.001162745 -390.46856 0 472600 -390.46856 -390.46856 -0.018509514 -0.029660562 -0.0098081792 -0.016059801 -390.46856 0 472700 -390.46856 -390.46856 -0.038241261 -0.12105697 -0.026008836 0.032342027 -390.46856 0 472800 -390.46856 -390.46856 0.002563133 0.014141306 2.5952676e-05 -0.0064778602 -390.46856 0 472811 -390.46856 -390.46856 -0.0043630189 -0.0032839967 -0.0036152571 -0.0061898031 -390.46856 0 Loop time of 0.593385 on 1 procs for 720 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466523587 -390.468557706 -390.468557706 Force two-norm initial, final = 0.37108 9.57643e-06 Force max component initial, final = 0.344729 7.45632e-06 Final line search alpha, max atom move = 1 7.45632e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43977 | 0.43977 | 0.43977 | 0.0 | 74.11 Neigh | 0.037817 | 0.037817 | 0.037817 | 0.0 | 6.37 Comm | 0.032962 | 0.032962 | 0.032962 | 0.0 | 5.55 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.11 Other | | 0.08207 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 124 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472811 -390.43483 -390.43483 139.24109 41.26845 31.755631 344.69918 -390.43483 0 472900 -390.43748 -390.43748 -7.0918506 4.9138924 -9.1413416 -17.048103 -390.43748 0 473000 -390.43754 -390.43754 -1.280471 1.7697556 -2.025988 -3.5851806 -390.43754 0 473100 -390.43756 -390.43756 0.4766066 0.23877678 0.45454087 0.73650215 -390.43756 0 473200 -390.43757 -390.43757 0.1053294 0.16079613 0.15022344 0.0049686284 -390.43757 0 473300 -390.43757 -390.43757 0.041424325 -0.006522463 0.13639432 -0.0055988817 -390.43757 0 473400 -390.43757 -390.43757 0.023166644 -0.016688023 0.021576182 0.064611773 -390.43757 0 473500 -390.43757 -390.43757 0.026215505 0.024439332 0.035156158 0.019051024 -390.43757 0 473600 -390.43757 -390.43757 0.020871852 0.047243714 0.029197437 -0.013825593 -390.43757 0 473700 -390.43757 -390.43757 0.0034931226 0.0058391519 -0.0014478734 0.0060880893 -390.43757 0 473800 -390.43757 -390.43757 0.0063855074 0.0044540567 0.013813475 0.0008889901 -390.43757 0 473818 -390.43757 -390.43757 0.0092112265 0.0067839079 0.0071988089 0.013650963 -390.43757 0 Loop time of 0.908526 on 1 procs for 1007 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434830214 -390.437565362 -390.437565362 Force two-norm initial, final = 0.448773 2.21301e-05 Force max component initial, final = 0.415429 1.64483e-05 Final line search alpha, max atom move = 1 1.64483e-05 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63247 | 0.63247 | 0.63247 | 0.0 | 69.61 Neigh | 0.15486 | 0.15486 | 0.15486 | 0.0 | 17.05 Comm | 0.040696 | 0.040696 | 0.040696 | 0.0 | 4.48 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.07939 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 280 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473818 -390.4025 -390.4025 163.06966 61.967031 37.770827 389.47113 -390.4025 0 473900 -390.4056 -390.4056 -11.550219 -50.910847 -14.432401 30.692592 -390.4056 0 474000 -390.4057 -390.4057 2.3743652 -4.6766854 2.7629591 9.036822 -390.4057 0 474100 -390.40573 -390.40573 -1.0977458 -4.2328867 -0.22267899 1.1623283 -390.40573 0 474200 -390.40573 -390.40573 -0.62387152 -0.8596773 -1.2938389 0.2819016 -390.40573 0 474300 -390.40573 -390.40573 -0.28837443 -0.35771295 -0.13013358 -0.37727675 -390.40573 0 474400 -390.40573 -390.40573 0.5445767 0.32996106 0.60569256 0.69807646 -390.40573 0 474500 -390.40573 -390.40573 0.31361263 0.43703441 0.37363522 0.13016827 -390.40573 0 474578 -390.40573 -390.40573 0.010352816 0.0063682088 0.01502237 0.0096678676 -390.40573 0 Loop time of 0.580056 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.402500387 -390.405731243 -390.405731243 Force two-norm initial, final = 0.506316 2.70547e-05 Force max component initial, final = 0.469537 1.8119e-05 Final line search alpha, max atom move = 1 1.8119e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42025 | 0.42025 | 0.42025 | 0.0 | 72.45 Neigh | 0.083641 | 0.083641 | 0.083641 | 0.0 | 14.42 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 3.80 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.13 Other | | 0.05326 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 248 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474578 -390.37371 -390.37371 163.31144 73.761492 11.766261 404.40657 -390.37371 0 474600 -390.37597 -390.37597 -155.07258 -266.43608 -133.04876 -65.732908 -390.37597 0 474700 -390.37667 -390.37667 -15.503677 -28.362132 -14.159814 -3.9890833 -390.37667 0 474800 -390.3768 -390.3768 -23.783041 -51.306813 -17.636767 -2.4055439 -390.3768 0 474900 -390.37682 -390.37682 1.0485151 1.796425 0.19244774 1.1566726 -390.37682 0 475000 -390.37682 -390.37682 0.92301672 4.6594073 -1.7266622 -0.16369491 -390.37682 0 475100 -390.37682 -390.37682 -0.047204462 -0.079537841 0.022862695 -0.084938241 -390.37682 0 475200 -390.37682 -390.37682 0.032049881 0.11264521 0.043527625 -0.060023195 -390.37682 0 475300 -390.37682 -390.37682 -0.1633686 -0.14940065 -0.3055014 -0.035203754 -390.37682 0 475400 -390.37682 -390.37682 -0.069607443 0.0031605573 0.15754623 -0.36952912 -390.37682 0 475500 -390.37682 -390.37682 0.021643103 0.045244594 0.031179045 -0.011494331 -390.37682 0 475600 -390.37682 -390.37682 -0.00086681957 -0.0015256147 0.00090750405 -0.001982348 -390.37682 0 475700 -390.37682 -390.37682 6.1512678e-05 -0.00018904773 7.3214306e-05 0.00030037146 -390.37682 0 475800 -390.37682 -390.37682 3.2532234e-05 2.5197956e-05 4.7187798e-05 2.5210948e-05 -390.37682 0 475900 -390.37682 -390.37682 3.3086964e-06 4.0051634e-06 4.5400909e-06 1.3808348e-06 -390.37682 0 476000 -390.37682 -390.37682 -1.858362e-07 -2.4319849e-07 -1.9738881e-07 -1.1692131e-07 -390.37682 0 476089 -390.37682 -390.37682 3.1045048e-09 8.4709964e-11 2.7902348e-09 6.4385698e-09 -390.37682 0 Loop time of 1.88161 on 1 procs for 1511 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373707321 -390.376823763 -390.376823763 Force two-norm initial, final = 0.520982 9.84547e-12 Force max component initial, final = 0.487707 7.76338e-12 Final line search alpha, max atom move = 1 7.76338e-12 Iterations, force evaluations = 1511 3022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4979 | 1.4979 | 1.4979 | 0.0 | 79.61 Neigh | 0.12481 | 0.12481 | 0.12481 | 0.0 | 6.63 Comm | 0.045016 | 0.045016 | 0.045016 | 0.0 | 2.39 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.10 Other | | 0.2118 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 246 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476089 -390.35214 -390.35214 157.65272 101.00956 -7.9690199 379.91762 -390.35214 0 476100 -390.35388 -390.35388 -34.244993 15.128579 -33.174798 -84.688761 -390.35388 0 476200 -390.35469 -390.35469 -12.127042 -23.040949 -20.247352 6.9071754 -390.35469 0 476300 -390.35476 -390.35476 -18.65522 -6.2212322 -21.309959 -28.434469 -390.35476 0 476400 -390.3548 -390.3548 -4.7635122 -11.00377 -3.3865292 0.099762875 -390.3548 0 476500 -390.35482 -390.35482 1.4555562 -1.4424406 1.8355095 3.9735996 -390.35482 0 476600 -390.35482 -390.35482 1.5752446 2.2621052 1.378566 1.0850626 -390.35482 0 476700 -390.35482 -390.35482 0.056394454 0.11217405 0.032822326 0.024186989 -390.35482 0 476800 -390.35482 -390.35482 0.022967031 -0.023630829 0.01296354 0.079568383 -390.35482 0 476900 -390.35482 -390.35482 0.025614925 -0.012325675 0.034740004 0.054430447 -390.35482 0 477000 -390.35482 -390.35482 0.001806146 -0.0013339563 -0.0020426388 0.008795033 -390.35482 0 477100 -390.35482 -390.35482 0.016993757 0.016998329 0.031915099 0.0020678421 -390.35482 0 477200 -390.35482 -390.35482 0.0022677778 0.0019748133 0.0088117567 -0.0039832366 -390.35482 0 477295 -390.35482 -390.35482 -0.00030015286 0.00021087302 -0.0011280284 1.6696783e-05 -390.35482 0 Loop time of 1.32876 on 1 procs for 1206 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352137341 -390.354823728 -390.354823728 Force two-norm initial, final = 0.495833 1.44862e-06 Force max component initial, final = 0.458376 1.36185e-06 Final line search alpha, max atom move = 1 1.36185e-06 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98029 | 0.98029 | 0.98029 | 0.0 | 73.77 Neigh | 0.18181 | 0.18181 | 0.18181 | 0.0 | 13.68 Comm | 0.040895 | 0.040895 | 0.040895 | 0.0 | 3.08 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.11 Other | | 0.1241 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 301 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477295 -390.33739 -390.33739 68.734142 20.201919 -45.038449 231.03896 -390.33739 0 477300 -390.33809 -390.33809 -252.62953 -221.83074 -513.06016 -22.997681 -390.33809 0 477400 -390.33856 -390.33856 24.71599 32.994425 28.276236 12.877307 -390.33856 0 477500 -390.33858 -390.33858 3.4824406 -3.4891972 4.5162033 9.4203157 -390.33858 0 477600 -390.33858 -390.33858 -0.61812841 0.2707709 -0.87918573 -1.2459704 -390.33858 0 477700 -390.33858 -390.33858 -0.032524664 -0.051691022 -0.047567934 0.0016849659 -390.33858 0 477800 -390.33858 -390.33858 -0.029169916 0.013725916 -0.058149124 -0.043086541 -390.33858 0 477900 -390.33858 -390.33858 0.025897391 0.18948566 -0.011326649 -0.10046684 -390.33858 0 478000 -390.33858 -390.33858 -0.05332709 -0.060173977 -0.063312398 -0.036494896 -390.33858 0 478100 -390.33858 -390.33858 0.0013648707 0.0019541626 -0.00039383063 0.0025342801 -390.33858 0 478200 -390.33858 -390.33858 0.0017018245 0.0077244194 0.0036559194 -0.0062748654 -390.33858 0 478300 -390.33858 -390.33858 0.0077224243 0.011590538 0.0063071401 0.005269595 -390.33858 0 478400 -390.33858 -390.33858 0.0032002572 0.0066570487 0.0041619954 -0.0012182724 -390.33858 0 478477 -390.33858 -390.33858 -0.00013277304 0.00020508135 -0.00070694924 0.00010354876 -390.33858 0 Loop time of 1.28833 on 1 procs for 1182 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337386218 -390.338584422 -390.338584422 Force two-norm initial, final = 0.305309 1.35411e-06 Force max component initial, final = 0.278858 8.53514e-07 Final line search alpha, max atom move = 1 8.53514e-07 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 78.74 Neigh | 0.071097 | 0.071097 | 0.071097 | 0.0 | 5.52 Comm | 0.046683 | 0.046683 | 0.046683 | 0.0 | 3.62 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.02 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.10 Other | | 0.1545 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 168 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478477 -390.32407 -390.32407 68.153061 38.46744 -39.649229 205.64097 -390.32407 0 478500 -390.32485 -390.32485 49.647222 34.483946 59.139022 55.318697 -390.32485 0 478600 -390.3249 -390.3249 7.608956 -23.867015 16.79469 29.899193 -390.3249 0 478700 -390.32492 -390.32492 -4.0649951 -3.7053591 -4.6354208 -3.8542056 -390.32492 0 478800 -390.32492 -390.32492 0.56435106 0.62595235 1.0278033 0.039297541 -390.32492 0 478900 -390.32492 -390.32492 -0.01403014 0.27250229 -0.30414806 -0.010444653 -390.32492 0 479000 -390.32492 -390.32492 -0.16085643 -0.19016451 -0.073733936 -0.21867085 -390.32492 0 479100 -390.32492 -390.32492 -0.017711627 -0.0015700176 -0.033839554 -0.01772531 -390.32492 0 479200 -390.32492 -390.32492 0.00016617223 -1.5427412e-05 6.6462997e-05 0.00044748109 -390.32492 0 479300 -390.32492 -390.32492 0.0010537995 0.0011485452 -7.7825257e-05 0.0020906785 -390.32492 0 479372 -390.32492 -390.32492 0.00096729317 0.0011346992 0.0012735715 0.00049360883 -390.32492 0 Loop time of 0.994034 on 1 procs for 895 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324073995 -390.32492447 -390.32492447 Force two-norm initial, final = 0.273686 2.18285e-06 Force max component initial, final = 0.248245 1.53779e-06 Final line search alpha, max atom move = 1 1.53779e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80988 | 0.80988 | 0.80988 | 0.0 | 81.47 Neigh | 0.058012 | 0.058012 | 0.058012 | 0.0 | 5.84 Comm | 0.027561 | 0.027561 | 0.027561 | 0.0 | 2.77 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.11 Other | | 0.0973 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479372 -390.31374 -390.31374 72.007243 69.819576 -31.942371 178.14452 -390.31374 0 479400 -390.31428 -390.31428 -53.103268 -63.733726 -92.264202 -3.3118753 -390.31428 0 479500 -390.31436 -390.31436 6.547397 25.789591 -11.612364 5.4649633 -390.31436 0 479600 -390.31436 -390.31436 -1.5069214 -0.1224933 -3.1667706 -1.2315003 -390.31436 0 479700 -390.31436 -390.31436 -1.2760814 -0.65900075 -2.1308887 -1.0383547 -390.31436 0 479800 -390.31437 -390.31437 -0.54746578 -0.7918564 -0.12843051 -0.72211043 -390.31437 0 479900 -390.31437 -390.31437 -0.25622305 -0.059176201 -0.50345389 -0.20603905 -390.31437 0 480000 -390.31437 -390.31437 -0.0062508827 -0.30548525 0.29058236 -0.0038497581 -390.31437 0 480100 -390.31437 -390.31437 0.0054121376 0.33120171 -0.31964751 0.0046822183 -390.31437 0 480200 -390.31437 -390.31437 -0.028490198 -0.060209133 0.021126329 -0.046387789 -390.31437 0 480300 -390.31437 -390.31437 -0.0063833861 -0.0080072076 -0.0097259178 -0.0014170329 -390.31437 0 480400 -390.31437 -390.31437 0.0031783231 0.0044703769 0.0091508135 -0.0040862211 -390.31437 0 480440 -390.31437 -390.31437 0.038893424 0.016157156 0.059520591 0.041002526 -390.31437 0 Loop time of 1.24238 on 1 procs for 1068 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313735906 -390.314366216 -390.314366216 Force two-norm initial, final = 0.247312 8.96701e-05 Force max component initial, final = 0.215082 7.18776e-05 Final line search alpha, max atom move = 1 7.18776e-05 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 81.97 Neigh | 0.016354 | 0.016354 | 0.016354 | 0.0 | 1.32 Comm | 0.057459 | 0.057459 | 0.057459 | 0.0 | 4.62 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.09 Other | | 0.1489 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480440 -390.30707 -390.30707 78.009787 115.98301 -24.468766 142.51511 -390.30707 0 480500 -390.30743 -390.30743 -16.143366 -12.537414 -25.384872 -10.507812 -390.30743 0 480600 -390.30746 -390.30746 -3.0705656 -6.5039783 2.6762902 -5.3840088 -390.30746 0 480700 -390.30746 -390.30746 7.0750168 6.4801461 9.590594 5.1543103 -390.30746 0 480800 -390.30747 -390.30747 4.444504 2.7699484 4.5461262 6.0174373 -390.30747 0 480900 -390.30747 -390.30747 -0.021018596 -0.12376867 -0.14714025 0.20785312 -390.30747 0 481000 -390.30747 -390.30747 0.10780172 0.088171877 0.23466691 0.0005663925 -390.30747 0 481100 -390.30747 -390.30747 -0.02196933 -0.053444722 0.027310871 -0.03977414 -390.30747 0 481200 -390.30747 -390.30747 -0.10038079 -0.1376377 -0.10378853 -0.059716124 -390.30747 0 481300 -390.30747 -390.30747 -0.0053053703 -0.01070134 -0.00064575254 -0.0045690178 -390.30747 0 481400 -390.30747 -390.30747 -0.0054096149 0.014515448 0.0062710146 -0.037015307 -390.30747 0 481500 -390.30747 -390.30747 0.00044189203 0.00010384416 -0.00044954897 0.0016713809 -390.30747 0 481600 -390.30747 -390.30747 0.00020405795 0.00034359074 0.00026795584 6.2727456e-07 -390.30747 0 481700 -390.30747 -390.30747 3.4765188e-05 1.1367882e-05 4.7597677e-05 4.5330004e-05 -390.30747 0 481710 -390.30747 -390.30747 1.8445429e-05 1.1134334e-05 1.8945701e-05 2.525625e-05 -390.30747 0 Loop time of 1.72451 on 1 procs for 1270 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307069595 -390.307469019 -390.307469019 Force two-norm initial, final = 0.23213 4.07004e-08 Force max component initial, final = 0.172088 3.04972e-08 Final line search alpha, max atom move = 1 3.04972e-08 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3935 | 1.3935 | 1.3935 | 0.0 | 80.80 Neigh | 0.054268 | 0.054268 | 0.054268 | 0.0 | 3.15 Comm | 0.062021 | 0.062021 | 0.062021 | 0.0 | 3.60 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.08 Other | | 0.2132 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 112 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481710 -390.30474 -390.30474 86.190349 167.16003 -16.213332 107.62435 -390.30474 0 481800 -390.30496 -390.30496 -2.0289877 -3.7638287 1.8395171 -4.1626514 -390.30496 0 481900 -390.30497 -390.30497 -1.0781416 -1.2801196 -0.76166367 -1.1926415 -390.30497 0 482000 -390.30497 -390.30497 -0.79719355 -0.96505797 -0.64213437 -0.7843883 -390.30497 0 482100 -390.30497 -390.30497 1.5123745 1.2081732 2.1621766 1.1667737 -390.30497 0 482189 -390.30497 -390.30497 1.0686357 0.95817853 1.5478933 0.69983511 -390.30497 0 Loop time of 0.401717 on 1 procs for 479 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304741818 -390.30497408 -390.30497408 Force two-norm initial, final = 0.244968 0.00241436 Force max component initial, final = 0.201872 0.00186969 Final line search alpha, max atom move = 1 0.00186969 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3135 | 0.3135 | 0.3135 | 0.0 | 78.04 Neigh | 0.031424 | 0.031424 | 0.031424 | 0.0 | 7.82 Comm | 0.01433 | 0.01433 | 0.01433 | 0.0 | 3.57 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.13 Other | | 0.04186 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482189 -390.30459 -390.30459 6.7652682 2.814778 -10.509867 27.990894 -390.30459 0 482200 -390.3046 -390.3046 -11.253513 -4.3596354 -28.960089 -0.44081452 -390.3046 0 482300 -390.3046 -390.3046 -1.7182128 -1.57246 -2.2249349 -1.3572436 -390.3046 0 482400 -390.3046 -390.3046 -0.61281139 -0.52409214 -0.87517545 -0.43916659 -390.3046 0 482500 -390.3046 -390.3046 0.26564914 0.23748363 0.35050296 0.20896083 -390.3046 0 482600 -390.3046 -390.3046 0.13480956 -0.031985642 0.3482965 0.088117829 -390.3046 0 482693 -390.3046 -390.3046 0.0081338401 -0.0032425914 0.014487787 0.013156325 -390.3046 0 Loop time of 0.719443 on 1 procs for 504 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304587301 -390.30460311 -390.30460311 Force two-norm initial, final = 0.0384419 2.76215e-05 Force max component initial, final = 0.0338075 1.74988e-05 Final line search alpha, max atom move = 1 1.74988e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58912 | 0.58912 | 0.58912 | 0.0 | 81.89 Neigh | 0.006119 | 0.006119 | 0.006119 | 0.0 | 0.85 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 1.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.08 Other | | 0.1109 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482693 -390.30412 -390.30412 -6.5435394 11.925315 -7.4044192 -24.151514 -390.30412 0 482700 -390.30412 -390.30412 -16.310299 -22.783651 -20.193137 -5.9541103 -390.30412 0 482800 -390.30413 -390.30413 2.4443557 1.2397481 5.265611 0.82770795 -390.30413 0 482900 -390.30413 -390.30413 -0.041681301 0.12959059 0.067623103 -0.3222576 -390.30413 0 483000 -390.30413 -390.30413 0.028150958 0.028290461 0.035305134 0.020857279 -390.30413 0 483100 -390.30413 -390.30413 -0.029427716 -0.043579525 -0.050494102 0.0057904802 -390.30413 0 483196 -390.30413 -390.30413 -7.65622e-05 -2.7230342e-05 -0.00012945504 -7.3001217e-05 -390.30413 0 Loop time of 0.621548 on 1 procs for 503 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304118761 -390.304127589 -390.304127589 Force two-norm initial, final = 0.034879 1.23735e-06 Force max component initial, final = 0.0291707 2.71346e-07 Final line search alpha, max atom move = 1 2.71346e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53688 | 0.53688 | 0.53688 | 0.0 | 86.38 Neigh | 0.02079 | 0.02079 | 0.02079 | 0.0 | 3.34 Comm | 0.011976 | 0.011976 | 0.011976 | 0.0 | 1.93 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.09 Other | | 0.05123 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483196 -390.30482 -390.30482 -69.324633 -113.33481 -2.0405119 -92.598581 -390.30482 0 483200 -390.30483 -390.30483 38.52286 15.452436 86.704063 13.41208 -390.30483 0 483300 -390.30497 -390.30497 1.2139381 -2.4268823 8.1670204 -2.0983238 -390.30497 0 483400 -390.30498 -390.30498 -1.6337974 -2.9748105 1.0792685 -3.00585 -390.30498 0 483500 -390.30498 -390.30498 0.81025956 2.3364111 -2.0748897 2.1692573 -390.30498 0 483600 -390.30498 -390.30498 2.8719022 1.8806107 5.3427087 1.3923873 -390.30498 0 483700 -390.30498 -390.30498 -1.336653 -2.9225074 -1.3221804 0.23472881 -390.30498 0 483800 -390.30498 -390.30498 -0.021052398 0.010548593 -0.0071882886 -0.066517497 -390.30498 0 483900 -390.30498 -390.30498 0.00040609791 0.032793987 0.0061133884 -0.037689082 -390.30498 0 484000 -390.30498 -390.30498 -0.0068131805 -0.002667293 -0.018350092 0.00057784307 -390.30498 0 484051 -390.30498 -390.30498 0.0057124014 0.007569552 0.0056471989 0.0039204532 -390.30498 0 Loop time of 0.680905 on 1 procs for 855 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304821433 -390.304984283 -390.304984283 Force two-norm initial, final = 0.180496 1.39652e-05 Force max component initial, final = 0.136887 9.14247e-06 Final line search alpha, max atom move = 1 9.14247e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58689 | 0.58689 | 0.58689 | 0.0 | 86.19 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 2.62 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 2.72 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.12 Other | | 0.05668 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 53 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484051 -390.30997 -390.30997 -82.369904 -113.54255 2.8713677 -136.43853 -390.30997 0 484100 -390.3103 -390.3103 26.188416 18.273176 43.239196 17.052877 -390.3103 0 484200 -390.31033 -390.31033 -11.77579 -16.847913 -6.3505396 -12.128917 -390.31033 0 484300 -390.31034 -390.31034 0.69607828 -1.3473161 4.1556727 -0.72012181 -390.31034 0 484400 -390.31034 -390.31034 3.2045831 7.0476392 -2.6029628 5.169073 -390.31034 0 484500 -390.31034 -390.31034 1.535695 1.99666 1.1105373 1.4998876 -390.31034 0 484600 -390.31034 -390.31034 -0.032508027 -0.029644508 -0.049760552 -0.018119022 -390.31034 0 484700 -390.31034 -390.31034 0.16742903 0.1487704 0.044464554 0.30905213 -390.31034 0 484800 -390.31034 -390.31034 -0.023580844 0.00029967045 -0.024571082 -0.046471122 -390.31034 0 484900 -390.31034 -390.31034 -0.012837443 -0.018015912 -0.022155164 0.0016587465 -390.31034 0 485000 -390.31034 -390.31034 -0.0041740374 -0.0022591119 -0.0012482137 -0.0090147866 -390.31034 0 485100 -390.31034 -390.31034 -0.0021390573 -0.004918907 0.00068590222 -0.0021841672 -390.31034 0 485200 -390.31034 -390.31034 -0.0025539034 -0.0022033667 -0.00093208777 -0.0045262556 -390.31034 0 485237 -390.31034 -390.31034 0.00017904088 -0.00015881732 0.00039672 0.00029921997 -390.31034 0 Loop time of 1.07043 on 1 procs for 1186 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309969162 -390.310341352 -390.310341352 Force two-norm initial, final = 0.221702 1.14328e-06 Force max component initial, final = 0.164774 4.79019e-07 Final line search alpha, max atom move = 1 4.79019e-07 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9026 | 0.9026 | 0.9026 | 0.0 | 84.32 Neigh | 0.016049 | 0.016049 | 0.016049 | 0.0 | 1.50 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 2.37 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.10 Other | | 0.1251 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485237 -390.31909 -390.31909 -72.211541 -67.890598 11.025669 -159.76969 -390.31909 0 485300 -390.31961 -390.31961 -6.8531246 -11.905823 -2.8611758 -5.7923749 -390.31961 0 485400 -390.31964 -390.31964 0.50121862 -1.7052853 3.2993001 -0.090358952 -390.31964 0 485500 -390.31965 -390.31965 -0.88192381 0.60164848 -2.8955347 -0.35188524 -390.31965 0 485600 -390.31965 -390.31965 0.77579835 1.9155258 -0.58027042 0.9921397 -390.31965 0 485700 -390.31965 -390.31965 -0.11570711 0.38950883 -0.83925355 0.1026234 -390.31965 0 485800 -390.31965 -390.31965 -0.067565462 0.2125049 -0.4090518 -0.0061494832 -390.31965 0 485900 -390.31965 -390.31965 -0.010825845 -0.015457172 0.10351778 -0.12053814 -390.31965 0 486000 -390.31965 -390.31965 0.0097909541 -0.028960988 0.030276307 0.028057543 -390.31965 0 486100 -390.31965 -390.31965 -0.00054287003 -0.00013486858 -0.0020674256 0.00057368403 -390.31965 0 486200 -390.31965 -390.31965 -0.0025739355 -0.0018969634 -0.0037851081 -0.002039735 -390.31965 0 486300 -390.31965 -390.31965 0.00024096802 0.00025553077 0.00025915378 0.00020821951 -390.31965 0 486400 -390.31965 -390.31965 4.9561247e-06 8.5504936e-06 1.1201059e-06 5.1977745e-06 -390.31965 0 486500 -390.31965 -390.31965 5.3981183e-07 6.0503672e-07 7.0234736e-07 3.120514e-07 -390.31965 0 486520 -390.31965 -390.31965 -7.0906668e-09 2.5401401e-09 -1.7205971e-08 -6.6061691e-09 -390.31965 0 Loop time of 1.42698 on 1 procs for 1283 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319087786 -390.319654694 -390.319654694 Force two-norm initial, final = 0.221483 3.05956e-11 Force max component initial, final = 0.192925 2.07723e-11 Final line search alpha, max atom move = 1 2.07723e-11 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1825 | 1.1825 | 1.1825 | 0.0 | 82.87 Neigh | 0.0050795 | 0.0050795 | 0.0050795 | 0.0 | 0.36 Comm | 0.076764 | 0.076764 | 0.076764 | 0.0 | 5.38 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.09 Other | | 0.161 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486520 -390.33162 -390.33162 -59.476994 -26.529456 20.572336 -172.47386 -390.33162 0 486600 -390.33235 -390.33235 48.98123 73.997038 34.795419 38.151232 -390.33235 0 486700 -390.33237 -390.33237 0.14422663 -3.4050143 3.0811445 0.75654971 -390.33237 0 486800 -390.33237 -390.33237 0.53266768 2.0206906 -0.77702008 0.35433252 -390.33237 0 486900 -390.33237 -390.33237 -0.15451768 -0.13309137 -0.17762301 -0.15283865 -390.33237 0 487000 -390.33237 -390.33237 0.011200259 0.057878536 0.096486067 -0.12076383 -390.33237 0 487100 -390.33237 -390.33237 -0.059045657 -0.16121321 -0.061586278 0.045662512 -390.33237 0 487200 -390.33237 -390.33237 0.028258784 0.011704482 0.061555864 0.011516007 -390.33237 0 487300 -390.33237 -390.33237 0.022936643 0.021854599 0.01816069 0.028794639 -390.33237 0 487400 -390.33237 -390.33237 0.014087604 0.020505842 0.02283749 -0.0010805185 -390.33237 0 487500 -390.33237 -390.33237 0.0043037009 0.0020884002 0.0026555358 0.0081671667 -390.33237 0 487600 -390.33237 -390.33237 0.0013306648 0.0023973085 0.00065967138 0.00093501442 -390.33237 0 487700 -390.33237 -390.33237 0.00068953221 0.00147521 0.00050012589 9.3260734e-05 -390.33237 0 487716 -390.33237 -390.33237 9.5904939e-05 8.5006453e-05 0.00018161557 2.1092792e-05 -390.33237 0 Loop time of 0.839887 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331624172 -390.332371861 -390.332371861 Force two-norm initial, final = 0.227221 4.73354e-07 Force max component initial, final = 0.208235 2.19228e-07 Final line search alpha, max atom move = 1 2.19228e-07 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70407 | 0.70407 | 0.70407 | 0.0 | 83.83 Neigh | 0.015124 | 0.015124 | 0.015124 | 0.0 | 1.80 Comm | 0.028241 | 0.028241 | 0.028241 | 0.0 | 3.36 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.03 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.14 Other | | 0.09104 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487716 -390.347 -390.347 -51.817691 5.6341045 27.678577 -188.76575 -390.347 0 487800 -390.34797 -390.34797 -7.2143915 13.180494 -23.853605 -10.970064 -390.34797 0 487900 -390.348 -390.348 -0.96583544 0.47125419 -2.5646192 -0.80414127 -390.348 0 488000 -390.34801 -390.34801 -1.6293687 0.73769958 -5.8288606 0.20305482 -390.34801 0 488100 -390.34801 -390.34801 0.99041409 1.2466748 0.93995636 0.78461109 -390.34801 0 488200 -390.34801 -390.34801 -0.06685193 -0.11022493 -0.10800532 0.017674461 -390.34801 0 488279 -390.34801 -390.34801 -0.036678259 -0.033454965 -0.023412848 -0.053166965 -390.34801 0 Loop time of 0.798938 on 1 procs for 563 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346997657 -390.348011302 -390.348011302 Force two-norm initial, final = 0.248665 9.03496e-05 Force max component initial, final = 0.227873 6.41875e-05 Final line search alpha, max atom move = 1 6.41875e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64766 | 0.64766 | 0.64766 | 0.0 | 81.07 Neigh | 0.06164 | 0.06164 | 0.06164 | 0.0 | 7.72 Comm | 0.031878 | 0.031878 | 0.031878 | 0.0 | 3.99 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.08 Other | | 0.05702 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488279 -390.36632 -390.36632 -97.309137 -73.907951 8.8471941 -226.86665 -390.36632 0 488300 -390.36757 -390.36757 -46.666965 -164.2496 -5.3764574 29.625159 -390.36757 0 488400 -390.36792 -390.36792 -12.293601 -2.7521607 -38.723328 4.5946868 -390.36792 0 488500 -390.36796 -390.36796 1.8705212 6.7985705 0.57925592 -1.7662628 -390.36796 0 488600 -390.36797 -390.36797 1.0751079 1.5088942 0.99795766 0.71847198 -390.36797 0 488700 -390.36797 -390.36797 1.1726347 -0.45556915 1.5856167 2.3878564 -390.36797 0 488800 -390.36797 -390.36797 0.81010977 0.55702731 1.23544 0.63786198 -390.36797 0 488900 -390.36797 -390.36797 0.038275983 0.23292246 -0.0739301 -0.044164407 -390.36797 0 489000 -390.36797 -390.36797 0.084193227 0.10831432 0.093917082 0.050348276 -390.36797 0 489100 -390.36797 -390.36797 0.0016054568 -0.012604314 0.008571552 0.0088491326 -390.36797 0 489200 -390.36797 -390.36797 0.00118324 0.0013759469 -0.0011381382 0.0033119113 -390.36797 0 489300 -390.36797 -390.36797 2.5690343e-05 -6.5696316e-06 4.5855279e-05 3.7785382e-05 -390.36797 0 489400 -390.36797 -390.36797 -2.5750165e-07 1.6525207e-06 -4.9110225e-06 2.4859968e-06 -390.36797 0 489500 -390.36797 -390.36797 1.3061224e-08 3.8720335e-08 1.7608952e-08 -1.7145617e-08 -390.36797 0 489574 -390.36797 -390.36797 -1.6268568e-09 -1.5288581e-09 -1.359098e-09 -1.9926142e-09 -390.36797 0 Loop time of 1.66861 on 1 procs for 1295 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366315198 -390.367967834 -390.367967834 Force two-norm initial, final = 0.309706 4.28024e-12 Force max component initial, final = 0.273822 2.40515e-12 Final line search alpha, max atom move = 1 2.40515e-12 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 83.70 Neigh | 0.053367 | 0.053367 | 0.053367 | 0.0 | 3.20 Comm | 0.03413 | 0.03413 | 0.03413 | 0.0 | 2.05 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.09 Other | | 0.1828 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489574 -390.39187 -390.39187 -105.59798 -62.458445 -18.580415 -235.75507 -390.39187 0 489600 -390.39342 -390.39342 4.4491499 5.5115723 16.899439 -9.0635611 -390.39342 0 489700 -390.39356 -390.39356 3.8046067 -3.049469 5.6121986 8.8510905 -390.39356 0 489800 -390.39361 -390.39361 6.4848039 9.2666072 5.7930433 4.3947611 -390.39361 0 489900 -390.39361 -390.39361 -0.35277124 -0.36519198 -0.25066845 -0.44245328 -390.39361 0 490000 -390.39361 -390.39361 -0.031128504 0.015084699 -0.22050308 0.11203286 -390.39361 0 490100 -390.39361 -390.39361 0.94221974 0.39103456 1.1072333 1.3283913 -390.39361 0 490200 -390.39361 -390.39361 0.01462557 0.026879878 -0.10745849 0.12445532 -390.39361 0 490300 -390.39361 -390.39361 0.032418701 -0.033588997 0.12039873 0.010446374 -390.39361 0 490400 -390.39361 -390.39361 -0.017766365 -0.027298376 -0.012377223 -0.013623497 -390.39361 0 490500 -390.39361 -390.39361 -0.0048426121 -0.0086885572 0.0085510662 -0.014390345 -390.39361 0 490600 -390.39361 -390.39361 -0.013463457 -0.0079597588 -0.01323819 -0.019192421 -390.39361 0 490700 -390.39361 -390.39361 -0.0011228925 -0.0029779031 0.0007312867 -0.001122061 -390.39361 0 490751 -390.39361 -390.39361 0.00031213307 0.0005598661 0.00059795689 -0.00022142379 -390.39361 0 Loop time of 0.879213 on 1 procs for 1177 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391870319 -390.393610001 -390.393610001 Force two-norm initial, final = 0.319811 1.02688e-06 Force max component initial, final = 0.284476 7.21265e-07 Final line search alpha, max atom move = 1 7.21265e-07 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70079 | 0.70079 | 0.70079 | 0.0 | 79.71 Neigh | 0.052923 | 0.052923 | 0.052923 | 0.0 | 6.02 Comm | 0.031287 | 0.031287 | 0.031287 | 0.0 | 3.56 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.14 Other | | 0.09274 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490751 -390.42123 -390.42123 -230.62117 -119.70565 -52.412595 -519.74527 -390.42123 0 490800 -390.42503 -390.42503 34.35564 76.188356 74.755743 -47.877179 -390.42503 0 490900 -390.42546 -390.42546 -6.1663007 1.4262682 -11.805169 -8.1200013 -390.42546 0 491000 -390.42547 -390.42547 -0.61698514 -0.43924873 0.026432302 -1.438139 -390.42547 0 491100 -390.42547 -390.42547 -0.16414024 0.044932552 -0.18754576 -0.34980751 -390.42547 0 491200 -390.42547 -390.42547 0.0049949195 0.090493404 -0.018123683 -0.057384962 -390.42547 0 491300 -390.42547 -390.42547 0.99997837 0.94273031 0.62416699 1.4330378 -390.42547 0 491400 -390.42547 -390.42547 0.022092335 0.017283459 0.027937458 0.021056087 -390.42547 0 491500 -390.42547 -390.42547 -0.0012889272 0.0067626246 0.0054862403 -0.016115646 -390.42547 0 491519 -390.42547 -390.42547 -0.0065617729 -0.0078449354 -0.0089703523 -0.0028700311 -390.42547 0 Loop time of 0.859473 on 1 procs for 768 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42122845 -390.425472729 -390.425472729 Force two-norm initial, final = 0.664551 1.58606e-05 Force max component initial, final = 0.626994 1.08124e-05 Final line search alpha, max atom move = 1 1.08124e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66854 | 0.66854 | 0.66854 | 0.0 | 77.78 Neigh | 0.066409 | 0.066409 | 0.066409 | 0.0 | 7.73 Comm | 0.033141 | 0.033141 | 0.033141 | 0.0 | 3.86 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.09 Other | | 0.09044 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491519 -390.45834 -390.45834 -209.4388 -82.66939 -46.88829 -498.75873 -390.45834 0 491600 -390.46177 -390.46177 -15.91262 -10.632063 5.9302765 -43.036074 -390.46177 0 491700 -390.46188 -390.46188 -3.5411623 -1.2820878 -7.5115767 -1.8298225 -390.46188 0 491800 -390.46188 -390.46188 1.409373 -0.12523651 3.3881071 0.96524835 -390.46188 0 491900 -390.46188 -390.46188 -0.086598297 -0.62044121 0.3552881 0.0053582197 -390.46188 0 492000 -390.46188 -390.46188 0.077696005 0.011724214 0.072502874 0.14886093 -390.46188 0 492100 -390.46188 -390.46188 -0.048338673 -0.087325082 -0.022174891 -0.035516046 -390.46188 0 492200 -390.46188 -390.46188 0.037165517 0.010807483 0.088282745 0.012406322 -390.46188 0 492300 -390.46188 -390.46188 -0.013107658 -0.018764203 -0.0056741294 -0.01488464 -390.46188 0 492400 -390.46188 -390.46188 -0.00065482055 0.00094743203 -0.0036061411 0.00069424739 -390.46188 0 492500 -390.46188 -390.46188 0.00010063201 6.4102107e-05 0.00014381488 9.3979057e-05 -390.46188 0 492600 -390.46188 -390.46188 -4.2130451e-07 -1.6527735e-05 -1.7385593e-05 3.2649414e-05 -390.46188 0 492700 -390.46188 -390.46188 -1.453287e-07 -1.131798e-07 -1.5289624e-07 -1.6991005e-07 -390.46188 0 492758 -390.46188 -390.46188 -1.0648653e-08 -1.0661487e-08 -8.5774259e-09 -1.2707047e-08 -390.46188 0 Loop time of 1.00753 on 1 procs for 1239 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458336868 -390.461883938 -390.461883938 Force two-norm initial, final = 0.630517 2.44054e-11 Force max component initial, final = 0.60136 1.53263e-11 Final line search alpha, max atom move = 1 1.53263e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84516 | 0.84516 | 0.84516 | 0.0 | 83.88 Neigh | 0.037927 | 0.037927 | 0.037927 | 0.0 | 3.76 Comm | 0.030518 | 0.030518 | 0.030518 | 0.0 | 3.03 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.15 Other | | 0.09215 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492758 -390.49378 -390.49378 -201.58109 -73.076109 -33.551585 -498.11558 -390.49378 0 492800 -390.49689 -390.49689 -2.9458746 -0.16602223 -5.1240713 -3.5475302 -390.49689 0 492900 -390.49709 -390.49709 14.500344 14.685386 9.7213118 19.094335 -390.49709 0 493000 -390.4971 -390.4971 1.4669727 2.8463421 1.067725 0.48685119 -390.4971 0 493100 -390.4971 -390.4971 0.79683108 0.14964964 1.958805 0.28203866 -390.4971 0 493200 -390.4971 -390.4971 -0.20410006 -0.48708292 -0.097794717 -0.027422545 -390.4971 0 493300 -390.4971 -390.4971 0.014867064 0.01014482 0.021260774 0.013195598 -390.4971 0 493400 -390.4971 -390.4971 0.0030077871 0.0035349556 0.0011869509 0.0043014547 -390.4971 0 493500 -390.4971 -390.4971 -0.0035554481 -0.0045165442 -0.0025282183 -0.0036215819 -390.4971 0 493600 -390.4971 -390.4971 1.3652956e-05 0.00013761827 1.1251841e-05 -0.00010791124 -390.4971 0 493700 -390.4971 -390.4971 -1.8646699e-08 1.1668015e-06 -1.5912048e-07 -1.0636212e-06 -390.4971 0 493751 -390.4971 -390.4971 -2.1395198e-08 2.0420514e-08 1.9932737e-08 -1.0453885e-07 -390.4971 0 Loop time of 1.38271 on 1 procs for 993 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493775786 -390.4970993 -390.4970993 Force two-norm initial, final = 0.624494 2.24673e-10 Force max component initial, final = 0.600365 1.26041e-10 Final line search alpha, max atom move = 1 1.26041e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 75.73 Neigh | 0.07659 | 0.07659 | 0.07659 | 0.0 | 5.54 Comm | 0.024163 | 0.024163 | 0.024163 | 0.0 | 1.75 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.07 Other | | 0.2337 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 113 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493751 -390.52259 -390.52259 -151.55236 -54.077724 -16.629864 -383.94948 -390.52259 0 493800 -390.52429 -390.52429 8.1296139 10.122651 29.913943 -15.647752 -390.52429 0 493900 -390.52449 -390.52449 4.439601 7.550176 4.0597651 1.708862 -390.52449 0 494000 -390.52449 -390.52449 0.80766975 0.97566176 0.4656776 0.9816699 -390.52449 0 494100 -390.52449 -390.52449 -0.5894238 -0.4076341 -0.21799385 -1.1426435 -390.52449 0 494200 -390.52449 -390.52449 -0.060018658 -0.1322762 -0.14079883 0.093019061 -390.52449 0 494300 -390.52449 -390.52449 -0.0317767 -0.0078629575 -0.062386279 -0.025080864 -390.52449 0 494400 -390.52449 -390.52449 -0.0074161939 -0.0043258815 -0.0022421403 -0.01568056 -390.52449 0 494477 -390.52449 -390.52449 0.021459951 0.024107953 0.027841769 0.01243013 -390.52449 0 Loop time of 0.886246 on 1 procs for 726 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522592662 -390.524488867 -390.524488867 Force two-norm initial, final = 0.480266 4.6853e-05 Force max component initial, final = 0.462605 3.35327e-05 Final line search alpha, max atom move = 1 3.35327e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6979 | 0.6979 | 0.6979 | 0.0 | 78.75 Neigh | 0.072016 | 0.072016 | 0.072016 | 0.0 | 8.13 Comm | 0.038867 | 0.038867 | 0.038867 | 0.0 | 4.39 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.10 Other | | 0.07645 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 134 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494477 -390.53781 -390.53781 -80.84623 -35.673729 2.384242 -209.2492 -390.53781 0 494500 -390.53823 -390.53823 -36.039863 -27.173315 -41.83369 -39.112585 -390.53823 0 494600 -390.5383 -390.5383 0.64665526 0.77528304 0.60435498 0.56032775 -390.5383 0 494700 -390.53831 -390.53831 0.25165748 0.32229203 0.35324522 0.079435198 -390.53831 0 494800 -390.53831 -390.53831 -0.24903632 -0.64916841 -0.62972184 0.53178129 -390.53831 0 494900 -390.53831 -390.53831 -0.017934687 -0.021136559 -0.028916413 -0.003751088 -390.53831 0 495000 -390.53831 -390.53831 0.013138132 0.00098993751 0.01057449 0.027849969 -390.53831 0 495100 -390.53831 -390.53831 0.0045438635 0.0038876235 -0.00054844224 0.010292409 -390.53831 0 495190 -390.53831 -390.53831 -0.0022753563 -0.0024980804 -0.0023566809 -0.0019713078 -390.53831 0 Loop time of 0.77933 on 1 procs for 713 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.537809342 -390.5383063 -390.5383063 Force two-norm initial, final = 0.261681 5.20323e-06 Force max component initial, final = 0.25205 3.00847e-06 Final line search alpha, max atom move = 1 3.00847e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64043 | 0.64043 | 0.64043 | 0.0 | 82.18 Neigh | 0.038288 | 0.038288 | 0.038288 | 0.0 | 4.91 Comm | 0.021529 | 0.021529 | 0.021529 | 0.0 | 2.76 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.11 Other | | 0.07809 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495190 -390.53624 -390.53624 -43.637466 -71.707438 -21.069982 -38.134977 -390.53624 0 495200 -390.53624 -390.53624 -0.96830603 -2.0284064 -0.30972069 -0.56679101 -390.53624 0 495300 -390.53625 -390.53625 1.5236956 1.535318 2.3011841 0.73458461 -390.53625 0 495400 -390.53625 -390.53625 -0.050304974 -0.041279588 -0.026105431 -0.083529902 -390.53625 0 495500 -390.53625 -390.53625 -0.029898851 -0.029467681 -0.06624136 0.0060124888 -390.53625 0 495600 -390.53625 -390.53625 0.041516548 0.063210028 0.039730505 0.021609111 -390.53625 0 495666 -390.53625 -390.53625 0.016147421 0.024504359 0.012923931 0.011013973 -390.53625 0 Loop time of 0.358744 on 1 procs for 476 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.536237502 -390.536247002 -390.536247002 Force two-norm initial, final = 0.101149 3.79861e-05 Force max component initial, final = 0.086363 2.95134e-05 Final line search alpha, max atom move = 1 2.95134e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29871 | 0.29871 | 0.29871 | 0.0 | 83.27 Neigh | 0.006572 | 0.006572 | 0.006572 | 0.0 | 1.83 Comm | 0.012384 | 0.012384 | 0.012384 | 0.0 | 3.45 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.15 Other | | 0.04045 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495666 -390.52051 -390.52051 2.5250717 -67.24466 -60.086943 134.90682 -390.52051 0 495700 -390.52083 -390.52083 -4.953493 -1.5525207 -4.6256855 -8.6822729 -390.52083 0 495800 -390.52086 -390.52086 0.78751626 1.4494145 0.073457428 0.83967683 -390.52086 0 495900 -390.52086 -390.52086 -0.8550763 -0.80602383 -0.81427072 -0.94493436 -390.52086 0 496000 -390.52086 -390.52086 0.54468398 0.60142555 0.47230414 0.56032226 -390.52086 0 496100 -390.52086 -390.52086 0.063820926 0.11466565 0.039337994 0.03745913 -390.52086 0 496200 -390.52086 -390.52086 0.016492253 0.02857965 0.023535711 -0.0026386038 -390.52086 0 496247 -390.52086 -390.52086 -0.032846941 -0.01259333 -0.034160056 -0.051787438 -390.52086 0 Loop time of 0.7306 on 1 procs for 581 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520510215 -390.520863573 -390.520863573 Force two-norm initial, final = 0.203046 8.94174e-05 Force max component initial, final = 0.162472 6.23571e-05 Final line search alpha, max atom move = 1 6.23571e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56171 | 0.56171 | 0.56171 | 0.0 | 76.88 Neigh | 0.044596 | 0.044596 | 0.044596 | 0.0 | 6.10 Comm | 0.033988 | 0.033988 | 0.033988 | 0.0 | 4.65 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.09 Other | | 0.08951 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 84 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496247 -390.49447 -390.49447 80.357689 -29.780564 -27.732209 298.58584 -390.49447 0 496300 -390.49565 -390.49565 17.378017 13.030776 29.797151 9.3061233 -390.49565 0 496400 -390.4957 -390.4957 -2.172338 2.6859951 -3.6545064 -5.5485027 -390.4957 0 496500 -390.4957 -390.4957 -0.4276088 -0.80199376 -0.27909945 -0.20173318 -390.4957 0 496600 -390.4957 -390.4957 -0.38519775 -0.63239096 -0.24600198 -0.27720029 -390.4957 0 496700 -390.4957 -390.4957 0.096796062 0.048770093 0.091741503 0.14987659 -390.4957 0 496800 -390.4957 -390.4957 -0.019918631 0.072668583 -0.0010708921 -0.13135359 -390.4957 0 496900 -390.4957 -390.4957 -0.031614348 -0.010675312 -0.053045238 -0.031122495 -390.4957 0 496968 -390.4957 -390.4957 -0.00021631633 0.0025078542 0.00067755781 -0.003834361 -390.4957 0 Loop time of 0.540718 on 1 procs for 721 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494466196 -390.495703964 -390.495703964 Force two-norm initial, final = 0.378479 6.13357e-06 Force max component initial, final = 0.359615 4.61692e-06 Final line search alpha, max atom move = 1 4.61692e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43037 | 0.43037 | 0.43037 | 0.0 | 79.59 Neigh | 0.041832 | 0.041832 | 0.041832 | 0.0 | 7.74 Comm | 0.018191 | 0.018191 | 0.018191 | 0.0 | 3.36 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.13 Other | | 0.04952 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496968 -390.46354 -390.46354 114.89865 3.1511447 -18.262634 359.80743 -390.46354 0 497000 -390.46535 -390.46535 79.479568 157.1226 44.079776 37.236332 -390.46535 0 497100 -390.46559 -390.46559 9.8025474 20.757787 11.705408 -3.0555527 -390.46559 0 497200 -390.4656 -390.4656 0.73984772 0.5563047 -0.12330577 1.7865442 -390.4656 0 497300 -390.4656 -390.4656 0.24773983 0.27068336 0.27518955 0.19734659 -390.4656 0 497400 -390.4656 -390.4656 -0.046367099 0.18576561 -0.12651712 -0.19834979 -390.4656 0 497500 -390.46561 -390.46561 -0.026184782 -0.089165918 0.051851634 -0.041240062 -390.46561 0 497600 -390.46561 -390.46561 -0.0019276991 -0.0036539617 -0.00083103172 -0.0012981038 -390.46561 0 497700 -390.46561 -390.46561 0.00012406521 0.00047379704 3.0346663e-05 -0.00013194806 -390.46561 0 497800 -390.46561 -390.46561 0.00026478132 0.00028586957 0.00034612197 0.00016235241 -390.46561 0 497900 -390.46561 -390.46561 3.7073412e-05 -1.9289341e-05 5.1449569e-05 7.9060008e-05 -390.46561 0 498000 -390.46561 -390.46561 1.2694355e-06 -7.0151876e-06 9.471518e-06 1.3519762e-06 -390.46561 0 498021 -390.46561 -390.46561 -2.0646351e-06 -2.1592757e-06 -2.1399584e-06 -1.8946712e-06 -390.46561 0 Loop time of 0.860673 on 1 procs for 1053 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463538704 -390.465605045 -390.465605045 Force two-norm initial, final = 0.453763 4.85065e-09 Force max component initial, final = 0.433411 2.60195e-09 Final line search alpha, max atom move = 1 2.60195e-09 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66999 | 0.66999 | 0.66999 | 0.0 | 77.84 Neigh | 0.041513 | 0.041513 | 0.041513 | 0.0 | 4.82 Comm | 0.023993 | 0.023993 | 0.023993 | 0.0 | 2.79 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.11 Other | | 0.1241 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498021 -390.44368 -390.44368 161.78805 61.77599 96.463089 327.12507 -390.44368 0 498100 -390.44523 -390.44523 -22.905056 -12.207877 -21.201001 -35.30629 -390.44523 0 498200 -390.44529 -390.44529 -9.0485406 -5.890855 -10.08365 -11.171117 -390.44529 0 498300 -390.4453 -390.4453 -1.3432948 -2.6676451 -1.1374454 -0.22479378 -390.4453 0 498400 -390.4453 -390.4453 -0.21279067 -0.18814313 0.057306809 -0.50753568 -390.4453 0 498500 -390.4453 -390.4453 -0.46134391 -0.47911308 -0.11529555 -0.7896231 -390.4453 0 498600 -390.4453 -390.4453 -0.045595024 -0.020681172 -0.028681305 -0.087422595 -390.4453 0 498700 -390.4453 -390.4453 -0.014227718 -0.011547995 -0.023570739 -0.0075644197 -390.4453 0 498800 -390.4453 -390.4453 -0.00051965651 -0.0010524509 -0.00057457334 6.8054746e-05 -390.4453 0 498811 -390.4453 -390.4453 9.2561703e-06 0.00053690936 0.00027437461 -0.00078351546 -390.4453 0 Loop time of 1.0989 on 1 procs for 790 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.443680369 -390.445300779 -390.445300779 Force two-norm initial, final = 0.431813 1.4444e-06 Force max component initial, final = 0.394126 9.43905e-07 Final line search alpha, max atom move = 1 9.43905e-07 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83606 | 0.83606 | 0.83606 | 0.0 | 76.08 Neigh | 0.085726 | 0.085726 | 0.085726 | 0.0 | 7.80 Comm | 0.073127 | 0.073127 | 0.073127 | 0.0 | 6.65 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.08 Other | | 0.103 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498811 -390.41264 -390.41264 147.83285 52.854335 9.8777877 380.76642 -390.41264 0 498900 -390.41506 -390.41506 10.397713 19.345949 12.597997 -0.75080822 -390.41506 0 499000 -390.41516 -390.41516 20.111135 11.860661 25.648345 22.824398 -390.41516 0 499100 -390.41517 -390.41517 1.5438041 3.104289 1.1825472 0.34457612 -390.41517 0 499200 -390.41517 -390.41517 0.85522517 -0.72410491 2.9208457 0.36893475 -390.41517 0 499300 -390.41517 -390.41517 0.18636184 0.53243198 -0.085747511 0.11240106 -390.41517 0 499400 -390.41517 -390.41517 -0.019332849 -0.089289714 0.026035176 0.0052559919 -390.41517 0 499500 -390.41517 -390.41517 -0.14779522 -0.3434622 -0.066172526 -0.033750924 -390.41517 0 499600 -390.41517 -390.41517 0.0019799796 0.010443631 0.020095577 -0.024599269 -390.41517 0 499652 -390.41517 -390.41517 0.010161678 0.0031241577 0.019384951 0.0079759242 -390.41517 0 Loop time of 0.673664 on 1 procs for 841 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412639424 -390.415174124 -390.415174124 Force two-norm initial, final = 0.486473 2.69716e-05 Force max component initial, final = 0.458881 2.33733e-05 Final line search alpha, max atom move = 1 2.33733e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50193 | 0.50193 | 0.50193 | 0.0 | 74.51 Neigh | 0.079526 | 0.079526 | 0.079526 | 0.0 | 11.81 Comm | 0.025401 | 0.025401 | 0.025401 | 0.0 | 3.77 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.13 Other | | 0.06578 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 208 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499652 -390.38732 -390.38732 166.73616 106.03948 17.843269 376.32572 -390.38732 0 499700 -390.38951 -390.38951 -65.172594 -55.164351 -66.185931 -74.167499 -390.38951 0 499800 -390.38963 -390.38963 -6.6342162 -11.388095 -5.7273135 -2.7872406 -390.38963 0 499900 -390.38965 -390.38965 5.0774543 4.6972922 5.9925917 4.542479 -390.38965 0 500000 -390.38965 -390.38965 -0.15217599 -0.030529225 -0.4938751 0.067876364 -390.38965 0 500100 -390.38966 -390.38966 0.52298952 0.18088251 0.57942363 0.80866243 -390.38966 0 500200 -390.38966 -390.38966 0.016038604 0.1818268 -0.025765465 -0.10794553 -390.38966 0 500300 -390.38966 -390.38966 0.0030681428 0.077528702 0.0050863661 -0.07341064 -390.38966 0 500400 -390.38966 -390.38966 -0.0023004141 -0.0040009822 0.00057987893 -0.0034801391 -390.38966 0 500500 -390.38966 -390.38966 -0.0021586882 -0.0048464381 -0.0029941458 0.0013645194 -390.38966 0 500600 -390.38966 -390.38966 -8.2409893e-05 -0.00019210531 -8.3221661e-05 2.8097289e-05 -390.38966 0 500700 -390.38966 -390.38966 -2.7799825e-05 -3.8161908e-05 -7.2870939e-05 2.7633371e-05 -390.38966 0 500756 -390.38966 -390.38966 -2.010868e-05 -1.5415787e-05 -2.3871488e-05 -2.1038764e-05 -390.38966 0 Loop time of 1.28654 on 1 procs for 1104 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.387315955 -390.389655668 -390.389655668 Force two-norm initial, final = 0.492678 4.91809e-08 Force max component initial, final = 0.45368 2.8793e-08 Final line search alpha, max atom move = 1 2.8793e-08 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90806 | 0.90806 | 0.90806 | 0.0 | 70.58 Neigh | 0.17364 | 0.17364 | 0.17364 | 0.0 | 13.50 Comm | 0.073981 | 0.073981 | 0.073981 | 0.0 | 5.75 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.09 Other | | 0.1295 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 226 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500756 -390.36901 -390.36901 185.52107 162.56642 27.726814 366.26997 -390.36901 0 500800 -390.37076 -390.37076 80.426461 18.188931 70.203923 152.88653 -390.37076 0 500900 -390.37109 -390.37109 -5.6417345 -19.520684 -3.6665352 6.2620158 -390.37109 0 501000 -390.37114 -390.37114 -9.0982065 -16.960946 -7.1151506 -3.2185229 -390.37114 0 501100 -390.37115 -390.37115 0.28964583 0.39071977 0.32545479 0.15276294 -390.37115 0 501200 -390.37115 -390.37115 -0.22852234 0.02464132 -0.57628102 -0.13392734 -390.37115 0 501300 -390.37115 -390.37115 -0.060548594 0.086192625 -0.052489243 -0.21534916 -390.37115 0 501400 -390.37115 -390.37115 -0.035058996 -0.057415426 -0.033036799 -0.014724761 -390.37115 0 501500 -390.37115 -390.37115 -0.024455964 0.032560032 -0.021890062 -0.084037864 -390.37115 0 501600 -390.37115 -390.37115 -0.0038775952 -0.0048357557 -0.0032195352 -0.0035774946 -390.37115 0 501700 -390.37115 -390.37115 -0.00088547277 -0.0027957815 0.0004325111 -0.00029314792 -390.37115 0 501800 -390.37115 -390.37115 -0.00060365774 -0.0011547704 0.001388832 -0.0020450347 -390.37115 0 501900 -390.37115 -390.37115 1.3401248e-06 1.4297466e-06 7.3766358e-07 1.8529642e-06 -390.37115 0 502000 -390.37115 -390.37115 5.2839663e-07 -2.9099912e-06 1.6894149e-06 2.8057662e-06 -390.37115 0 502100 -390.37115 -390.37115 2.7141775e-08 -9.9201871e-08 1.1708275e-07 6.3544444e-08 -390.37115 0 502188 -390.37115 -390.37115 1.4035706e-09 1.2534163e-09 1.1603627e-09 1.7969326e-09 -390.37115 0 Loop time of 1.77592 on 1 procs for 1432 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369008286 -390.371147765 -390.371147765 Force two-norm initial, final = 0.501374 5.14775e-12 Force max component initial, final = 0.441686 2.1666e-12 Final line search alpha, max atom move = 1 2.1666e-12 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 78.47 Neigh | 0.085674 | 0.085674 | 0.085674 | 0.0 | 4.82 Comm | 0.069375 | 0.069375 | 0.069375 | 0.0 | 3.91 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.08 Other | | 0.2255 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 246 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502188 -390.35659 -390.35659 118.23393 65.290827 -0.086272706 289.49722 -390.35659 0 502200 -390.35739 -390.35739 72.872832 85.972516 77.771971 54.874009 -390.35739 0 502300 -390.35792 -390.35792 9.2391573 17.638747 9.5203186 0.55840573 -390.35792 0 502400 -390.35796 -390.35796 -2.9518768 -7.0505079 -3.0517544 1.2466319 -390.35796 0 502500 -390.35798 -390.35798 -0.6439001 -2.1215949 0.13229036 0.057604256 -390.35798 0 502600 -390.35798 -390.35798 0.18776588 0.066434822 0.096967354 0.39989546 -390.35798 0 502700 -390.35798 -390.35798 0.20958197 -0.0089365518 0.2275473 0.41013518 -390.35798 0 502800 -390.35798 -390.35798 0.052546361 0.14507492 -0.012577557 0.025141726 -390.35798 0 502900 -390.35798 -390.35798 -0.34192687 -0.14934857 -0.55480184 -0.32163019 -390.35798 0 502946 -390.35798 -390.35798 -0.028338471 -0.03714253 -0.025734298 -0.022138585 -390.35798 0 Loop time of 1.10731 on 1 procs for 758 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35659392 -390.357980512 -390.357980512 Force two-norm initial, final = 0.37093 7.9956e-05 Force max component initial, final = 0.349223 4.48169e-05 Final line search alpha, max atom move = 1 4.48169e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78843 | 0.78843 | 0.78843 | 0.0 | 71.20 Neigh | 0.16573 | 0.16573 | 0.16573 | 0.0 | 14.97 Comm | 0.02216 | 0.02216 | 0.02216 | 0.0 | 2.00 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.07 Other | | 0.1301 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 228 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502946 -390.34831 -390.34831 126.68009 107.0081 5.8853484 267.14682 -390.34831 0 503000 -390.3492 -390.3492 -112.38267 -122.95182 -106.42375 -107.77243 -390.3492 0 503100 -390.34934 -390.34934 1.7671067 -1.2317564 6.5943056 -0.061229224 -390.34934 0 503200 -390.34938 -390.34938 -2.1606736 -1.3147487 -3.7618038 -1.4054684 -390.34938 0 503300 -390.34938 -390.34938 -0.0066853332 -0.091254141 0.11187184 -0.040673702 -390.34938 0 503400 -390.34938 -390.34938 -0.15127595 -0.15601657 -0.18490544 -0.11290583 -390.34938 0 503500 -390.34938 -390.34938 -0.0024015256 -0.052256006 -0.075551562 0.12060299 -390.34938 0 503600 -390.34938 -390.34938 0.033912216 0.020658038 0.010722205 0.070356404 -390.34938 0 503700 -390.34938 -390.34938 0.0032997874 0.0037781741 0.0038922903 0.0022288977 -390.34938 0 503800 -390.34938 -390.34938 0.0043880951 0.0063143536 0.003600399 0.0032495326 -390.34938 0 503900 -390.34938 -390.34938 0.0005011394 0.00038906046 0.00041774351 0.00069661424 -390.34938 0 504000 -390.34938 -390.34938 0.00011631004 0.00024373419 0.00030495641 -0.00019976047 -390.34938 0 504088 -390.34938 -390.34938 -4.4599203e-06 -1.6711808e-06 -5.5996667e-06 -6.1089135e-06 -390.34938 0 Loop time of 0.850619 on 1 procs for 1142 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348307774 -390.349378422 -390.349378422 Force two-norm initial, final = 0.356362 1.03124e-08 Force max component initial, final = 0.322344 7.3705e-09 Final line search alpha, max atom move = 1 7.3705e-09 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70588 | 0.70588 | 0.70588 | 0.0 | 82.98 Neigh | 0.03878 | 0.03878 | 0.03878 | 0.0 | 4.56 Comm | 0.026625 | 0.026625 | 0.026625 | 0.0 | 3.13 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.13 Other | | 0.07804 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 111 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504088 -390.34499 -390.34499 86.769103 148.63504 -11.525783 123.19805 -390.34499 0 504100 -390.34507 -390.34507 -46.411878 -74.656078 28.09937 -92.678925 -390.34507 0 504200 -390.34529 -390.34529 2.4220793 1.4344507 4.6879048 1.1438825 -390.34529 0 504300 -390.3453 -390.3453 1.1097457 1.771746 -0.0030394316 1.5605306 -390.3453 0 504400 -390.3453 -390.3453 0.94880924 1.2736227 0.45994821 1.1128568 -390.3453 0 504500 -390.3453 -390.3453 -0.63906562 1.7250087 -2.6826657 -0.95953987 -390.3453 0 504600 -390.3453 -390.3453 -0.00037050874 -0.065861395 -0.0078782345 0.072628104 -390.3453 0 504700 -390.3453 -390.3453 0.77707297 0.27797442 1.043669 1.0095755 -390.3453 0 504800 -390.3453 -390.3453 -0.0006934305 -0.00055232326 -0.0011751151 -0.00035285315 -390.3453 0 504900 -390.3453 -390.3453 -2.1017422e-05 2.8622129e-06 -7.6053547e-05 1.0139068e-05 -390.3453 0 505000 -390.3453 -390.3453 -0.00024018719 -0.00034547221 -0.00032314188 -5.1947473e-05 -390.3453 0 505059 -390.3453 -390.3453 2.5893916e-05 3.9568763e-05 -3.3656343e-05 7.1769328e-05 -390.3453 0 Loop time of 0.786193 on 1 procs for 971 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344985577 -390.345300566 -390.345300566 Force two-norm initial, final = 0.239661 1.09853e-07 Force max component initial, final = 0.179402 8.6631e-08 Final line search alpha, max atom move = 1 8.6631e-08 Iterations, force evaluations = 971 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62419 | 0.62419 | 0.62419 | 0.0 | 79.39 Neigh | 0.027827 | 0.027827 | 0.027827 | 0.0 | 3.54 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 2.76 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.11 Other | | 0.1114 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505059 -390.3446 -390.3446 35.487602 71.603181 -12.385935 47.24556 -390.3446 0 505100 -390.34465 -390.34465 7.0758617 0.13518882 21.774986 -0.6825893 -390.34465 0 505200 -390.34466 -390.34466 0.72631955 0.83705231 0.56569384 0.77621252 -390.34466 0 505300 -390.34466 -390.34466 -1.4042782 -1.9377337 -2.0856319 -0.189469 -390.34466 0 505400 -390.34466 -390.34466 -0.082994298 -0.056689755 -0.077047275 -0.11524587 -390.34466 0 505500 -390.34466 -390.34466 -0.093963237 -0.16468663 -0.086608219 -0.030594864 -390.34466 0 505526 -390.34466 -390.34466 0.025109278 -0.054171649 0.056403123 0.07309636 -390.34466 0 Loop time of 0.286641 on 1 procs for 467 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344598247 -390.344660557 -390.344660557 Force two-norm initial, final = 0.107242 0.00013031 Force max component initial, final = 0.0864379 8.82436e-05 Final line search alpha, max atom move = 1 8.82436e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23355 | 0.23355 | 0.23355 | 0.0 | 81.48 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 4.66 Comm | 0.0099881 | 0.0099881 | 0.0099881 | 0.0 | 3.48 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.14 Other | | 0.02925 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505526 -390.34391 -390.34391 -4.5543599 5.5842319 -11.658569 -7.5887424 -390.34391 0 505600 -390.34391 -390.34391 -0.17158443 -0.48138127 0.48180593 -0.51517796 -390.34391 0 505700 -390.34391 -390.34391 -0.87918503 -0.44738342 -1.0513866 -1.1387851 -390.34391 0 505800 -390.34391 -390.34391 0.00023353244 0.045568363 -0.071332821 0.026465055 -390.34391 0 505900 -390.34391 -390.34391 0.013687252 0.018246255 0.0046879792 0.018127522 -390.34391 0 506000 -390.34391 -390.34391 2.6508496e-05 -0.00081047276 0.00038387789 0.00050612037 -390.34391 0 506100 -390.34391 -390.34391 1.9994954e-05 2.8278167e-05 3.7730925e-05 -6.024228e-06 -390.34391 0 506200 -390.34391 -390.34391 3.4370845e-06 6.0392391e-06 -1.6500138e-05 2.0772152e-05 -390.34391 0 506249 -390.34391 -390.34391 -8.5790154e-07 -4.9036705e-06 7.1462543e-06 -4.8162885e-06 -390.34391 0 Loop time of 0.817928 on 1 procs for 723 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343905097 -390.343905698 -390.343905698 Force two-norm initial, final = 0.0181179 1.20069e-08 Force max component initial, final = 0.0140749 8.62738e-09 Final line search alpha, max atom move = 1 8.62738e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71317 | 0.71317 | 0.71317 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 2.80 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.016354 | 0.016354 | 0.016354 | 0.0 | 2.00 Other | | 0.06535 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506249 -390.3428 -390.3428 -32.816358 -27.554421 -10.873558 -60.021095 -390.3428 0 506300 -390.34285 -390.34285 -9.7399802 -9.3208094 -15.48339 -4.4157409 -390.34285 0 506400 -390.34285 -390.34285 1.1518875 0.024247044 3.4490091 -0.017593832 -390.34285 0 506500 -390.34285 -390.34285 -0.23147677 0.24068361 -1.0688119 0.133698 -390.34285 0 506600 -390.34285 -390.34285 0.17208399 0.046464036 0.28379066 0.18599726 -390.34285 0 506700 -390.34285 -390.34285 0.032950968 -0.012434022 0.090685948 0.020600978 -390.34285 0 506800 -390.34285 -390.34285 0.0046503323 0.0049305126 0.0080558005 0.00096468387 -390.34285 0 506900 -390.34285 -390.34285 0.0012276419 0.00064568852 0.001981474 0.0010557633 -390.34285 0 506961 -390.34285 -390.34285 0.0022379571 0.0063640257 -0.0050569831 0.0054068288 -390.34285 0 Loop time of 0.724934 on 1 procs for 712 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342798371 -390.342852872 -390.342852872 Force two-norm initial, final = 0.0839653 1.18313e-05 Force max component initial, final = 0.0724605 7.68267e-06 Final line search alpha, max atom move = 1 7.68267e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62602 | 0.62602 | 0.62602 | 0.0 | 86.36 Neigh | 0.011701 | 0.011701 | 0.011701 | 0.0 | 1.61 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 2.60 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.12 Other | | 0.06734 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506961 -390.34458 -390.34458 -92.564321 -145.28032 -9.8729658 -122.53968 -390.34458 0 507000 -390.34486 -390.34486 -10.89804 -18.654588 -1.2508532 -12.788679 -390.34486 0 507100 -390.34488 -390.34488 3.5258659 2.0944108 6.4938206 1.9893663 -390.34488 0 507200 -390.34489 -390.34489 -10.986179 1.7252429 -35.270508 0.58672803 -390.34489 0 507300 -390.34489 -390.34489 -1.6458422 -1.2573332 -2.6251802 -1.0550132 -390.34489 0 507400 -390.34489 -390.34489 0.063155225 -0.039415043 0.24116907 -0.012288354 -390.34489 0 507500 -390.34489 -390.34489 -0.11065955 0.37673892 -0.15309428 -0.5556233 -390.34489 0 507600 -390.34489 -390.34489 -0.026713562 -0.025133354 -0.027115639 -0.027891693 -390.34489 0 507700 -390.34489 -390.34489 -0.039007749 0.12989182 -0.1152051 -0.13170997 -390.34489 0 507800 -390.34489 -390.34489 -0.0031393319 0.0012046838 0.00099216823 -0.011614848 -390.34489 0 507900 -390.34489 -390.34489 -0.0008309968 0.0022530429 -0.0039508934 -0.00079513999 -390.34489 0 508000 -390.34489 -390.34489 -0.0016690649 -0.0016873975 -0.0027291202 -0.00059067688 -390.34489 0 508100 -390.34489 -390.34489 -0.0019939633 -0.002231457 1.9153803e-05 -0.0037695869 -390.34489 0 508200 -390.34489 -390.34489 -0.0011500285 -0.0013832597 -0.0017040451 -0.00036278078 -390.34489 0 508286 -390.34489 -390.34489 -0.0011334857 -0.001622161 -0.0011416554 -0.00063664056 -390.34489 0 Loop time of 1.21421 on 1 procs for 1325 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344579081 -390.344893727 -390.344893727 Force two-norm initial, final = 0.234992 2.52637e-06 Force max component initial, final = 0.17538 1.95819e-06 Final line search alpha, max atom move = 1 1.95819e-06 Iterations, force evaluations = 1325 2649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 85.50 Neigh | 0.015257 | 0.015257 | 0.015257 | 0.0 | 1.26 Comm | 0.03391 | 0.03391 | 0.03391 | 0.0 | 2.79 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.12 Other | | 0.1252 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508286 -390.35041 -390.35041 -81.76298 -96.193122 -4.9804523 -144.11536 -390.35041 0 508300 -390.35075 -390.35075 67.206565 0.19702514 125.17428 76.248392 -390.35075 0 508400 -390.35089 -390.35089 1.4493689 0.70165937 2.9207363 0.72571097 -390.35089 0 508500 -390.35089 -390.35089 0.80194849 1.4938105 -0.041942567 0.95397755 -390.35089 0 508600 -390.3509 -390.3509 1.5799481 3.0535793 -0.5298027 2.2160677 -390.3509 0 508700 -390.3509 -390.3509 0.080262283 0.047621644 0.078143623 0.11502158 -390.3509 0 508800 -390.3509 -390.3509 -0.016604017 -0.23937021 0.10614239 0.083415775 -390.3509 0 508900 -390.3509 -390.3509 -0.044637629 -0.11537267 -0.072900771 0.054360553 -390.3509 0 509000 -390.3509 -390.3509 0.011950369 0.030512779 0.018699868 -0.013361539 -390.3509 0 509100 -390.3509 -390.3509 0.02066531 0.0086756968 0.021676621 0.031643612 -390.3509 0 509200 -390.3509 -390.3509 0.0029111635 8.9956979e-05 0.0031082128 0.0055353208 -390.3509 0 509300 -390.3509 -390.3509 0.0091188278 0.0031085143 0.0087699855 0.015477984 -390.3509 0 509400 -390.3509 -390.3509 -0.00079892172 -0.0014239838 7.4521901e-05 -0.0010473033 -390.3509 0 509500 -390.3509 -390.3509 1.0252321e-05 -1.2299317e-05 3.9320348e-05 3.7359318e-06 -390.3509 0 509600 -390.3509 -390.3509 -6.4081384e-09 -1.7223065e-08 -8.9408453e-09 6.939495e-09 -390.3509 0 509639 -390.3509 -390.3509 -9.8727784e-08 -1.2300198e-07 -1.3752055e-07 -3.5660818e-08 -390.3509 0 Loop time of 1.26813 on 1 procs for 1353 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350405879 -390.350896726 -390.350896726 Force two-norm initial, final = 0.21843 2.31202e-10 Force max component initial, final = 0.173944 1.65946e-10 Final line search alpha, max atom move = 1 1.65946e-10 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 86.26 Neigh | 0.010856 | 0.010856 | 0.010856 | 0.0 | 0.86 Comm | 0.033514 | 0.033514 | 0.033514 | 0.0 | 2.64 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.12 Other | | 0.1281 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509639 -390.35945 -390.35945 -73.103221 -56.431617 0.97480451 -163.85285 -390.35945 0 509700 -390.36009 -390.36009 -14.251969 -22.190514 -8.8237868 -11.741607 -390.36009 0 509800 -390.36011 -390.36011 -0.84928569 6.3182185 -8.7728217 -0.093253924 -390.36011 0 509900 -390.36011 -390.36011 0.44980354 -1.3170218 0.94289245 1.72354 -390.36011 0 510000 -390.36012 -390.36012 -0.28022368 -0.77687697 0.25512013 -0.3189142 -390.36012 0 510100 -390.36012 -390.36012 0.045298067 -0.090447857 0.22086714 0.0054749211 -390.36012 0 510200 -390.36012 -390.36012 -0.15198221 0.087679072 -0.48724949 -0.056376211 -390.36012 0 510300 -390.36012 -390.36012 -0.021577126 -0.020196072 -0.014618322 -0.029916985 -390.36012 0 510400 -390.36012 -390.36012 0.0077427641 0.013073533 0.0085282582 0.0016265013 -390.36012 0 510500 -390.36012 -390.36012 -0.0022951882 -0.0021417307 -0.0031784085 -0.0015654255 -390.36012 0 510600 -390.36012 -390.36012 -0.0011758963 0.00086869715 -0.00093920751 -0.0034571784 -390.36012 0 510700 -390.36012 -390.36012 -0.0030362878 -0.00026656292 -0.0065079516 -0.0023343489 -390.36012 0 510800 -390.36012 -390.36012 2.9289795e-05 8.5251041e-05 -4.7818693e-05 5.0437038e-05 -390.36012 0 510900 -390.36012 -390.36012 -1.427508e-05 -4.19555e-05 -2.1769428e-05 2.0899687e-05 -390.36012 0 511000 -390.36012 -390.36012 -1.8907236e-05 -2.2187257e-05 -1.8011823e-05 -1.6522626e-05 -390.36012 0 511100 -390.36012 -390.36012 2.0689526e-08 1.4637246e-08 -2.3199471e-07 2.7942605e-07 -390.36012 0 511127 -390.36012 -390.36012 -6.4706846e-08 2.3569676e-07 1.9739545e-08 -4.4955685e-07 -390.36012 0 Loop time of 1.52026 on 1 procs for 1488 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.359448337 -390.36011638 -390.36011638 Force two-norm initial, final = 0.222293 6.18915e-10 Force max component initial, final = 0.197732 5.42531e-10 Final line search alpha, max atom move = 1 5.42531e-10 Iterations, force evaluations = 1488 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3063 | 1.3063 | 1.3063 | 0.0 | 85.92 Neigh | 0.02908 | 0.02908 | 0.02908 | 0.0 | 1.91 Comm | 0.055836 | 0.055836 | 0.055836 | 0.0 | 3.67 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.10 Other | | 0.1274 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511127 -390.37153 -390.37153 -106.55087 -103.06607 -15.214901 -201.37164 -390.37153 0 511200 -390.37253 -390.37253 7.6996083 20.304825 2.327967 0.46603296 -390.37253 0 511300 -390.37256 -390.37256 1.5461893 4.9381584 1.1641121 -1.4637026 -390.37256 0 511400 -390.37256 -390.37256 1.8221525 2.8501198 0.41576418 2.2005736 -390.37256 0 511500 -390.37256 -390.37256 -0.63283509 -0.69723043 -0.49092568 -0.71034915 -390.37256 0 511600 -390.37256 -390.37256 0.063594973 0.13674345 0.087883795 -0.033842322 -390.37256 0 511700 -390.37256 -390.37256 0.012259475 -0.083968344 0.039877869 0.0808689 -390.37256 0 511800 -390.37256 -390.37256 0.12412356 0.18350598 0.0087976909 0.18006701 -390.37256 0 511900 -390.37256 -390.37256 0.013162283 0.0096837422 -0.0050143219 0.034817429 -390.37256 0 512000 -390.37256 -390.37256 0.00068798915 -0.0001200397 0.002176539 7.4681896e-06 -390.37256 0 Loop time of 0.888055 on 1 procs for 873 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37152942 -390.372563825 -390.372563825 Force two-norm initial, final = 0.289283 3.32888e-06 Force max component initial, final = 0.242974 2.62543e-06 Final line search alpha, max atom move = 1 2.62543e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76152 | 0.76152 | 0.76152 | 0.0 | 85.75 Neigh | 0.025798 | 0.025798 | 0.025798 | 0.0 | 2.91 Comm | 0.036565 | 0.036565 | 0.036565 | 0.0 | 4.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.10 Other | | 0.06314 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512000 -390.38943 -390.38943 -111.19236 -105.8206 -13.321305 -214.43519 -390.38943 0 512100 -390.39081 -390.39081 -3.6753369 8.5418173 -6.207496 -13.360332 -390.39081 0 512200 -390.39086 -390.39086 -4.6020306 -7.7218087 -3.636703 -2.4475802 -390.39086 0 512300 -390.39086 -390.39086 2.2396212 1.3195175 3.239225 2.160121 -390.39086 0 512400 -390.39086 -390.39086 1.4805084 1.644971 0.61734535 2.179209 -390.39086 0 512500 -390.39086 -390.39086 -0.1953302 -0.42592359 -0.14958322 -0.010483803 -390.39086 0 512600 -390.39086 -390.39086 -0.044808224 -0.028946244 -0.066671798 -0.038806631 -390.39086 0 512700 -390.39086 -390.39086 -0.01568954 -0.026424729 -0.014695573 -0.0059483172 -390.39086 0 512768 -390.39086 -390.39086 -0.030179308 -0.017612486 -0.035261545 -0.037663893 -390.39086 0 Loop time of 0.658056 on 1 procs for 768 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389432992 -390.390864911 -390.390864911 Force two-norm initial, final = 0.307984 8.45031e-05 Force max component initial, final = 0.258683 4.54372e-05 Final line search alpha, max atom move = 1 4.54372e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48498 | 0.48498 | 0.48498 | 0.0 | 73.70 Neigh | 0.090609 | 0.090609 | 0.090609 | 0.0 | 13.77 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 3.32 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.12 Other | | 0.05969 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512768 -390.41202 -390.41202 -81.225399 -44.396933 -1.7934995 -197.48576 -390.41202 0 512800 -390.4133 -390.4133 60.54348 125.65914 76.176854 -20.205559 -390.4133 0 512900 -390.41341 -390.41341 -6.2067731 -16.183232 -4.2374924 1.8004055 -390.41341 0 513000 -390.41342 -390.41342 2.1354356 2.1838581 1.4508656 2.7715832 -390.41342 0 513100 -390.41342 -390.41342 -0.13760359 -0.15425094 0.064416436 -0.32297628 -390.41342 0 513200 -390.41342 -390.41342 -0.033897859 -0.14818248 0.10047766 -0.05398875 -390.41342 0 513300 -390.41342 -390.41342 -0.059350467 -0.061367407 -0.060381576 -0.056302417 -390.41342 0 513400 -390.41342 -390.41342 0.10346091 0.16271017 -0.017716356 0.1653889 -390.41342 0 513500 -390.41342 -390.41342 -0.020157606 -0.014386629 -0.01819812 -0.02788807 -390.41342 0 513600 -390.41342 -390.41342 0.015367412 0.013985498 0.018211271 0.013905467 -390.41342 0 513700 -390.41342 -390.41342 0.0058157086 0.0039699363 0.0062951603 0.0071820292 -390.41342 0 513729 -390.41342 -390.41342 -0.0023757272 -0.002663025 -0.0020379099 -0.0024262468 -390.41342 0 Loop time of 0.790347 on 1 procs for 961 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41202236 -390.413423094 -390.413423094 Force two-norm initial, final = 0.267188 5.02524e-06 Force max component initial, final = 0.238174 3.2112e-06 Final line search alpha, max atom move = 1 3.2112e-06 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62086 | 0.62086 | 0.62086 | 0.0 | 78.56 Neigh | 0.058123 | 0.058123 | 0.058123 | 0.0 | 7.35 Comm | 0.027891 | 0.027891 | 0.027891 | 0.0 | 3.53 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.15 Other | | 0.08208 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513729 -390.43717 -390.43717 -104.69633 -29.307256 4.5319545 -289.31369 -390.43717 0 513800 -390.43936 -390.43936 -60.394053 -57.053155 -52.425603 -71.703402 -390.43936 0 513900 -390.43948 -390.43948 -0.72928605 -0.18728207 -1.1326449 -0.86793117 -390.43948 0 514000 -390.4395 -390.4395 -0.46930324 -0.30455086 -0.73452948 -0.36882939 -390.4395 0 514100 -390.4395 -390.4395 -0.83212473 -1.3031582 -0.65967456 -0.53354144 -390.4395 0 514200 -390.4395 -390.4395 -0.23644848 -0.24320379 -0.038623676 -0.42751799 -390.4395 0 514300 -390.4395 -390.4395 0.272413 -0.032951359 0.21956391 0.63062644 -390.4395 0 514400 -390.43951 -390.43951 -0.017189716 0.045845838 -0.091382399 -0.0060325863 -390.43951 0 514500 -390.43951 -390.43951 0.00084324461 -0.051673969 0.032026806 0.022176897 -390.43951 0 514600 -390.43951 -390.43951 0.017532993 0.019328424 0.012374664 0.020895892 -390.43951 0 514700 -390.43951 -390.43951 -0.00032948196 0.00015670018 -0.00055167402 -0.00059347204 -390.43951 0 514800 -390.43951 -390.43951 -4.5324622e-06 -1.2339234e-05 2.7182225e-05 -2.8440378e-05 -390.43951 0 514900 -390.43951 -390.43951 2.7213481e-08 -2.0883021e-07 2.7092784e-07 1.9542808e-08 -390.43951 0 514943 -390.43951 -390.43951 -2.685773e-09 -1.7434144e-08 3.6740065e-09 5.7028179e-09 -390.43951 0 Loop time of 1.11551 on 1 procs for 1214 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437172393 -390.439505057 -390.439505057 Force two-norm initial, final = 0.367563 4.70216e-11 Force max component initial, final = 0.348864 2.10137e-11 Final line search alpha, max atom move = 1 2.10137e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87079 | 0.87079 | 0.87079 | 0.0 | 78.06 Neigh | 0.071528 | 0.071528 | 0.071528 | 0.0 | 6.41 Comm | 0.032339 | 0.032339 | 0.032339 | 0.0 | 2.90 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.12 Other | | 0.1393 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514943 -390.46711 -390.46711 -95.235676 7.6593806 16.863279 -310.22969 -390.46711 0 515000 -390.46868 -390.46868 -16.419446 -18.082742 -37.929163 6.7535674 -390.46868 0 515100 -390.46881 -390.46881 -0.49118383 -6.4484391 -0.74171054 5.7165981 -390.46881 0 515200 -390.46881 -390.46881 0.56947939 0.62180642 0.92971174 0.15692003 -390.46881 0 515300 -390.46881 -390.46881 -0.35766866 -0.35364437 -0.4097674 -0.30959422 -390.46881 0 515400 -390.46881 -390.46881 0.19723135 0.32270305 0.18387712 0.08511388 -390.46881 0 515500 -390.46881 -390.46881 -0.041509616 -0.19122518 -0.11545079 0.18214711 -390.46881 0 515600 -390.46881 -390.46881 0.011092571 0.011373684 0.0058279067 0.016076123 -390.46881 0 515625 -390.46881 -390.46881 -0.0031716944 -0.010592379 -0.012047399 0.013124695 -390.46881 0 Loop time of 0.623635 on 1 procs for 682 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467107386 -390.468810922 -390.468810922 Force two-norm initial, final = 0.388462 2.51107e-05 Force max component initial, final = 0.373937 1.5825e-05 Final line search alpha, max atom move = 1 1.5825e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49502 | 0.49502 | 0.49502 | 0.0 | 79.38 Neigh | 0.044104 | 0.044104 | 0.044104 | 0.0 | 7.07 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 3.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.11 Other | | 0.06444 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515625 -390.49468 -390.49468 -74.649419 31.762592 36.06615 -291.777 -390.49468 0 515700 -390.49586 -390.49586 -6.6346007 -9.3032635 -14.107094 3.506555 -390.49586 0 515800 -390.4959 -390.4959 -8.1018432 -7.4749958 -18.723894 1.8933599 -390.4959 0 515900 -390.49591 -390.49591 0.12768812 0.041862377 -0.64204374 0.98324572 -390.49591 0 516000 -390.49591 -390.49591 0.20087686 0.21151441 0.1573423 0.23377386 -390.49591 0 516100 -390.49591 -390.49591 -0.13089792 -0.23327606 -0.073518667 -0.085899046 -390.49591 0 516200 -390.49591 -390.49591 0.013570705 0.011455083 0.02320843 0.0060486006 -390.49591 0 516300 -390.49591 -390.49591 0.0010366348 0.0012912988 0.0011586726 0.00065993278 -390.49591 0 516322 -390.49591 -390.49591 0.00086924133 -0.00039191376 0.0021459952 0.00085364251 -390.49591 0 Loop time of 0.970842 on 1 procs for 697 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494684331 -390.495909252 -390.495909252 Force two-norm initial, final = 0.365342 3.18172e-06 Force max component initial, final = 0.351605 2.58523e-06 Final line search alpha, max atom move = 1 2.58523e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79457 | 0.79457 | 0.79457 | 0.0 | 81.84 Neigh | 0.056826 | 0.056826 | 0.056826 | 0.0 | 5.85 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 1.74 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.07 Other | | 0.1018 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516322 -390.51323 -390.51323 -85.415421 -16.739192 -15.269864 -224.23721 -390.51323 0 516400 -390.51375 -390.51375 5.107372 7.8443812 11.662595 -4.1848606 -390.51375 0 516500 -390.51378 -390.51378 -7.37052 -9.8459704 -8.7967056 -3.4688841 -390.51378 0 516600 -390.51378 -390.51378 0.72167165 0.77239265 0.67763032 0.71499197 -390.51378 0 516700 -390.51378 -390.51378 -0.089519541 -0.12800501 0.094340637 -0.23489425 -390.51378 0 516800 -390.51379 -390.51379 -0.65841876 -0.36022347 -0.56494958 -1.0500832 -390.51379 0 516900 -390.51379 -390.51379 0.056549742 0.037135461 0.087094477 0.045419288 -390.51379 0 517000 -390.51379 -390.51379 0.032812117 0.031950698 0.034181894 0.032303758 -390.51379 0 517100 -390.51379 -390.51379 -0.00093781038 0.0093125013 -0.0070670971 -0.0050588353 -390.51379 0 517200 -390.51379 -390.51379 -0.00021782475 -0.00017713184 -0.00023453075 -0.00024181167 -390.51379 0 517300 -390.51379 -390.51379 -6.0894941e-06 -1.7866335e-06 1.8011339e-05 -3.4493188e-05 -390.51379 0 517400 -390.51379 -390.51379 -1.7035763e-06 5.5737772e-07 -9.1914395e-06 3.5233328e-06 -390.51379 0 517500 -390.51379 -390.51379 6.981278e-09 1.3332171e-09 -2.0881736e-08 4.0492353e-08 -390.51379 0 517593 -390.51379 -390.51379 -1.1439642e-08 -1.0608405e-08 -1.2722996e-08 -1.0987526e-08 -390.51379 0 Loop time of 1.02711 on 1 procs for 1271 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513233444 -390.513785148 -390.513785148 Force two-norm initial, final = 0.276493 2.44613e-11 Force max component initial, final = 0.27017 1.53257e-11 Final line search alpha, max atom move = 1 1.53257e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86298 | 0.86298 | 0.86298 | 0.0 | 84.02 Neigh | 0.037582 | 0.037582 | 0.037582 | 0.0 | 3.66 Comm | 0.030506 | 0.030506 | 0.030506 | 0.0 | 2.97 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.13 Other | | 0.09455 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517593 -390.51705 -390.51705 -9.7416241 0.54931591 -1.8252398 -27.948948 -390.51705 0 517600 -390.51706 -390.51706 -3.6780983 -6.433952 -2.5417371 -2.0586058 -390.51706 0 517700 -390.51706 -390.51706 1.2843923 1.4953866 1.6215782 0.73621225 -390.51706 0 517800 -390.51706 -390.51706 0.024021848 0.042338781 0.018878186 0.010848576 -390.51706 0 517900 -390.51706 -390.51706 0.01515394 0.002247466 0.031632078 0.011582275 -390.51706 0 518000 -390.51706 -390.51706 -0.0021137418 -0.006567158 -0.0071723905 0.0073983232 -390.51706 0 518013 -390.51706 -390.51706 0.001146745 -0.012999731 -0.0032348359 0.019674802 -390.51706 0 Loop time of 0.27631 on 1 procs for 420 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517052167 -390.517063351 -390.517063351 Force two-norm initial, final = 0.0360105 2.90679e-05 Force max component initial, final = 0.0336686 2.37017e-05 Final line search alpha, max atom move = 1 2.37017e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2349 | 0.2349 | 0.2349 | 0.0 | 85.01 Neigh | 0.0029252 | 0.0029252 | 0.0029252 | 0.0 | 1.06 Comm | 0.0090084 | 0.0090084 | 0.0090084 | 0.0 | 3.26 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.15 Other | | 0.02895 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518013 -390.50469 -390.50469 63.200955 14.437206 17.663738 157.50192 -390.50469 0 518100 -390.50521 -390.50521 -5.310698 -4.9542904 -3.1355741 -7.8422296 -390.50521 0 518200 -390.50523 -390.50523 3.487895 4.8292366 3.1254991 2.5089493 -390.50523 0 518300 -390.50523 -390.50523 0.086801605 0.11646797 0.070671791 0.073265055 -390.50523 0 518400 -390.50523 -390.50523 -0.45444453 -0.62547364 -0.68177846 -0.056081475 -390.50523 0 518500 -390.50523 -390.50523 0.047184205 0.017934716 0.036053679 0.08756422 -390.50523 0 518600 -390.50523 -390.50523 0.0021743403 0.0047392772 0.0037137476 -0.001930004 -390.50523 0 518700 -390.50523 -390.50523 0.00072617734 0.0010291599 0.00030553449 0.00084383765 -390.50523 0 518800 -390.50523 -390.50523 6.0018226e-05 0.00023201507 -0.00016034694 0.00010838655 -390.50523 0 518900 -390.50523 -390.50523 1.2664469e-06 1.2604299e-06 1.6293045e-06 9.0960634e-07 -390.50523 0 519000 -390.50523 -390.50523 1.3257539e-08 3.2130056e-08 6.3801578e-08 -5.6159019e-08 -390.50523 0 519100 -390.50523 -390.50523 4.9794699e-10 2.1896083e-10 2.7307794e-10 1.0018022e-09 -390.50523 0 519149 -390.50523 -390.50523 -7.6119501e-10 -6.1448295e-10 3.773272e-09 -5.4423741e-09 -390.50523 0 Loop time of 0.86403 on 1 procs for 1136 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504691837 -390.505228581 -390.505228581 Force two-norm initial, final = 0.204042 8.06463e-12 Force max component initial, final = 0.189732 6.55546e-12 Final line search alpha, max atom move = 1 6.55546e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71895 | 0.71895 | 0.71895 | 0.0 | 83.21 Neigh | 0.021582 | 0.021582 | 0.021582 | 0.0 | 2.50 Comm | 0.025062 | 0.025062 | 0.025062 | 0.0 | 2.90 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.03 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.12 Other | | 0.09721 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519149 -390.47971 -390.47971 113.79843 24.894485 31.67895 284.82186 -390.47971 0 519200 -390.48126 -390.48126 -0.67268908 -1.8676145 3.9791482 -4.1296009 -390.48126 0 519300 -390.48133 -390.48133 -1.8016294 1.9881191 -3.4194587 -3.9735487 -390.48133 0 519400 -390.48133 -390.48133 2.2661283 1.8441785 3.1845139 1.7696926 -390.48133 0 519500 -390.48134 -390.48134 0.49626252 0.95890216 -0.53045166 1.0603371 -390.48134 0 519600 -390.48134 -390.48134 0.52102544 0.69798454 0.62461278 0.24047899 -390.48134 0 519700 -390.48134 -390.48134 -0.24930489 -0.04917266 0.11351923 -0.81226123 -390.48134 0 519800 -390.48134 -390.48134 0.0013049307 0.0012425775 -0.015675501 0.018347716 -390.48134 0 519810 -390.48134 -390.48134 0.003210538 0.0025598895 0.0042834113 0.0027883131 -390.48134 0 Loop time of 0.462748 on 1 procs for 661 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479713874 -390.48133582 -390.48133582 Force two-norm initial, final = 0.365438 1.47224e-05 Force max component initial, final = 0.34315 5.16189e-06 Final line search alpha, max atom move = 1 5.16189e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36351 | 0.36351 | 0.36351 | 0.0 | 78.56 Neigh | 0.037819 | 0.037819 | 0.037819 | 0.0 | 8.17 Comm | 0.016069 | 0.016069 | 0.016069 | 0.0 | 3.47 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.14 Other | | 0.04459 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519810 -390.44771 -390.44771 140.38915 36.180577 34.597761 350.3891 -390.44771 0 519900 -390.45024 -390.45024 23.997577 9.1917909 24.342661 38.458279 -390.45024 0 520000 -390.45033 -390.45033 6.4955103 2.6666122 7.2654167 9.5545018 -390.45033 0 520100 -390.45033 -390.45033 2.4417892 2.7740195 1.8965947 2.6547534 -390.45033 0 520200 -390.45033 -390.45033 0.9300848 0.925388 1.4720643 0.39280211 -390.45033 0 520300 -390.45033 -390.45033 -0.019859252 -0.034238462 -0.044989223 0.019649931 -390.45033 0 520400 -390.45033 -390.45033 0.0058027476 0.039991381 0.0085218246 -0.031104963 -390.45033 0 520500 -390.45033 -390.45033 -0.0089698891 -0.011224702 -0.0094388195 -0.0062461463 -390.45033 0 520514 -390.45033 -390.45033 -0.029349032 -0.031381886 -0.046645117 -0.010020093 -390.45033 0 Loop time of 0.523576 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.447707852 -390.450334723 -390.450334723 Force two-norm initial, final = 0.452228 6.89272e-05 Force max component initial, final = 0.422234 5.6229e-05 Final line search alpha, max atom move = 1 5.6229e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39925 | 0.39925 | 0.39925 | 0.0 | 76.25 Neigh | 0.053611 | 0.053611 | 0.053611 | 0.0 | 10.24 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 3.67 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.13 Other | | 0.05069 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520514 -390.41466 -390.41466 121.86114 19.825014 -7.5799415 353.33835 -390.41466 0 520600 -390.41728 -390.41728 -43.832045 -75.235374 -38.209644 -18.051118 -390.41728 0 520700 -390.41733 -390.41733 -24.16324 -49.561332 -20.460739 -2.4676484 -390.41733 0 520800 -390.41736 -390.41736 -1.7866794 -5.0701332 -0.24531574 -0.04458922 -390.41736 0 520900 -390.41736 -390.41736 0.13410788 0.19710467 0.11572222 0.089496752 -390.41736 0 521000 -390.41736 -390.41736 -0.19395613 -0.58878265 -0.45356501 0.46047926 -390.41736 0 521100 -390.41736 -390.41736 0.078238314 0.05649489 0.12001712 0.058202931 -390.41736 0 521200 -390.41736 -390.41736 -0.019254285 -0.047701827 -0.0077183735 -0.0023426537 -390.41736 0 521300 -390.41736 -390.41736 0.10245051 -0.074003579 0.20222977 0.17912534 -390.41736 0 521400 -390.41736 -390.41736 -3.3330098e-05 -0.0032230776 0.0044576486 -0.0013345613 -390.41736 0 521500 -390.41736 -390.41736 -7.1647453e-05 0.00083069959 -0.00065007579 -0.00039556615 -390.41736 0 521600 -390.41736 -390.41736 -0.00018664089 -0.00020746826 -0.00014115493 -0.00021129947 -390.41736 0 521700 -390.41736 -390.41736 -3.933699e-05 -4.3560553e-05 -7.2379282e-05 -2.0711337e-06 -390.41736 0 521800 -390.41736 -390.41736 -1.1127495e-07 -9.1493081e-09 -2.0004154e-07 -1.24634e-07 -390.41736 0 521900 -390.41736 -390.41736 -9.912929e-09 -1.1243355e-08 -1.5081135e-08 -3.4142963e-09 -390.41736 0 522000 -390.41736 -390.41736 2.751143e-10 4.2048732e-09 4.0669487e-10 -3.7862252e-09 -390.41736 0 522040 -390.41736 -390.41736 -3.093711e-09 -4.8672034e-09 1.0069076e-09 -5.4208373e-09 -390.41736 0 Loop time of 1.94086 on 1 procs for 1526 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414656639 -390.41736051 -390.41736051 Force two-norm initial, final = 0.453078 9.24569e-12 Force max component initial, final = 0.425907 6.53251e-12 Final line search alpha, max atom move = 1 6.53251e-12 Iterations, force evaluations = 1526 3052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5003 | 1.5003 | 1.5003 | 0.0 | 77.30 Neigh | 0.18355 | 0.18355 | 0.18355 | 0.0 | 9.46 Comm | 0.069662 | 0.069662 | 0.069662 | 0.0 | 3.59 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.02 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.08 Other | | 0.1854 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 337 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522040 -390.38447 -390.38447 141.88368 45.621929 -12.78255 392.81167 -390.38447 0 522100 -390.38715 -390.38715 16.378584 -3.7836053 11.098383 41.820976 -390.38715 0 522200 -390.38734 -390.38734 44.558665 33.004645 47.895923 52.775427 -390.38734 0 522300 -390.38739 -390.38739 3.2182272 9.743156 1.1263762 -1.2148507 -390.38739 0 522400 -390.38739 -390.38739 1.7141104 0.25560215 3.8223648 1.0643644 -390.38739 0 522500 -390.3874 -390.3874 -0.24612484 -0.63703829 0.028729813 -0.13006604 -390.3874 0 522600 -390.3874 -390.3874 0.078156426 0.40325502 -0.18009646 0.011310716 -390.3874 0 522700 -390.3874 -390.3874 0.6609129 0.50816809 -0.35680873 1.8313793 -390.3874 0 522800 -390.3874 -390.3874 -0.030499293 0.039949472 -0.066011619 -0.065435731 -390.3874 0 522900 -390.3874 -390.3874 -0.56422593 -0.30604456 -0.77111176 -0.61552146 -390.3874 0 523000 -390.3874 -390.3874 0.0080233832 -0.0084474183 0.041392296 -0.0088747279 -390.3874 0 523100 -390.3874 -390.3874 0.0090430487 -0.01085746 -0.037302055 0.075288661 -390.3874 0 523200 -390.3874 -390.3874 -0.0045543195 -0.0030749786 -0.012450569 0.0018625893 -390.3874 0 523300 -390.3874 -390.3874 -0.0079548308 -0.012227922 0.0049647192 -0.01660129 -390.3874 0 523400 -390.3874 -390.3874 -0.0027462172 -0.0089593513 0.00024414801 0.00047655176 -390.3874 0 523500 -390.3874 -390.3874 -0.0054233074 -0.0030523367 -0.0021631901 -0.011054395 -390.3874 0 523600 -390.3874 -390.3874 4.6681122e-07 -5.6085925e-05 1.9520998e-06 5.5534259e-05 -390.3874 0 523691 -390.3874 -390.3874 2.3173603e-07 -4.6624854e-07 2.569801e-07 9.0447652e-07 -390.3874 0 Loop time of 1.65613 on 1 procs for 1651 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.384465184 -390.387397473 -390.387397473 Force two-norm initial, final = 0.502597 1.51557e-09 Force max component initial, final = 0.473619 1.09029e-09 Final line search alpha, max atom move = 1 1.09029e-09 Iterations, force evaluations = 1651 3302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3192 | 1.3192 | 1.3192 | 0.0 | 79.65 Neigh | 0.09608 | 0.09608 | 0.09608 | 0.0 | 5.80 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 2.34 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.02 Modify | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 0.09 Other | | 0.2003 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 213 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523691 -390.36081 -390.36081 157.51762 94.451935 -2.3049179 380.40583 -390.36081 0 523700 -390.36237 -390.36237 -351.79443 -463.90445 -386.55202 -204.92682 -390.36237 0 523800 -390.36346 -390.36346 -95.454171 -19.754585 -162.00491 -104.60301 -390.36346 0 523900 -390.36355 -390.36355 2.5592706 6.5766675 1.7264642 -0.62531992 -390.36355 0 524000 -390.36357 -390.36357 2.0784398 4.1037503 2.5464062 -0.41483711 -390.36357 0 524100 -390.36357 -390.36357 0.026541588 -1.3551428 -0.88009424 2.3148618 -390.36357 0 524200 -390.36357 -390.36357 -0.013777555 -0.32398446 0.12733135 0.15532045 -390.36357 0 524300 -390.36357 -390.36357 0.29946999 0.41702938 0.2467389 0.23464167 -390.36357 0 524400 -390.36357 -390.36357 0.012067112 0.04834344 0.0075007433 -0.019642848 -390.36357 0 524500 -390.36357 -390.36357 0.030649215 -0.01831873 0.029711106 0.080555268 -390.36357 0 524600 -390.36357 -390.36357 -0.004963812 -0.007888589 0.00096305168 -0.0079658988 -390.36357 0 524700 -390.36357 -390.36357 -0.0043717711 -0.0018461168 -0.0084530422 -0.0028161542 -390.36357 0 524800 -390.36357 -390.36357 -0.0035457779 -0.0051407277 -0.0010714489 -0.0044251571 -390.36357 0 524900 -390.36357 -390.36357 -1.377423e-05 4.4613718e-06 8.805577e-06 -5.4589637e-05 -390.36357 0 525000 -390.36357 -390.36357 -3.1933302e-06 -4.3585787e-06 1.8039272e-06 -7.025339e-06 -390.36357 0 525100 -390.36357 -390.36357 -4.8326543e-07 4.4947184e-06 -1.1409392e-06 -4.8035755e-06 -390.36357 0 525200 -390.36357 -390.36357 -1.1736492e-09 7.142523e-08 -7.6750215e-08 1.8040369e-09 -390.36357 0 525300 -390.36357 -390.36357 8.5479067e-09 1.5656518e-08 5.8648323e-09 4.1223694e-09 -390.36357 0 525400 -390.36357 -390.36357 -3.9521026e-10 -8.5697735e-10 1.9802132e-09 -2.3088666e-09 -390.36357 0 525408 -390.36357 -390.36357 -7.8193302e-10 -1.1729373e-09 -1.4383022e-09 2.6544044e-10 -390.36357 0 Loop time of 1.36302 on 1 procs for 1717 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36081429 -390.36357149 -390.36357149 Force two-norm initial, final = 0.494771 2.80427e-12 Force max component initial, final = 0.458823 1.73583e-12 Final line search alpha, max atom move = 1 1.73583e-12 Iterations, force evaluations = 1717 3434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98639 | 0.98639 | 0.98639 | 0.0 | 72.37 Neigh | 0.1794 | 0.1794 | 0.1794 | 0.0 | 13.16 Comm | 0.079822 | 0.079822 | 0.079822 | 0.0 | 5.86 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.03 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.12 Other | | 0.1154 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 220 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525408 -390.34497 -390.34497 141.77259 80.285407 -2.0610194 347.0934 -390.34497 0 525500 -390.34685 -390.34685 20.895096 -17.571138 28.850118 51.406308 -390.34685 0 525600 -390.34699 -390.34699 9.9387379 11.707088 10.539835 7.5692911 -390.34699 0 525700 -390.347 -390.347 1.7977814 0.50867073 1.9134315 2.9712421 -390.347 0 525800 -390.34701 -390.34701 -0.45427599 -2.1896573 -0.021385558 0.84821487 -390.34701 0 525900 -390.34701 -390.34701 -0.70280978 -0.90776276 -0.4381539 -0.76251267 -390.34701 0 526000 -390.34701 -390.34701 0.096747597 0.088589518 0.12758889 0.074064384 -390.34701 0 526100 -390.34701 -390.34701 0.034150985 0.27539232 -0.011331117 -0.16160825 -390.34701 0 526200 -390.34701 -390.34701 0.011866082 0.012784992 0.010710707 0.012102548 -390.34701 0 526300 -390.34701 -390.34701 -0.002652838 -0.0024824122 -0.0027868794 -0.0026892225 -390.34701 0 526400 -390.34701 -390.34701 3.3663805e-05 0.001398277 -0.0006155437 -0.00068174187 -390.34701 0 526500 -390.34701 -390.34701 -1.7678696e-06 -1.3246965e-06 -2.7620963e-05 2.3642051e-05 -390.34701 0 526528 -390.34701 -390.34701 9.798883e-05 -0.00023408627 0.00033386694 0.00019418581 -390.34701 0 Loop time of 1.25075 on 1 procs for 1120 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.34497094 -390.347013358 -390.347013358 Force two-norm initial, final = 0.447298 5.54257e-07 Force max component initial, final = 0.4188 4.03055e-07 Final line search alpha, max atom move = 1 4.03055e-07 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9795 | 0.9795 | 0.9795 | 0.0 | 78.31 Neigh | 0.092944 | 0.092944 | 0.092944 | 0.0 | 7.43 Comm | 0.030241 | 0.030241 | 0.030241 | 0.0 | 2.42 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.08 Other | | 0.1468 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 274 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526528 -390.33319 -390.33319 63.16625 40.476371 -38.878141 187.90052 -390.33319 0 526600 -390.334 -390.334 5.7176605 4.0561917 7.4765543 5.6202356 -390.334 0 526700 -390.33401 -390.33401 -1.1781324 0.98912508 -2.2795996 -2.2439226 -390.33401 0 526800 -390.33402 -390.33402 -0.14939124 -0.012061843 -0.2389506 -0.19716129 -390.33402 0 526900 -390.33402 -390.33402 0.12135073 -0.90347036 1.4512336 -0.18371105 -390.33402 0 527000 -390.33402 -390.33402 0.39872842 0.47956841 0.29264623 0.42397061 -390.33402 0 527100 -390.33402 -390.33402 -0.0092553812 -0.0058303383 -0.0060643544 -0.015871451 -390.33402 0 527200 -390.33402 -390.33402 0.14793214 0.15303524 0.30252431 -0.011763126 -390.33402 0 527300 -390.33402 -390.33402 0.0021550069 0.0055970292 -0.00043572904 0.0013037204 -390.33402 0 527400 -390.33402 -390.33402 0.0040847629 0.0049025852 0.0061391609 0.0012125425 -390.33402 0 527492 -390.33402 -390.33402 0.001757791 0.0014797081 0.0031215001 0.0006721649 -390.33402 0 Loop time of 1.01179 on 1 procs for 964 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333189139 -390.334024308 -390.334024308 Force two-norm initial, final = 0.252813 4.60109e-06 Force max component initial, final = 0.226799 3.7686e-06 Final line search alpha, max atom move = 1 3.7686e-06 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79278 | 0.79278 | 0.79278 | 0.0 | 78.35 Neigh | 0.064996 | 0.064996 | 0.064996 | 0.0 | 6.42 Comm | 0.02587 | 0.02587 | 0.02587 | 0.0 | 2.56 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.10 Other | | 0.127 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527492 -390.32342 -390.32342 70.151421 78.06672 -30.180286 162.56783 -390.32342 0 527500 -390.32387 -390.32387 -22.010721 -17.208078 -20.356894 -28.467192 -390.32387 0 527600 -390.324 -390.324 7.1713763 13.206098 -7.1410898 15.44912 -390.324 0 527700 -390.32401 -390.32401 9.5854798 15.011759 5.3574501 8.3872306 -390.32401 0 527800 -390.32401 -390.32401 -0.29696824 0.048600112 -0.73927655 -0.20022829 -390.32401 0 527900 -390.32401 -390.32401 0.64257577 -0.78185694 2.3445877 0.36499658 -390.32401 0 528000 -390.32401 -390.32401 -0.099943025 -0.033789659 -0.25142965 -0.014609763 -390.32401 0 528100 -390.32401 -390.32401 0.0066106221 0.022696948 0.030016815 -0.032881896 -390.32401 0 528200 -390.32401 -390.32401 -0.0066322508 0.033009794 -0.037383258 -0.015523289 -390.32401 0 528300 -390.32401 -390.32401 0.0038121845 0.0043425173 0.0037035281 0.0033905082 -390.32401 0 528400 -390.32401 -390.32401 -0.00018918476 -0.00033277888 -3.2388553e-05 -0.00020238685 -390.32401 0 528500 -390.32401 -390.32401 -4.2192721e-06 7.7633854e-07 -9.342364e-06 -4.0917907e-06 -390.32401 0 528600 -390.32401 -390.32401 4.0641639e-07 3.9426095e-07 4.7046296e-07 3.5452525e-07 -390.32401 0 528651 -390.32401 -390.32401 5.4104056e-08 3.5526294e-08 4.3163804e-08 8.3622072e-08 -390.32401 0 Loop time of 1.59274 on 1 procs for 1159 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.323420601 -390.324013623 -390.324013623 Force two-norm initial, final = 0.23282 1.23678e-10 Force max component initial, final = 0.19625 1.00945e-10 Final line search alpha, max atom move = 1 1.00945e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2834 | 1.2834 | 1.2834 | 0.0 | 80.58 Neigh | 0.048129 | 0.048129 | 0.048129 | 0.0 | 3.02 Comm | 0.059794 | 0.059794 | 0.059794 | 0.0 | 3.75 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.08 Other | | 0.1999 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 123 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528651 -390.31717 -390.31717 84.578732 120.37999 -17.941391 151.2976 -390.31717 0 528700 -390.31753 -390.31753 25.798804 12.669458 59.764134 4.9628187 -390.31753 0 528800 -390.31759 -390.31759 -9.2643559 -10.667387 -7.8837658 -9.2419152 -390.31759 0 528900 -390.3176 -390.3176 -2.4888912 0.17429898 -7.8274314 0.18645892 -390.3176 0 529000 -390.3176 -390.3176 0.81246652 0.36680251 0.70863992 1.3619571 -390.3176 0 529100 -390.3176 -390.3176 -0.022779709 0.27635878 -0.2677307 -0.076967204 -390.3176 0 529200 -390.3176 -390.3176 -0.087885888 -0.15794831 0.072937409 -0.17864676 -390.3176 0 529300 -390.3176 -390.3176 0.053647345 0.12352798 0.019083573 0.018330481 -390.3176 0 529400 -390.3176 -390.3176 -0.0060738441 -0.0050327475 -0.0018227799 -0.011366005 -390.3176 0 529500 -390.3176 -390.3176 0.00034660827 -0.00093785583 0.0026547586 -0.00067707794 -390.3176 0 529545 -390.3176 -390.3176 -3.4814363e-05 0.00029959152 -9.0459831e-05 -0.00031357477 -390.3176 0 Loop time of 0.939219 on 1 procs for 894 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.31717303 -390.317604212 -390.317604212 Force two-norm initial, final = 0.243235 8.14104e-07 Force max component initial, final = 0.182669 3.78601e-07 Final line search alpha, max atom move = 1 3.78601e-07 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72508 | 0.72508 | 0.72508 | 0.0 | 77.20 Neigh | 0.09367 | 0.09367 | 0.09367 | 0.0 | 9.97 Comm | 0.026876 | 0.026876 | 0.026876 | 0.0 | 2.86 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.12 Other | | 0.09229 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 142 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529545 -390.31526 -390.31526 87.154913 158.04419 -12.911381 116.33193 -390.31526 0 529600 -390.31547 -390.31547 25.823086 29.566077 16.996735 30.906446 -390.31547 0 529700 -390.3155 -390.3155 -1.8598165 -0.83174944 -4.125773 -0.62192699 -390.3155 0 529800 -390.3155 -390.3155 -0.20237349 -0.092292964 -0.42229447 -0.092533031 -390.3155 0 529900 -390.3155 -390.3155 -0.5186103 -0.32803987 -0.96227557 -0.26551547 -390.3155 0 530000 -390.3155 -390.3155 0.3175343 0.22816836 0.47013784 0.2542967 -390.3155 0 530100 -390.3155 -390.3155 -0.003380058 0.0079879338 -0.020704906 0.0025767983 -390.3155 0 530114 -390.3155 -390.3155 0.011910366 -0.02518851 0.027024981 0.033894626 -390.3155 0 Loop time of 0.619539 on 1 procs for 569 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315261775 -390.315501811 -390.315501811 Force two-norm initial, final = 0.242159 6.19706e-05 Force max component initial, final = 0.190839 4.09305e-05 Final line search alpha, max atom move = 1 4.09305e-05 Iterations, force evaluations = 569 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46008 | 0.46008 | 0.46008 | 0.0 | 74.26 Neigh | 0.088356 | 0.088356 | 0.088356 | 0.0 | 14.26 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 2.84 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.11 Other | | 0.05272 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 79 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530114 -390.31508 -390.31508 2.8499764 1.4628094 -10.581296 17.668416 -390.31508 0 530200 -390.31509 -390.31509 -2.6202742 -2.7154362 -3.7198586 -1.4255277 -390.31509 0 530300 -390.31509 -390.31509 -0.27643231 -0.25774554 -0.46649144 -0.10505993 -390.31509 0 530400 -390.31509 -390.31509 0.038994012 -0.018132688 0.079339143 0.055775581 -390.31509 0 530500 -390.31509 -390.31509 -0.012343783 0.0027330166 -0.0043078411 -0.035456523 -390.31509 0 530570 -390.31509 -390.31509 -0.0016026951 -0.0034970659 0.00098486926 -0.0022958888 -390.31509 0 Loop time of 0.46463 on 1 procs for 456 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315083003 -390.315089534 -390.315089534 Force two-norm initial, final = 0.0268708 5.52676e-06 Force max component initial, final = 0.0213373 4.22324e-06 Final line search alpha, max atom move = 1 4.22324e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38493 | 0.38493 | 0.38493 | 0.0 | 82.85 Neigh | 0.010493 | 0.010493 | 0.010493 | 0.0 | 2.26 Comm | 0.012566 | 0.012566 | 0.012566 | 0.0 | 2.70 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.056 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530570 -390.31447 -390.31447 -4.1370602 10.480293 -7.5259736 -15.3655 -390.31447 0 530600 -390.31447 -390.31447 -1.4124882 -2.1599199 -0.13900339 -1.9385413 -390.31447 0 530700 -390.31447 -390.31447 1.9021725 1.8039938 2.7595084 1.1430153 -390.31447 0 530800 -390.31447 -390.31447 -0.072884941 0.034470375 0.43720926 -0.69033446 -390.31447 0 530900 -390.31447 -390.31447 0.27642422 0.37565041 0.067333388 0.38628886 -390.31447 0 531000 -390.31447 -390.31447 0.0098702859 0.13717712 -0.042014397 -0.065551866 -390.31447 0 531076 -390.31447 -390.31447 -0.028559979 -0.046291337 -0.016368287 -0.023020312 -390.31447 0 Loop time of 0.476975 on 1 procs for 506 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.314465062 -390.314471136 -390.314471136 Force two-norm initial, final = 0.0249923 7.30109e-05 Force max component initial, final = 0.0185563 5.59023e-05 Final line search alpha, max atom move = 1 5.59023e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39931 | 0.39931 | 0.39931 | 0.0 | 83.72 Neigh | 0.018834 | 0.018834 | 0.018834 | 0.0 | 3.95 Comm | 0.013232 | 0.013232 | 0.013232 | 0.0 | 2.77 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.13 Other | | 0.04488 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531076 -390.31511 -390.31511 -74.004752 -124.53634 -3.4702119 -94.007705 -390.31511 0 531100 -390.31523 -390.31523 58.059798 77.591824 37.894976 58.692594 -390.31523 0 531200 -390.31527 -390.31527 1.2590796 3.9057982 -4.142792 4.0142325 -390.31527 0 531300 -390.31528 -390.31528 -5.8486555 -9.9667786 1.5117233 -9.0909112 -390.31528 0 531400 -390.31528 -390.31528 -1.8958535 -1.8691804 -2.227446 -1.5909342 -390.31528 0 531500 -390.31528 -390.31528 -4.4156723 -5.976879 -1.8250932 -5.4450447 -390.31528 0 531600 -390.31528 -390.31528 -0.068082614 0.13720937 -0.11830476 -0.22315246 -390.31528 0 531700 -390.31528 -390.31528 -0.0032475231 0.016590572 -0.04379775 0.017464609 -390.31528 0 531800 -390.31528 -390.31528 -0.10786836 -0.15072582 -0.092952409 -0.079926863 -390.31528 0 531900 -390.31528 -390.31528 0.001211635 0.0020253953 0.00077629885 0.00083321089 -390.31528 0 532000 -390.31528 -390.31528 1.2252718e-05 -2.6675968e-05 5.5750479e-05 7.6836443e-06 -390.31528 0 532100 -390.31528 -390.31528 -2.9646905e-06 -2.41885e-06 2.5996721e-06 -9.0748938e-06 -390.31528 0 532200 -390.31528 -390.31528 6.7671567e-08 3.189481e-07 2.3331467e-07 -3.4924807e-07 -390.31528 0 532247 -390.31528 -390.31528 -3.4662945e-09 4.7751751e-09 -3.3931997e-09 -1.1780859e-08 -390.31528 0 Loop time of 1.13223 on 1 procs for 1171 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315109715 -390.315276919 -390.315276919 Force two-norm initial, final = 0.192133 1.81055e-11 Force max component initial, final = 0.150396 1.42263e-11 Final line search alpha, max atom move = 1 1.42263e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95795 | 0.95795 | 0.95795 | 0.0 | 84.61 Neigh | 0.013352 | 0.013352 | 0.013352 | 0.0 | 1.18 Comm | 0.029959 | 0.029959 | 0.029959 | 0.0 | 2.65 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.12 Other | | 0.1294 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532247 -390.32014 -390.32014 -82.594369 -111.895 0.69171303 -136.57982 -390.32014 0 532300 -390.32046 -390.32046 -10.648113 -15.400881 -7.0521589 -9.4912992 -390.32046 0 532400 -390.32048 -390.32048 0.6709347 -2.0274065 4.8021329 -0.76192222 -390.32048 0 532500 -390.32049 -390.32049 -1.9886136 -4.0844079 1.6015089 -3.4829417 -390.32049 0 532600 -390.32049 -390.32049 0.79760801 0.46358338 1.5294207 0.39981997 -390.32049 0 532700 -390.32049 -390.32049 0.703809 0.95259833 0.7141768 0.44465188 -390.32049 0 532800 -390.32049 -390.32049 -0.036364786 -0.10905108 0.24722444 -0.24726772 -390.32049 0 532900 -390.32049 -390.32049 -0.0028262487 -0.04853307 0.024008046 0.016046278 -390.32049 0 533000 -390.32049 -390.32049 -0.0025034076 -0.00096539608 -0.0012993506 -0.005245476 -390.32049 0 533100 -390.32049 -390.32049 -0.0010562486 -0.0029957875 -0.00065127073 0.00047831253 -390.32049 0 533200 -390.32049 -390.32049 -5.6298231e-05 1.9064635e-05 -8.2058024e-05 -0.0001059013 -390.32049 0 533300 -390.32049 -390.32049 -1.0626819e-05 -2.4294879e-05 -9.2816726e-06 1.696096e-06 -390.32049 0 533400 -390.32049 -390.32049 -1.7222939e-08 2.3645623e-09 2.0046956e-08 -7.4080335e-08 -390.32049 0 533404 -390.32049 -390.32049 -2.0078291e-08 -2.1735048e-08 -2.0443588e-08 -1.8056239e-08 -390.32049 0 Loop time of 1.28402 on 1 procs for 1157 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320139425 -390.320491535 -390.320491535 Force two-norm initial, final = 0.220753 5.85036e-11 Force max component initial, final = 0.164921 2.62436e-11 Final line search alpha, max atom move = 1 2.62436e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 84.52 Neigh | 0.0089707 | 0.0089707 | 0.0089707 | 0.0 | 0.70 Comm | 0.041398 | 0.041398 | 0.041398 | 0.0 | 3.22 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.10 Other | | 0.1468 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533404 -390.32897 -390.32897 -70.991325 -65.150547 6.2364345 -154.05986 -390.32897 0 533500 -390.3295 -390.3295 20.834243 22.482316 29.702022 10.31839 -390.3295 0 533600 -390.32952 -390.32952 5.2351863 4.3007885 7.5142712 3.8904992 -390.32952 0 533700 -390.32952 -390.32952 0.18726343 -0.2399659 0.78403716 0.017719034 -390.32952 0 533800 -390.32952 -390.32952 0.30860232 0.24782631 0.30145983 0.37652083 -390.32952 0 533900 -390.32952 -390.32952 0.05858424 0.021607535 0.10750287 0.04664231 -390.32952 0 534000 -390.32952 -390.32952 -0.058625222 -0.20582515 -0.075854789 0.10580427 -390.32952 0 534100 -390.32952 -390.32952 -0.01900635 -0.0066297666 -0.025391313 -0.02499797 -390.32952 0 534200 -390.32952 -390.32952 0.10183219 0.030511047 0.19070994 0.084275583 -390.32952 0 534300 -390.32952 -390.32952 0.0008765072 0.0039199731 -0.0045160041 0.0032255525 -390.32952 0 534400 -390.32952 -390.32952 9.8994185e-05 0.00018120608 -4.5763615e-05 0.00016154009 -390.32952 0 534500 -390.32952 -390.32952 -4.6121448e-06 -6.3884225e-05 8.0980061e-05 -3.0932271e-05 -390.32952 0 534600 -390.32952 -390.32952 4.6743183e-08 1.2965389e-07 9.9068926e-09 6.687671e-10 -390.32952 0 534700 -390.32952 -390.32952 1.0002678e-07 1.9508306e-07 -4.0389337e-08 1.453866e-07 -390.32952 0 534759 -390.32952 -390.32952 -3.8866664e-09 -8.310019e-09 -5.8455688e-09 2.4955885e-09 -390.32952 0 Loop time of 1.33934 on 1 procs for 1355 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.328967227 -390.329522428 -390.329522428 Force two-norm initial, final = 0.21361 1.76167e-11 Force max component initial, final = 0.186002 1.00318e-11 Final line search alpha, max atom move = 1 1.00318e-11 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 83.22 Neigh | 0.015271 | 0.015271 | 0.015271 | 0.0 | 1.14 Comm | 0.062258 | 0.062258 | 0.062258 | 0.0 | 4.65 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.11 Other | | 0.1454 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534759 -390.34104 -390.34104 -58.682506 -28.829784 17.338529 -164.55626 -390.34104 0 534800 -390.3417 -390.3417 12.360105 -7.6067578 25.246412 19.44066 -390.3417 0 534900 -390.34177 -390.34177 2.2084671 -2.4231396 7.2579179 1.7906229 -390.34177 0 535000 -390.34177 -390.34177 0.78747087 1.0777426 0.64523604 0.63943398 -390.34177 0 535100 -390.34177 -390.34177 0.46483034 0.3526116 0.50238488 0.53949453 -390.34177 0 535200 -390.34177 -390.34177 -0.011744004 -0.00948827 -0.017124875 -0.008618866 -390.34177 0 535300 -390.34177 -390.34177 0.0088562911 0.0098684503 0.0069206137 0.0097798092 -390.34177 0 535400 -390.34177 -390.34177 0.0013177386 0.0018691154 0.00087629982 0.0012078006 -390.34177 0 535500 -390.34177 -390.34177 0.00080432666 0.00065928083 0.0010035885 0.00075011062 -390.34177 0 535600 -390.34177 -390.34177 7.077673e-05 6.5540586e-05 8.882783e-05 5.7961774e-05 -390.34177 0 535700 -390.34177 -390.34177 4.0021341e-06 5.607247e-06 -5.017809e-06 1.1416964e-05 -390.34177 0 535800 -390.34177 -390.34177 7.1034855e-07 -3.8656575e-06 4.5711343e-06 1.4255688e-06 -390.34177 0 535900 -390.34177 -390.34177 2.0917754e-07 2.1419929e-07 1.713893e-07 2.4194403e-07 -390.34177 0 535913 -390.34177 -390.34177 -4.7653846e-09 -6.719799e-09 -5.8997897e-09 -1.676565e-09 -390.34177 0 Loop time of 1.1668 on 1 procs for 1154 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.341036464 -390.341774593 -390.341774593 Force two-norm initial, final = 0.217614 1.921e-11 Force max component initial, final = 0.198645 8.11067e-12 Final line search alpha, max atom move = 1 8.11067e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9129 | 0.9129 | 0.9129 | 0.0 | 78.24 Neigh | 0.069931 | 0.069931 | 0.069931 | 0.0 | 5.99 Comm | 0.059929 | 0.059929 | 0.059929 | 0.0 | 5.14 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.11 Other | | 0.1225 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535913 -390.3558 -390.3558 -67.295417 -24.830969 16.054727 -193.11001 -390.3558 0 536000 -390.35691 -390.35691 -20.207931 -21.504394 -22.781844 -16.337555 -390.35691 0 536100 -390.35695 -390.35695 3.8994876 4.4659935 5.5993994 1.6330701 -390.35695 0 536200 -390.35696 -390.35696 -0.76793235 -3.7678906 1.292669 0.17142454 -390.35696 0 536300 -390.35696 -390.35696 1.3215613 1.3400065 1.442472 1.1822055 -390.35696 0 536400 -390.35696 -390.35696 -0.043003196 0.19945247 -0.14213973 -0.18632233 -390.35696 0 536500 -390.35696 -390.35696 0.5874915 0.57701235 0.67572092 0.50974121 -390.35696 0 536600 -390.35696 -390.35696 -0.00081989957 -0.0046734682 0.001899065 0.00031470449 -390.35696 0 536700 -390.35696 -390.35696 0.0010884926 0.002300391 0.0019249565 -0.00095986957 -390.35696 0 536800 -390.35696 -390.35696 0.00015551517 0.00017772641 0.00078365334 -0.00049483425 -390.35696 0 536900 -390.35696 -390.35696 0.00099513746 0.0011735896 0.0028912877 -0.0010794648 -390.35696 0 537000 -390.35696 -390.35696 6.7261107e-05 -0.00034081569 0.00035943966 0.00018315935 -390.35696 0 537100 -390.35696 -390.35696 2.4294359e-05 -3.5567456e-05 6.6533712e-05 4.191682e-05 -390.35696 0 537200 -390.35696 -390.35696 3.1723143e-06 8.2890966e-06 3.2970048e-07 8.9814579e-07 -390.35696 0 537300 -390.35696 -390.35696 8.5261428e-09 -1.4516855e-09 3.6331271e-08 -9.3011574e-09 -390.35696 0 537400 -390.35696 -390.35696 1.2991125e-08 5.5293965e-09 1.5150606e-08 1.8293372e-08 -390.35696 0 537500 -390.35696 -390.35696 4.0969942e-09 5.3052687e-09 5.0708034e-09 1.9149105e-09 -390.35696 0 537549 -390.35696 -390.35696 -6.4044144e-09 -9.6287658e-09 4.9906335e-10 -1.0083541e-08 -390.35696 0 Loop time of 1.75319 on 1 procs for 1636 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355799088 -390.356957876 -390.356957876 Force two-norm initial, final = 0.254408 1.73329e-11 Force max component initial, final = 0.233079 1.21712e-11 Final line search alpha, max atom move = 1 1.21712e-11 Iterations, force evaluations = 1636 3272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.482 | 1.482 | 1.482 | 0.0 | 84.53 Neigh | 0.030298 | 0.030298 | 0.030298 | 0.0 | 1.73 Comm | 0.0698 | 0.0698 | 0.0698 | 0.0 | 3.98 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.02 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.09 Other | | 0.1691 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537549 -390.37605 -390.37605 -108.13118 -88.455304 -2.6369208 -233.30132 -390.37605 0 537600 -390.37753 -390.37753 -6.3358943 -49.706219 33.265111 -2.566575 -390.37753 0 537700 -390.37759 -390.37759 -4.0743578 -6.66623 -3.6028292 -1.9540143 -390.37759 0 537800 -390.37759 -390.37759 -2.078365 -2.8845345 -1.7326489 -1.6179116 -390.37759 0 537900 -390.3776 -390.3776 -0.0072190587 0.071820483 -0.027695618 -0.065782042 -390.3776 0 538000 -390.3776 -390.3776 0.053756109 0.08740797 -0.13159651 0.20545687 -390.3776 0 538100 -390.3776 -390.3776 -0.10306327 -0.12015684 0.23902302 -0.428056 -390.3776 0 538200 -390.3776 -390.3776 -0.048316656 -0.055030605 -0.094493805 0.0045744421 -390.3776 0 538300 -390.3776 -390.3776 -0.045961489 -0.052241707 -0.043051081 -0.04259168 -390.3776 0 538400 -390.3776 -390.3776 -0.00023757358 -0.00030366833 -0.00017048344 -0.00023856897 -390.3776 0 538500 -390.3776 -390.3776 -3.0911285e-05 -2.1097193e-05 -1.0884538e-05 -6.0752126e-05 -390.3776 0 538600 -390.3776 -390.3776 -5.2065379e-08 3.1780661e-06 -2.882612e-06 -4.5165022e-07 -390.3776 0 538700 -390.3776 -390.3776 1.2062014e-08 -7.1691138e-08 2.8634719e-08 7.9242459e-08 -390.3776 0 538711 -390.3776 -390.3776 2.5526043e-09 1.9383918e-08 -4.8217795e-08 3.649169e-08 -390.3776 0 Loop time of 1.09569 on 1 procs for 1162 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.376048196 -390.377598362 -390.377598362 Force two-norm initial, final = 0.322443 8.14977e-11 Force max component initial, final = 0.281528 5.81664e-11 Final line search alpha, max atom move = 1 5.81664e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89705 | 0.89705 | 0.89705 | 0.0 | 81.87 Neigh | 0.043077 | 0.043077 | 0.043077 | 0.0 | 3.93 Comm | 0.042519 | 0.042519 | 0.042519 | 0.0 | 3.88 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.10 Other | | 0.1117 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538711 -390.40163 -390.40163 -68.901524 -22.670819 16.022431 -200.05618 -390.40163 0 538800 -390.40326 -390.40326 -16.165329 -6.4177093 -21.809723 -20.268556 -390.40326 0 538900 -390.40334 -390.40334 -2.5426952 -6.4524096 -5.1883236 4.0126478 -390.40334 0 539000 -390.40336 -390.40336 -0.230448 0.2408396 -0.30349331 -0.62869029 -390.40336 0 539100 -390.40336 -390.40336 0.12645933 -0.074452042 0.16314121 0.29068884 -390.40336 0 539200 -390.40336 -390.40336 0.55464804 0.19671667 0.86308154 0.60414591 -390.40336 0 539300 -390.40336 -390.40336 -0.049887603 -0.075894093 -0.013608154 -0.060160562 -390.40336 0 539400 -390.40336 -390.40336 -0.026597924 -0.017823588 -0.015534472 -0.046435711 -390.40336 0 539500 -390.40336 -390.40336 -0.010915059 -0.0058982484 -0.0072280143 -0.019618913 -390.40336 0 539600 -390.40336 -390.40336 0.0093585296 -0.00082377719 0.0032434313 0.025655935 -390.40336 0 539700 -390.40336 -390.40336 -0.0073852812 -0.026507188 0.0053491999 -0.00099785515 -390.40336 0 539800 -390.40336 -390.40336 -0.00043639094 -0.0011960068 9.6106327e-06 -0.00012277663 -390.40336 0 539810 -390.40336 -390.40336 -0.0045952151 -0.003744196 -0.0054707664 -0.004570683 -390.40336 0 Loop time of 0.840119 on 1 procs for 1099 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401628945 -390.403364714 -390.403364714 Force two-norm initial, final = 0.268545 1.07887e-05 Force max component initial, final = 0.241362 6.59737e-06 Final line search alpha, max atom move = 1 6.59737e-06 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6725 | 0.6725 | 0.6725 | 0.0 | 80.05 Neigh | 0.050668 | 0.050668 | 0.050668 | 0.0 | 6.03 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 3.10 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.13 Other | | 0.08961 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 164 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539810 -390.43229 -390.43229 -181.51901 -73.2646 -14.899977 -456.39245 -390.43229 0 539900 -390.4356 -390.4356 31.046283 18.944179 28.346201 45.848469 -390.4356 0 540000 -390.43572 -390.43572 -0.83016202 -2.5911724 0.87190904 -0.77122271 -390.43572 0 540100 -390.43573 -390.43573 0.21852597 0.30112195 0.18448919 0.16996676 -390.43573 0 540200 -390.43573 -390.43573 0.34379986 -0.35552023 0.98201882 0.40490101 -390.43573 0 540300 -390.43573 -390.43573 0.04363062 0.043233685 -0.010712382 0.098370558 -390.43573 0 540400 -390.43573 -390.43573 -0.0095526649 -0.010938274 -0.0057385401 -0.01198118 -390.43573 0 540500 -390.43573 -390.43573 -0.007895166 -0.0036980264 -0.0052595023 -0.014727969 -390.43573 0 540600 -390.43573 -390.43573 -0.011873476 -0.012167972 -0.018464294 -0.0049881605 -390.43573 0 540700 -390.43573 -390.43573 0.0016492752 0.0063180443 -0.0026301757 0.0012599572 -390.43573 0 540800 -390.43573 -390.43573 -0.0001357599 0.0042321236 -0.0016102619 -0.0030291413 -390.43573 0 540829 -390.43573 -390.43573 -0.00080140333 0.0030026815 -0.00023336617 -0.0051735253 -390.43573 0 Loop time of 0.853351 on 1 procs for 1019 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.432291402 -390.435726576 -390.435726576 Force two-norm initial, final = 0.575249 9.27129e-06 Force max component initial, final = 0.550458 6.24226e-06 Final line search alpha, max atom move = 1 6.24226e-06 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65276 | 0.65276 | 0.65276 | 0.0 | 76.49 Neigh | 0.10496 | 0.10496 | 0.10496 | 0.0 | 12.30 Comm | 0.0245 | 0.0245 | 0.0245 | 0.0 | 2.87 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.11 Other | | 0.06998 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 139 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540829 -390.46773 -390.46773 -196.23825 -73.100649 -42.503653 -473.11045 -390.46773 0 540900 -390.47104 -390.47104 -26.507738 -54.785523 -5.9322793 -18.805413 -390.47104 0 541000 -390.4712 -390.4712 -0.45916461 0.54938504 -0.40823598 -1.5186429 -390.4712 0 541100 -390.4712 -390.4712 -0.33596743 -0.96178065 -0.32394738 0.27782573 -390.4712 0 541200 -390.4712 -390.4712 1.0321578 1.5085783 1.3004013 0.2874938 -390.4712 0 541300 -390.47121 -390.47121 -0.10818476 -0.15614064 0.062644571 -0.2310582 -390.47121 0 541400 -390.47121 -390.47121 -0.1404201 -0.067466978 -0.12370049 -0.23009283 -390.47121 0 541500 -390.47121 -390.47121 0.051485745 0.08264028 0.08057842 -0.0087614643 -390.47121 0 541600 -390.47121 -390.47121 -0.04606901 -0.002503413 -0.071653201 -0.064050417 -390.47121 0 541700 -390.47121 -390.47121 0.0027979123 -0.0094198647 0.0056095151 0.012204087 -390.47121 0 541800 -390.47121 -390.47121 0.00055441437 0.00049216855 0.0012245976 -5.3523034e-05 -390.47121 0 541900 -390.47121 -390.47121 -0.0019026865 -0.0019400838 -0.0022938701 -0.0014741055 -390.47121 0 542000 -390.47121 -390.47121 5.4199557e-07 4.2914475e-06 -1.2316653e-07 -2.5422943e-06 -390.47121 0 542100 -390.47121 -390.47121 3.7194633e-06 1.2595276e-05 1.0901714e-05 -1.23386e-05 -390.47121 0 542200 -390.47121 -390.47121 -7.9189664e-08 1.5518075e-06 -1.0248709e-06 -7.6450561e-07 -390.47121 0 542300 -390.47121 -390.47121 -6.3970115e-08 -8.829351e-08 -5.5046724e-08 -4.8570111e-08 -390.47121 0 542385 -390.47121 -390.47121 -1.1733848e-09 -2.2366128e-09 -4.1201955e-09 2.836654e-09 -390.47121 0 Loop time of 1.39316 on 1 procs for 1556 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46772804 -390.471205447 -390.471205447 Force two-norm initial, final = 0.596493 6.91578e-12 Force max component initial, final = 0.570401 4.96478e-12 Final line search alpha, max atom move = 1 4.96478e-12 Iterations, force evaluations = 1556 3112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 78.42 Neigh | 0.090494 | 0.090494 | 0.090494 | 0.0 | 6.50 Comm | 0.046825 | 0.046825 | 0.046825 | 0.0 | 3.36 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.10 Other | | 0.1616 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542385 -390.50078 -390.50078 -181.23883 -63.508195 -30.252628 -449.95567 -390.50078 0 542400 -390.50289 -390.50289 -85.68014 -97.518301 3.0074604 -162.52958 -390.50289 0 542500 -390.5034 -390.5034 4.6209394 5.927439 8.341288 -0.4059089 -390.5034 0 542600 -390.50343 -390.50343 -2.2541623 -0.98973363 -5.0281221 -0.74463131 -390.50343 0 542700 -390.50344 -390.50344 0.74508345 1.1103466 0.6959884 0.42891533 -390.50344 0 542800 -390.50344 -390.50344 1.448381 1.1541537 1.51334 1.6776494 -390.50344 0 542900 -390.50344 -390.50344 -0.15440118 -0.67051602 0.13881671 0.068495783 -390.50344 0 543000 -390.50344 -390.50344 0.027282546 0.02296822 0.097602159 -0.038722742 -390.50344 0 543100 -390.50344 -390.50344 0.023809715 -0.0094551767 0.032730755 0.048153568 -390.50344 0 543200 -390.50344 -390.50344 0.044607558 0.048290697 0.044206348 0.04132563 -390.50344 0 543230 -390.50344 -390.50344 0.0075641362 0.0045541576 0.0047815534 0.013356698 -390.50344 0 Loop time of 0.746875 on 1 procs for 845 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500783431 -390.503439165 -390.503439165 Force two-norm initial, final = 0.562753 2.20129e-05 Force max component initial, final = 0.542274 1.61021e-05 Final line search alpha, max atom move = 1 1.61021e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6046 | 0.6046 | 0.6046 | 0.0 | 80.95 Neigh | 0.046905 | 0.046905 | 0.046905 | 0.0 | 6.28 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 2.91 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.13 Other | | 0.07252 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543230 -390.52468 -390.52468 -121.12356 -41.140634 -15.336482 -306.89355 -390.52468 0 543300 -390.52574 -390.52574 -8.6739713 -6.4367689 -2.3941716 -17.190973 -390.52574 0 543400 -390.52581 -390.52581 1.8508435 4.8633943 3.7628681 -3.0737319 -390.52581 0 543500 -390.52581 -390.52581 1.0764163 1.0570425 0.7261251 1.4460812 -390.52581 0 543600 -390.52581 -390.52581 0.76030418 0.83442776 1.7419677 -0.29548287 -390.52581 0 543700 -390.52581 -390.52581 -0.025166553 -0.043560159 0.026947293 -0.058886793 -390.52581 0 543800 -390.52581 -390.52581 0.10337535 -0.0038426392 0.33169584 -0.017727147 -390.52581 0 543900 -390.52581 -390.52581 -0.025388516 -0.034299232 -0.047217013 0.0053506976 -390.52581 0 544000 -390.52581 -390.52581 0.00083116409 -0.001977941 -0.0005985751 0.0050700084 -390.52581 0 544100 -390.52581 -390.52581 0.00091994373 0.004648241 -0.00051445387 -0.0013739559 -390.52581 0 544200 -390.52581 -390.52581 0.0035775572 0.0029288549 0.0022683129 0.0055355038 -390.52581 0 544300 -390.52581 -390.52581 -5.507215e-05 -0.00010889699 -0.0001615789 0.00010525944 -390.52581 0 544400 -390.52581 -390.52581 -3.5964673e-06 3.3575307e-05 -3.9409527e-05 -4.9551815e-06 -390.52581 0 544495 -390.52581 -390.52581 -0.00021767443 -0.00030274769 -0.00029051453 -5.976108e-05 -390.52581 0 Loop time of 0.848901 on 1 procs for 1265 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524675551 -390.525809279 -390.525809279 Force two-norm initial, final = 0.382733 5.18602e-07 Force max component initial, final = 0.369743 3.64635e-07 Final line search alpha, max atom move = 1 3.64635e-07 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69157 | 0.69157 | 0.69157 | 0.0 | 81.47 Neigh | 0.046215 | 0.046215 | 0.046215 | 0.0 | 5.44 Comm | 0.028348 | 0.028348 | 0.028348 | 0.0 | 3.34 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.03 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.13 Other | | 0.08143 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544495 -390.53326 -390.53326 -52.192036 -26.284355 3.615157 -133.90691 -390.53326 0 544500 -390.53333 -390.53333 -121.82142 -195.97293 -79.929526 -89.56182 -390.53333 0 544600 -390.53341 -390.53341 5.3500445 4.9215911 7.3561593 3.772383 -390.53341 0 544700 -390.53341 -390.53341 -1.5909467 -1.5132545 -1.2203951 -2.0391906 -390.53341 0 544800 -390.53341 -390.53341 0.10021109 0.0049157726 -0.1728114 0.4685289 -390.53341 0 544900 -390.53341 -390.53341 -0.20422515 -0.96332225 0.31439106 0.036255743 -390.53341 0 545000 -390.53341 -390.53341 0.022187575 0.0019324503 0.0056408307 0.058989443 -390.53341 0 545100 -390.53341 -390.53341 0.0091500232 0.03221865 -0.019002966 0.014234386 -390.53341 0 545200 -390.53341 -390.53341 -0.0012431359 -0.0070385879 0.0055456431 -0.002236463 -390.53341 0 545300 -390.53341 -390.53341 -0.0020081264 -0.0015957874 -0.0019955424 -0.0024330493 -390.53341 0 545379 -390.53341 -390.53341 0.00021847175 -0.00046844217 -4.1613069e-05 0.0011654705 -390.53341 0 Loop time of 1.00087 on 1 procs for 884 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533260849 -390.533407889 -390.533407889 Force two-norm initial, final = 0.167137 1.5412e-06 Force max component initial, final = 0.161298 1.40401e-06 Final line search alpha, max atom move = 1 1.40401e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8308 | 0.8308 | 0.8308 | 0.0 | 83.01 Neigh | 0.019289 | 0.019289 | 0.019289 | 0.0 | 1.93 Comm | 0.053962 | 0.053962 | 0.053962 | 0.0 | 5.39 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.10 Other | | 0.09563 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545379 -390.52464 -390.52464 25.840723 -16.633077 19.982828 74.172418 -390.52464 0 545400 -390.52477 -390.52477 14.570624 16.789085 33.932212 -7.0094253 -390.52477 0 545500 -390.52479 -390.52479 -3.1544777 -3.6708145 -3.105602 -2.6870168 -390.52479 0 545600 -390.52479 -390.52479 1.2117495 -0.97496976 2.9125563 1.697662 -390.52479 0 545700 -390.52479 -390.52479 -0.121965 0.026717413 -0.26133427 -0.13127814 -390.52479 0 545800 -390.52479 -390.52479 0.023984066 -0.015042712 0.012024134 0.074970776 -390.52479 0 545900 -390.52479 -390.52479 0.0023165774 -0.038573768 -0.024513071 0.070036571 -390.52479 0 546000 -390.52479 -390.52479 -0.0029868304 -1.1260022e-05 -0.0034328388 -0.0055163923 -390.52479 0 546100 -390.52479 -390.52479 0.00048044151 0.00077977436 0.00053592938 0.00012562078 -390.52479 0 546200 -390.52479 -390.52479 -1.2903443e-06 3.0265876e-07 -6.9479494e-06 2.7742578e-06 -390.52479 0 546300 -390.52479 -390.52479 -2.377903e-08 1.0250273e-07 -2.8521164e-07 1.1137183e-07 -390.52479 0 546400 -390.52479 -390.52479 2.2423597e-08 4.3811264e-08 4.4856462e-08 -2.1396936e-08 -390.52479 0 546441 -390.52479 -390.52479 -2.5493066e-10 5.2926645e-09 3.0048933e-09 -9.0623498e-09 -390.52479 0 Loop time of 1.13272 on 1 procs for 1062 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524635093 -390.524792357 -390.524792357 Force two-norm initial, final = 0.102101 1.39697e-11 Force max component initial, final = 0.0893378 1.09147e-11 Final line search alpha, max atom move = 1 1.09147e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99211 | 0.99211 | 0.99211 | 0.0 | 87.59 Neigh | 0.017977 | 0.017977 | 0.017977 | 0.0 | 1.59 Comm | 0.028247 | 0.028247 | 0.028247 | 0.0 | 2.49 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.11 Other | | 0.09295 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546441 -390.50271 -390.50271 48.97536 -56.390443 -23.138059 226.45458 -390.50271 0 546500 -390.50348 -390.50348 -33.610158 -29.23217 -35.919749 -35.678556 -390.50348 0 546600 -390.50352 -390.50352 -0.63953071 -0.17111051 -0.87631169 -0.87116993 -390.50352 0 546700 -390.50352 -390.50352 0.37271736 0.48640401 -0.56396687 1.1957149 -390.50352 0 546800 -390.50352 -390.50352 0.011393011 -0.14629629 0.09799485 0.082480473 -390.50352 0 546839 -390.50352 -390.50352 0.011558871 -0.0491283 0.013712129 0.070092784 -390.50352 0 Loop time of 0.422858 on 1 procs for 398 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502710622 -390.503521269 -390.503521269 Force two-norm initial, final = 0.295256 0.000110932 Force max component initial, final = 0.272769 8.44086e-05 Final line search alpha, max atom move = 1 8.44086e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31211 | 0.31211 | 0.31211 | 0.0 | 73.81 Neigh | 0.065366 | 0.065366 | 0.065366 | 0.0 | 15.46 Comm | 0.012009 | 0.012009 | 0.012009 | 0.0 | 2.84 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.10 Other | | 0.03286 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546839 -390.473 -390.473 100.98156 -24.508057 -6.6132696 334.06601 -390.473 0 546900 -390.4747 -390.4747 1.5897185 43.703533 5.0098233 -43.9442 -390.4747 0 547000 -390.47478 -390.47478 2.3496586 0.79090803 3.1378051 3.1202626 -390.47478 0 547100 -390.47478 -390.47478 -0.091582221 -0.063956226 0.0012236714 -0.21201411 -390.47478 0 547200 -390.47478 -390.47478 -0.12385115 -0.1493537 -0.11296407 -0.10923568 -390.47478 0 547300 -390.47478 -390.47478 -0.099756731 0.16198814 -0.25095285 -0.21030548 -390.47478 0 547400 -390.47478 -390.47478 -0.10227283 -0.10060781 -0.078960169 -0.12725051 -390.47478 0 547500 -390.47478 -390.47478 0.025968704 0.017411735 -0.0088479399 0.069342318 -390.47478 0 547600 -390.47478 -390.47478 -0.00016831494 -0.0027520628 0.0027646372 -0.00051751913 -390.47478 0 547681 -390.47478 -390.47478 -1.6492617e-06 1.3475612e-05 4.9332165e-06 -2.3356614e-05 -390.47478 0 Loop time of 1.14054 on 1 procs for 842 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473000532 -390.474784644 -390.474784644 Force two-norm initial, final = 0.422086 4.15547e-08 Force max component initial, final = 0.402432 2.81284e-08 Final line search alpha, max atom move = 1 2.81284e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89605 | 0.89605 | 0.89605 | 0.0 | 78.56 Neigh | 0.042751 | 0.042751 | 0.042751 | 0.0 | 3.75 Comm | 0.036694 | 0.036694 | 0.036694 | 0.0 | 3.22 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.08 Other | | 0.1639 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547681 -390.44094 -390.44094 127.76151 11.311238 0.70421486 371.26907 -390.44094 0 547700 -390.44287 -390.44287 26.268065 19.348228 -20.472932 79.9289 -390.44287 0 547800 -390.44335 -390.44335 -7.289163 -2.2175919 -7.2592688 -12.390628 -390.44335 0 547900 -390.44337 -390.44337 -2.5346002 1.7299079 -3.0179216 -6.315787 -390.44337 0 548000 -390.44337 -390.44337 0.12849304 0.15449385 0.10754085 0.12344442 -390.44337 0 548100 -390.44337 -390.44337 0.15134385 -0.17030497 0.22481586 0.39952067 -390.44337 0 548200 -390.44337 -390.44337 -0.038269019 -0.043984086 -0.032661352 -0.038161619 -390.44337 0 548300 -390.44337 -390.44337 -0.16869544 -0.39268884 -0.14512942 0.031731926 -390.44337 0 548400 -390.44337 -390.44337 -0.070108221 -0.077483712 -0.027973518 -0.10486743 -390.44337 0 548500 -390.44337 -390.44337 0.0076106741 0.0226686 0.0036779987 -0.0035145768 -390.44337 0 548600 -390.44337 -390.44337 -0.0011115719 -0.0011911759 0.0022776731 -0.004421213 -390.44337 0 548700 -390.44337 -390.44337 -0.0025797135 -0.0016834654 -0.0010302739 -0.0050254012 -390.44337 0 548800 -390.44337 -390.44337 -0.0020627612 -0.0021954072 -0.0018816894 -0.0021111869 -390.44337 0 548900 -390.44337 -390.44337 -0.00038264496 -0.00071865441 -0.00017116496 -0.0002581155 -390.44337 0 549000 -390.44337 -390.44337 -4.4294431e-05 -0.00011354531 -0.00023836514 0.00021902716 -390.44337 0 549100 -390.44337 -390.44337 -0.00015601157 -0.00019403785 -0.0001550843 -0.00011891256 -390.44337 0 549200 -390.44337 -390.44337 -1.3694977e-07 3.9541278e-07 -1.1685937e-06 3.6233165e-07 -390.44337 0 549270 -390.44337 -390.44337 -8.3902651e-09 2.9348285e-08 2.4982665e-07 -3.0434573e-07 -390.44337 0 Loop time of 1.50249 on 1 procs for 1589 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.440938629 -390.443367804 -390.443367804 Force two-norm initial, final = 0.470108 4.86047e-10 Force max component initial, final = 0.447328 3.666e-10 Final line search alpha, max atom move = 1 3.666e-10 Iterations, force evaluations = 1589 3178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1936 | 1.1936 | 1.1936 | 0.0 | 79.44 Neigh | 0.11231 | 0.11231 | 0.11231 | 0.0 | 7.47 Comm | 0.06605 | 0.06605 | 0.06605 | 0.0 | 4.40 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02 Modify | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 0.11 Other | | 0.1286 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549270 -390.42346 -390.42346 131.02527 62.782377 36.357128 293.93632 -390.42346 0 549300 -390.42462 -390.42462 -9.9997242 -29.986712 -8.1000037 8.0875435 -390.42462 0 549400 -390.42473 -390.42473 -3.8458795 -12.367815 -4.7446946 5.574871 -390.42473 0 549500 -390.42475 -390.42475 -12.772001 -8.8590184 -11.85783 -17.599154 -390.42475 0 549600 -390.42476 -390.42476 -0.50890868 -1.0665697 0.24243305 -0.70258938 -390.42476 0 549700 -390.42476 -390.42476 0.53195075 0.87469296 0.17121968 0.54993962 -390.42476 0 549800 -390.42476 -390.42476 -0.11818836 -0.24870232 -0.018590458 -0.087272302 -390.42476 0 549900 -390.42476 -390.42476 0.0011773885 0.014168174 -0.0086892955 -0.001946713 -390.42476 0 550000 -390.42476 -390.42476 0.00021611224 0.0032619979 0.0021859224 -0.0047995836 -390.42476 0 550100 -390.42476 -390.42476 0.00040567956 0.00069812602 0.00036974838 0.00014916427 -390.42476 0 550153 -390.42476 -390.42476 -0.00013495917 -2.9946631e-05 -0.00018549798 -0.00018943291 -390.42476 0 Loop time of 1.1296 on 1 procs for 883 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423464777 -390.424758309 -390.424758309 Force two-norm initial, final = 0.378376 3.22522e-07 Force max component initial, final = 0.354245 2.28272e-07 Final line search alpha, max atom move = 1 2.28272e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85517 | 0.85517 | 0.85517 | 0.0 | 75.71 Neigh | 0.097054 | 0.097054 | 0.097054 | 0.0 | 8.59 Comm | 0.055237 | 0.055237 | 0.055237 | 0.0 | 4.89 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.09 Other | | 0.1209 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550153 -390.39318 -390.39318 139.73321 55.953325 -6.3344688 369.58078 -390.39318 0 550200 -390.39556 -390.39556 10.387938 25.544878 9.6768257 -4.0578907 -390.39556 0 550300 -390.39571 -390.39571 -3.4891549 -6.9280465 -2.0145148 -1.5249035 -390.39571 0 550400 -390.39572 -390.39572 2.2034636 2.1582719 3.9813977 0.4707211 -390.39572 0 550500 -390.39573 -390.39573 0.72237039 0.73974912 0.92637109 0.50099097 -390.39573 0 550600 -390.39573 -390.39573 0.56159771 0.33109787 0.71528698 0.63840827 -390.39573 0 550700 -390.39573 -390.39573 0.090605604 -0.25891836 0.79932844 -0.26859327 -390.39573 0 550800 -390.39573 -390.39573 -0.17422475 0.038663274 -0.15455408 -0.40678344 -390.39573 0 550900 -390.39573 -390.39573 -0.0024630481 0.0025065388 -0.0024390293 -0.0074566538 -390.39573 0 551000 -390.39573 -390.39573 -0.003182114 -0.0040235461 -0.0011234904 -0.0043993054 -390.39573 0 551002 -390.39573 -390.39573 -0.0072457809 -0.0011285851 -0.010456971 -0.010151787 -390.39573 0 Loop time of 0.660188 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.393182446 -390.39572589 -390.39572589 Force two-norm initial, final = 0.474571 1.94638e-05 Force max component initial, final = 0.445531 1.26124e-05 Final line search alpha, max atom move = 1 1.26124e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50797 | 0.50797 | 0.50797 | 0.0 | 76.94 Neigh | 0.059247 | 0.059247 | 0.059247 | 0.0 | 8.97 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 3.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.14 Other | | 0.06723 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551002 -390.37013 -390.37013 169.93554 122.35278 15.166641 372.2872 -390.37013 0 551100 -390.37238 -390.37238 0.12219916 3.6655669 1.1758427 -4.4748121 -390.37238 0 551200 -390.37244 -390.37244 4.2557501 -0.37886185 3.3900478 9.7560645 -390.37244 0 551300 -390.37244 -390.37244 1.8272285 2.7236421 1.1187287 1.6393146 -390.37244 0 551400 -390.37245 -390.37245 -1.8948387 -2.3912403 -1.8060623 -1.4872135 -390.37245 0 551500 -390.37245 -390.37245 0.35601587 -1.2267843 0.4356597 1.8591722 -390.37245 0 551600 -390.37245 -390.37245 0.12595268 -0.019113758 0.13863614 0.25833565 -390.37245 0 551700 -390.37245 -390.37245 -0.22157037 -0.2337021 -0.28278851 -0.14822051 -390.37245 0 551800 -390.37245 -390.37245 -0.073783933 -0.057591603 -0.10253845 -0.061221745 -390.37245 0 551900 -390.37245 -390.37245 -0.062282825 -0.083376909 -0.045841968 -0.057629598 -390.37245 0 552000 -390.37245 -390.37245 -0.00024308549 -0.0031702523 0.0020998309 0.00034116488 -390.37245 0 552100 -390.37245 -390.37245 0.00089358006 0.0013674317 0.00024857291 0.0010647355 -390.37245 0 552200 -390.37245 -390.37245 1.4730716e-05 6.2832661e-05 3.7633114e-05 -5.6273626e-05 -390.37245 0 552300 -390.37245 -390.37245 4.7369284e-06 2.9427586e-05 -1.0865902e-05 -4.3508989e-06 -390.37245 0 552400 -390.37245 -390.37245 2.5451554e-07 2.4709653e-07 1.1019475e-07 4.0625533e-07 -390.37245 0 552500 -390.37245 -390.37245 -3.2446255e-08 -8.4121875e-08 -2.2348203e-08 9.1313127e-09 -390.37245 0 552600 -390.37245 -390.37245 -2.7108891e-09 -3.1133638e-09 -1.6399729e-08 1.1380425e-08 -390.37245 0 552622 -390.37245 -390.37245 2.4576082e-09 5.7461523e-09 3.7493778e-09 -2.1227055e-09 -390.37245 0 Loop time of 1.56984 on 1 procs for 1620 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.370132581 -390.372454051 -390.372454051 Force two-norm initial, final = 0.492897 9.10007e-12 Force max component initial, final = 0.448935 6.9311e-12 Final line search alpha, max atom move = 1 6.9311e-12 Iterations, force evaluations = 1620 3240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 80.86 Neigh | 0.11239 | 0.11239 | 0.11239 | 0.0 | 7.16 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 2.72 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.02 Modify | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 0.11 Other | | 0.1433 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 210 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552622 -390.35445 -390.35445 144.98386 94.403118 3.7691086 336.77935 -390.35445 0 552700 -390.35629 -390.35629 1.4539167 2.4892907 8.1713164 -6.2988569 -390.35629 0 552800 -390.35635 -390.35635 -3.9454924 -13.112204 1.0358496 0.23987748 -390.35635 0 552900 -390.35637 -390.35637 -1.7388074 -4.8637995 -0.73890322 0.38628046 -390.35637 0 553000 -390.35637 -390.35637 0.8815828 0.9168867 0.85425457 0.87360713 -390.35637 0 553100 -390.35637 -390.35637 -0.31961573 -0.05103944 -0.34877401 -0.55903374 -390.35637 0 553200 -390.35637 -390.35637 -0.1483484 0.02979628 -0.62744331 0.15260183 -390.35637 0 553300 -390.35637 -390.35637 -0.024006023 0.0050993801 -0.032260871 -0.044856577 -390.35637 0 553400 -390.35637 -390.35637 0.00073655501 0.0090000435 0.00069294667 -0.0074833251 -390.35637 0 553500 -390.35637 -390.35637 -0.0023369622 0.0013868099 -0.013513671 0.0051159746 -390.35637 0 553600 -390.35637 -390.35637 -0.0013223783 -0.0023626632 -0.0023673286 0.00076285691 -390.35637 0 553700 -390.35637 -390.35637 -0.0004918821 -0.00057595882 -0.00045525107 -0.00044443641 -390.35637 0 553800 -390.35637 -390.35637 -3.1228201e-07 4.8141103e-07 -7.0383803e-07 -7.1441902e-07 -390.35637 0 553873 -390.35637 -390.35637 -1.1055747e-09 2.0679217e-08 -5.0285185e-08 2.6289244e-08 -390.35637 0 Loop time of 1.37733 on 1 procs for 1251 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354447359 -390.356370734 -390.356370734 Force two-norm initial, final = 0.438441 1.40239e-10 Force max component initial, final = 0.40625 6.06873e-11 Final line search alpha, max atom move = 1 6.06873e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 78.02 Neigh | 0.071407 | 0.071407 | 0.071407 | 0.0 | 5.18 Comm | 0.04613 | 0.04613 | 0.04613 | 0.0 | 3.35 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.017446 | 0.017446 | 0.017446 | 0.0 | 1.27 Other | | 0.1675 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 187 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553873 -390.34335 -390.34335 119.43813 69.103245 -2.6662839 291.87744 -390.34335 0 553900 -390.34438 -390.34438 49.379104 52.805646 48.660383 46.671285 -390.34438 0 554000 -390.34467 -390.34467 2.3597909 -1.6994812 5.2578536 3.5210002 -390.34467 0 554100 -390.34471 -390.34471 39.934703 17.159086 57.142074 45.502949 -390.34471 0 554200 -390.34473 -390.34473 9.7186321 14.796727 7.5290072 6.830162 -390.34473 0 554300 -390.34473 -390.34473 -0.26655652 -0.31148575 -0.27288402 -0.21529977 -390.34473 0 554400 -390.34473 -390.34473 0.12902818 0.20413094 0.090065073 0.092888542 -390.34473 0 554500 -390.34473 -390.34473 0.020638293 0.059145997 0.10444128 -0.1016724 -390.34473 0 554600 -390.34473 -390.34473 -0.17348248 -0.16261124 -0.15260394 -0.20523225 -390.34473 0 554700 -390.34473 -390.34473 -0.045900138 -0.045727371 -0.0091563374 -0.082816706 -390.34473 0 554800 -390.34473 -390.34473 -0.015822007 -0.022026552 -0.014779681 -0.010659787 -390.34473 0 554900 -390.34473 -390.34473 -0.0026019812 -0.0019730163 -0.0013789018 -0.0044540255 -390.34473 0 555000 -390.34473 -390.34473 -0.0087553371 0.000365412 -0.015474389 -0.011157035 -390.34473 0 555100 -390.34473 -390.34473 -0.0028083368 -0.0046217049 -0.0021543731 -0.0016489325 -390.34473 0 555200 -390.34473 -390.34473 -0.00083011383 -0.0012408297 -0.0015088408 0.00025932901 -390.34473 0 555260 -390.34473 -390.34473 -0.00084272729 8.3382846e-05 -0.0018177265 -0.00079383822 -390.34473 0 Loop time of 1.05644 on 1 procs for 1387 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343351694 -390.344734799 -390.344734799 Force two-norm initial, final = 0.37403 3.37475e-06 Force max component initial, final = 0.352191 2.1943e-06 Final line search alpha, max atom move = 1 2.1943e-06 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86832 | 0.86832 | 0.86832 | 0.0 | 82.19 Neigh | 0.044034 | 0.044034 | 0.044034 | 0.0 | 4.17 Comm | 0.035232 | 0.035232 | 0.035232 | 0.0 | 3.33 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.03 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.14 Other | | 0.1071 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 110 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555260 -390.33646 -390.33646 73.509764 102.97417 -21.153179 138.7083 -390.33646 0 555300 -390.33688 -390.33688 14.112287 -12.860033 71.122485 -15.925592 -390.33688 0 555400 -390.33692 -390.33692 2.5256443 2.4038732 3.8855381 1.2875215 -390.33692 0 555500 -390.33693 -390.33693 3.8577626 8.4554048 -2.1983166 5.3161996 -390.33693 0 555600 -390.33693 -390.33693 1.1659168 2.976834 -1.2817591 1.8026753 -390.33693 0 555700 -390.33693 -390.33693 -1.6706996 -1.6784781 -2.0173587 -1.316262 -390.33693 0 555800 -390.33693 -390.33693 0.0044508299 0.68020964 0.14855962 -0.81541677 -390.33693 0 555900 -390.33693 -390.33693 -0.017966385 0.032771364 -0.098152529 0.011482011 -390.33693 0 556000 -390.33693 -390.33693 0.074714304 -0.021301894 0.056806838 0.18863797 -390.33693 0 556100 -390.33693 -390.33693 -0.0035284255 -0.0013773953 -0.0069049828 -0.0023028982 -390.33693 0 556129 -390.33693 -390.33693 -0.0019803887 0.0021821556 -0.021756341 0.013633019 -390.33693 0 Loop time of 0.6797 on 1 procs for 869 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336462782 -390.336928755 -390.336928755 Force two-norm initial, final = 0.219741 3.12605e-05 Force max component initial, final = 0.167424 2.62662e-05 Final line search alpha, max atom move = 1 2.62662e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57418 | 0.57418 | 0.57418 | 0.0 | 84.48 Neigh | 0.025592 | 0.025592 | 0.025592 | 0.0 | 3.77 Comm | 0.019993 | 0.019993 | 0.019993 | 0.0 | 2.94 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.12 Other | | 0.05899 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556129 -390.33267 -390.33267 83.616646 151.02617 -15.077122 114.90089 -390.33267 0 556200 -390.3329 -390.3329 -30.907817 -24.172192 -48.812782 -19.738477 -390.3329 0 556300 -390.33295 -390.33295 1.4743389 -2.7936713 10.725078 -3.5083897 -390.33295 0 556400 -390.33295 -390.33295 1.5212928 -0.019250338 4.8042052 -0.22107645 -390.33295 0 556500 -390.33296 -390.33296 -0.2152881 -0.32465042 -0.02935505 -0.29185882 -390.33296 0 556600 -390.33296 -390.33296 -0.74007929 -0.5970262 -1.1770308 -0.44618089 -390.33296 0 556700 -390.33296 -390.33296 0.36889575 0.51723871 0.22448552 0.36496303 -390.33296 0 556800 -390.33296 -390.33296 0.084937904 0.20071453 -0.03839396 0.092493145 -390.33296 0 556900 -390.33296 -390.33296 -0.029418383 -0.029357317 -0.01783369 -0.041064141 -390.33296 0 557000 -390.33296 -390.33296 -0.0030470483 -0.001223803 -0.0029058121 -0.0050115298 -390.33296 0 557100 -390.33296 -390.33296 -0.0018838384 0.00015471506 -0.0036706802 -0.0021355501 -390.33296 0 557200 -390.33296 -390.33296 -6.9391001e-05 -0.00016184935 0.00016266196 -0.00020898561 -390.33296 0 557216 -390.33296 -390.33296 -1.1653766e-05 -2.1398056e-05 -1.0643994e-05 -2.9192477e-06 -390.33296 0 Loop time of 0.894396 on 1 procs for 1087 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332668451 -390.332956162 -390.332956162 Force two-norm initial, final = 0.235224 1.19671e-07 Force max component initial, final = 0.182318 2.73992e-08 Final line search alpha, max atom move = 1 2.73992e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69743 | 0.69743 | 0.69743 | 0.0 | 77.98 Neigh | 0.075132 | 0.075132 | 0.075132 | 0.0 | 8.40 Comm | 0.030827 | 0.030827 | 0.030827 | 0.0 | 3.45 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.14 Other | | 0.08951 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 150 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557216 -390.33233 -390.33233 29.572383 63.64913 -15.105462 40.173481 -390.33233 0 557300 -390.33238 -390.33238 0.25437952 -1.3237013 3.7044227 -1.6175828 -390.33238 0 557400 -390.33238 -390.33238 3.7476303 3.2682006 5.0814159 2.8932744 -390.33238 0 557500 -390.33238 -390.33238 1.0034887 1.6047037 -0.46132816 1.8670905 -390.33238 0 557600 -390.33238 -390.33238 0.19434311 -0.093091665 0.11968396 0.55643702 -390.33238 0 557700 -390.33238 -390.33238 0.4601445 0.36514435 0.69996561 0.31532355 -390.33238 0 557800 -390.33238 -390.33238 0.25414567 0.043870836 0.54119921 0.17736698 -390.33238 0 557900 -390.33238 -390.33238 -0.20997401 -0.32793617 -0.24635026 -0.055635617 -390.33238 0 557942 -390.33238 -390.33238 -0.0064275357 0.0013075867 -0.0013076053 -0.019282588 -390.33238 0 Loop time of 0.588804 on 1 procs for 726 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332325499 -390.332383579 -390.332383579 Force two-norm initial, final = 0.0949178 2.83591e-05 Force max component initial, final = 0.0768472 2.32816e-05 Final line search alpha, max atom move = 1 2.32816e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47208 | 0.47208 | 0.47208 | 0.0 | 80.18 Neigh | 0.014841 | 0.014841 | 0.014841 | 0.0 | 2.52 Comm | 0.029596 | 0.029596 | 0.029596 | 0.0 | 5.03 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.13 Other | | 0.07142 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557942 -390.33171 -390.33171 -3.5017476 6.9813469 -10.990183 -6.4964064 -390.33171 0 558000 -390.33171 -390.33171 0.0176348 0.032826127 0.0022451742 0.017833098 -390.33171 0 558100 -390.33171 -390.33171 -0.0064668871 -0.0061689101 -0.004088364 -0.0091433873 -390.33171 0 558200 -390.33171 -390.33171 0.0023285862 0.0078787035 0.0016834389 -0.0025763838 -390.33171 0 558205 -390.33171 -390.33171 -0.0020788107 0.0024640967 -0.0031502967 -0.0055502319 -390.33171 0 Loop time of 0.29218 on 1 procs for 263 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331710948 -390.331711334 -390.331711334 Force two-norm initial, final = 0.0175841 1.18379e-05 Force max component initial, final = 0.0132699 6.70155e-06 Final line search alpha, max atom move = 1 6.70155e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25407 | 0.25407 | 0.25407 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057905 | 0.0057905 | 0.0057905 | 0.0 | 1.98 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.09 Other | | 0.032 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558205 -390.33087 -390.33087 -37.652052 -42.473333 -11.250905 -59.231918 -390.33087 0 558300 -390.33094 -390.33094 -6.6327002 1.5906305 -23.070123 1.5813917 -390.33094 0 558400 -390.33094 -390.33094 2.1179439 0.96750602 4.866009 0.52031679 -390.33094 0 558500 -390.33094 -390.33094 0.073607297 1.1637913 -1.0646299 0.12166045 -390.33094 0 558600 -390.33094 -390.33094 -0.54144489 -0.68679672 0.50459741 -1.4421354 -390.33094 0 558700 -390.33094 -390.33094 -0.16724288 -0.21092933 -0.10174399 -0.18905531 -390.33094 0 558800 -390.33094 -390.33094 0.23560817 0.21860331 0.32050991 0.16771131 -390.33094 0 558900 -390.33094 -390.33094 0.0026852415 0.0011529975 0.0017867154 0.0051160117 -390.33094 0 559000 -390.33094 -390.33094 -0.00051452978 -0.0013290664 0.00031433146 -0.00052885437 -390.33094 0 559100 -390.33094 -390.33094 0.00017912881 0.00015372273 0.00026079159 0.00012287209 -390.33094 0 559200 -390.33094 -390.33094 4.3441103e-05 4.1886703e-05 4.5178866e-05 4.3257739e-05 -390.33094 0 559300 -390.33094 -390.33094 1.3460712e-07 7.7981542e-07 -1.0169406e-06 6.4094651e-07 -390.33094 0 559400 -390.33094 -390.33094 5.447747e-08 5.4247409e-08 1.0345554e-07 5.7294632e-09 -390.33094 0 559422 -390.33094 -390.33094 1.0016126e-08 1.2165554e-08 -1.6133338e-09 1.9496158e-08 -390.33094 0 Loop time of 1.13947 on 1 procs for 1217 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330869692 -390.330939776 -390.330939776 Force two-norm initial, final = 0.0920614 3.9631e-11 Force max component initial, final = 0.071518 2.35397e-11 Final line search alpha, max atom move = 1 2.35397e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97311 | 0.97311 | 0.97311 | 0.0 | 85.40 Neigh | 0.010123 | 0.010123 | 0.010123 | 0.0 | 0.89 Comm | 0.028475 | 0.028475 | 0.028475 | 0.0 | 2.50 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.11 Other | | 0.1262 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559422 -390.33329 -390.33329 -89.574119 -138.39281 -7.0289481 -123.3006 -390.33329 0 559500 -390.33359 -390.33359 12.787321 23.714446 -2.7778398 17.425355 -390.33359 0 559600 -390.33361 -390.33361 -5.5500493 -10.435963 0.7413579 -6.9555427 -390.33361 0 559700 -390.33361 -390.33361 0.031267225 -0.68123044 0.90328618 -0.12825406 -390.33361 0 559800 -390.33361 -390.33361 0.47454982 0.63795633 0.42221586 0.36347727 -390.33361 0 559900 -390.33361 -390.33361 0.075141275 0.055078567 0.057896604 0.11244865 -390.33361 0 560000 -390.33361 -390.33361 -0.0082852229 0.05413722 0.00019748591 -0.079190375 -390.33361 0 560100 -390.33361 -390.33361 0.043269491 0.080997869 0.088609061 -0.039798457 -390.33361 0 560200 -390.33361 -390.33361 0.021217805 0.0238926 0.034223576 0.0055372379 -390.33361 0 560300 -390.33361 -390.33361 -0.017055435 -0.0027978775 -0.040911026 -0.0074574011 -390.33361 0 560400 -390.33361 -390.33361 -0.0035651071 -0.0063356535 -0.00383806 -0.00052160777 -390.33361 0 560458 -390.33361 -390.33361 -0.010505422 -0.01391648 -0.015277193 -0.0023225922 -390.33361 0 Loop time of 0.712511 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333285186 -390.333608636 -390.333608636 Force two-norm initial, final = 0.229434 2.96709e-05 Force max component initial, final = 0.167087 1.8441e-05 Final line search alpha, max atom move = 1 1.8441e-05 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60505 | 0.60505 | 0.60505 | 0.0 | 84.92 Neigh | 0.0060785 | 0.0060785 | 0.0060785 | 0.0 | 0.85 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 3.25 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.15 Other | | 0.07699 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560458 -390.33977 -390.33977 -81.380581 -92.010708 -2.5444292 -149.58661 -390.33977 0 560500 -390.34022 -390.34022 -8.6034517 -13.891203 -4.3812064 -7.5379458 -390.34022 0 560600 -390.34026 -390.34026 3.3243163 8.2504261 -3.1164594 4.8389824 -390.34026 0 560700 -390.34026 -390.34026 -7.2181294 -6.2778367 -9.9554301 -5.4211215 -390.34026 0 560800 -390.34026 -390.34026 1.700314 0.27671861 4.155621 0.66860242 -390.34026 0 560900 -390.34026 -390.34026 1.0692758 2.9576273 -1.5964191 1.8466192 -390.34026 0 561000 -390.34026 -390.34026 -0.13680916 -0.11689937 -0.079430244 -0.21409788 -390.34026 0 561100 -390.34026 -390.34026 -0.018377901 -0.022541946 -0.017257347 -0.015334411 -390.34026 0 561200 -390.34026 -390.34026 -0.0027795131 -0.0022305718 -0.012206901 0.0060989339 -390.34026 0 561300 -390.34026 -390.34026 0.0038132348 0.001940499 -0.0011349483 0.010634154 -390.34026 0 561400 -390.34026 -390.34026 0.0038834236 0.0060566268 0.0077590622 -0.0021654183 -390.34026 0 561500 -390.34026 -390.34026 0.00077343165 -0.00034568203 -9.1756303e-05 0.0027577333 -390.34026 0 561595 -390.34026 -390.34026 -3.4995252e-05 -2.3035282e-05 -0.00011725663 3.5306159e-05 -390.34026 0 Loop time of 1.00279 on 1 procs for 1137 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339766049 -390.340262303 -390.340262303 Force two-norm initial, final = 0.221699 2.91783e-07 Force max component initial, final = 0.180575 1.41518e-07 Final line search alpha, max atom move = 1 1.41518e-07 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84937 | 0.84937 | 0.84937 | 0.0 | 84.70 Neigh | 0.020941 | 0.020941 | 0.020941 | 0.0 | 2.09 Comm | 0.027306 | 0.027306 | 0.027306 | 0.0 | 2.72 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.12 Other | | 0.1038 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 27 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561595 -390.34952 -390.34952 -72.266276 -50.726683 1.7325707 -167.80472 -390.34952 0 561600 -390.3496 -390.3496 -29.405896 -31.155642 46.039371 -103.10142 -390.3496 0 561700 -390.35022 -390.35022 7.9186561 7.8467241 9.5108593 6.3983849 -390.35022 0 561800 -390.35024 -390.35024 -3.7758619 -5.2786767 -2.845245 -3.2036641 -390.35024 0 561900 -390.35024 -390.35024 5.0250401 3.7699266 7.2968397 4.008354 -390.35024 0 562000 -390.35024 -390.35024 -2.1448647 -2.072617 -1.9226363 -2.4393408 -390.35024 0 562100 -390.35024 -390.35024 -0.02805745 -0.0024385166 -0.049898099 -0.031835735 -390.35024 0 562200 -390.35024 -390.35024 -0.06697639 -0.033101136 -0.12437305 -0.043454989 -390.35024 0 562300 -390.35024 -390.35024 0.012384979 0.036882476 0.034850179 -0.034577718 -390.35024 0 562400 -390.35024 -390.35024 0.015672925 0.049662376 0.022670918 -0.025314519 -390.35024 0 562450 -390.35024 -390.35024 0.0051512582 0.0062012621 0.0019591455 0.0072933668 -390.35024 0 Loop time of 0.907612 on 1 procs for 855 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.34951617 -390.350244976 -390.350244976 Force two-norm initial, final = 0.225246 1.47519e-05 Force max component initial, final = 0.202536 8.80311e-06 Final line search alpha, max atom move = 1 8.80311e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77545 | 0.77545 | 0.77545 | 0.0 | 85.44 Neigh | 0.011539 | 0.011539 | 0.011539 | 0.0 | 1.27 Comm | 0.019962 | 0.019962 | 0.019962 | 0.0 | 2.20 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.09 Other | | 0.09965 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562450 -390.36213 -390.36213 -81.200307 -51.879835 0.42515184 -192.14624 -390.36213 0 562500 -390.36309 -390.36309 -6.9342809 -22.72847 3.0402109 -1.1145838 -390.36309 0 562600 -390.36311 -390.36311 -6.5101192 -2.4195307 -10.508279 -6.6025477 -390.36311 0 562700 -390.36313 -390.36313 -2.2144679 -2.0840288 -3.6758166 -0.88355824 -390.36313 0 562800 -390.36313 -390.36313 1.8499076 0.40252738 3.8669452 1.2802503 -390.36313 0 562900 -390.36313 -390.36313 -0.18309391 0.12336274 -0.43835599 -0.23428848 -390.36313 0 563000 -390.36313 -390.36313 0.056912537 0.076183648 0.069496974 0.025056988 -390.36313 0 563100 -390.36313 -390.36313 -0.24250852 -0.22709936 -0.16516958 -0.33525661 -390.36313 0 563200 -390.36313 -390.36313 -0.019354424 0.0071366572 -0.049811955 -0.015387975 -390.36313 0 563300 -390.36313 -390.36313 -0.0051185665 -0.01308952 -0.00053963146 -0.0017265485 -390.36313 0 563400 -390.36313 -390.36313 -0.0021125269 -0.0016494566 -0.0025773326 -0.0021107914 -390.36313 0 563500 -390.36313 -390.36313 -0.00044836981 -0.00015504559 -0.00078955733 -0.00040050652 -390.36313 0 563503 -390.36313 -390.36313 0.00029483778 0.00046087236 0.00019017035 0.00023347064 -390.36313 0 Loop time of 0.876356 on 1 procs for 1053 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362127191 -390.363132574 -390.363132574 Force two-norm initial, final = 0.25711 7.72794e-07 Force max component initial, final = 0.231873 5.56079e-07 Final line search alpha, max atom move = 1 5.56079e-07 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73552 | 0.73552 | 0.73552 | 0.0 | 83.93 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 2.98 Comm | 0.037039 | 0.037039 | 0.037039 | 0.0 | 4.23 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.12 Other | | 0.07641 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563503 -390.37997 -390.37997 -122.24531 -115.37292 -16.110553 -235.25247 -390.37997 0 563600 -390.38139 -390.38139 -15.228435 -54.45137 4.810456 3.95561 -390.38139 0 563700 -390.38144 -390.38144 -0.02281514 -5.3175493 2.7536144 2.4954895 -390.38144 0 563800 -390.38145 -390.38145 0.49258673 0.52522922 0.72175555 0.23077541 -390.38145 0 563900 -390.38145 -390.38145 0.30199123 0.03795989 0.62614978 0.24186403 -390.38145 0 564000 -390.38145 -390.38145 -0.011840885 -0.069827579 -0.00029020277 0.034595127 -390.38145 0 564100 -390.38145 -390.38145 -0.11021598 -0.1181014 -0.1091034 -0.10344315 -390.38145 0 564200 -390.38145 -390.38145 -0.16790472 -0.29508096 -0.0028346256 -0.20579857 -390.38145 0 564300 -390.38145 -390.38145 -0.0010099295 0.00022579134 -0.001205142 -0.0020504378 -390.38145 0 564400 -390.38145 -390.38145 0.00038928014 0.0003546884 0.00021844892 0.0005947031 -390.38145 0 564500 -390.38145 -390.38145 2.0741566e-06 3.1963963e-05 -2.697103e-05 1.229537e-06 -390.38145 0 564600 -390.38145 -390.38145 7.9031464e-09 -2.6537663e-06 -3.4052013e-07 3.0179959e-06 -390.38145 0 564700 -390.38145 -390.38145 1.7454995e-09 5.553302e-09 6.7754459e-10 -9.9434797e-10 -390.38145 0 564800 -390.38145 -390.38145 1.3445557e-08 1.3103499e-08 1.3535337e-08 1.3697834e-08 -390.38145 0 564833 -390.38145 -390.38145 2.024821e-08 3.1136119e-08 2.3311821e-08 6.2966915e-09 -390.38145 0 Loop time of 1.27921 on 1 procs for 1330 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37997135 -390.381449503 -390.381449503 Force two-norm initial, final = 0.336028 4.84242e-11 Force max component initial, final = 0.283845 3.756e-11 Final line search alpha, max atom move = 1 3.756e-11 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 82.21 Neigh | 0.060746 | 0.060746 | 0.060746 | 0.0 | 4.75 Comm | 0.046151 | 0.046151 | 0.046151 | 0.0 | 3.61 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.11 Other | | 0.119 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564833 -390.40325 -390.40325 -85.621279 -48.344409 -2.7440562 -205.77537 -390.40325 0 564900 -390.40461 -390.40461 -15.231752 -35.228207 -6.6907191 -3.7763311 -390.40461 0 565000 -390.40468 -390.40468 1.6369073 -2.2917486 9.3939932 -2.1915227 -390.40468 0 565100 -390.4047 -390.4047 -0.58220798 -0.20556794 -0.62848995 -0.91256606 -390.4047 0 565200 -390.4047 -390.4047 -0.039358245 -0.14129009 0.064948533 -0.041733183 -390.4047 0 565300 -390.4047 -390.4047 0.68412776 -0.6372184 1.5643449 1.1252567 -390.4047 0 565400 -390.4047 -390.4047 0.14169878 0.16766817 0.10145558 0.1559726 -390.4047 0 565500 -390.4047 -390.4047 -0.004995727 -0.0022119562 -0.0055217015 -0.0072535232 -390.4047 0 565600 -390.4047 -390.4047 -0.02507391 -0.046560537 -0.016113505 -0.012547689 -390.4047 0 565700 -390.4047 -390.4047 -0.00039649276 -0.00095037437 -0.00052147285 0.00028236894 -390.4047 0 565800 -390.4047 -390.4047 -1.3909066e-05 -2.6967988e-05 -5.1464391e-06 -9.6127719e-06 -390.4047 0 565900 -390.4047 -390.4047 -8.8747295e-06 -9.7342895e-06 -1.0341184e-05 -6.5487151e-06 -390.4047 0 566000 -390.4047 -390.4047 1.3390686e-08 3.072239e-08 2.3224834e-09 7.1271837e-09 -390.4047 0 566073 -390.4047 -390.4047 -1.6311067e-10 -1.5399784e-09 3.0195196e-10 7.4869448e-10 -390.4047 0 Loop time of 1.22643 on 1 procs for 1240 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40324804 -390.404702708 -390.404702708 Force two-norm initial, final = 0.277844 5.64825e-12 Force max component initial, final = 0.248213 1.85718e-12 Final line search alpha, max atom move = 1 1.85718e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 81.93 Neigh | 0.05714 | 0.05714 | 0.05714 | 0.0 | 4.66 Comm | 0.032705 | 0.032705 | 0.032705 | 0.0 | 2.67 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.11 Other | | 0.1302 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566073 -390.43001 -390.43001 -112.43577 -30.627715 10.602933 -317.28253 -390.43001 0 566100 -390.43194 -390.43194 48.032045 57.01934 71.30965 15.767144 -390.43194 0 566200 -390.43229 -390.43229 7.476042 -13.440767 7.1845336 28.68436 -390.43229 0 566300 -390.4323 -390.4323 -10.677013 0.56565152 -14.846804 -17.749888 -390.4323 0 566400 -390.43233 -390.43233 -0.15237535 -0.0285119 0.044185703 -0.47279986 -390.43233 0 566500 -390.43233 -390.43233 -0.40193876 -1.0431527 -0.33418796 0.17152434 -390.43233 0 566600 -390.43233 -390.43233 -0.038168881 -0.04185384 -0.04201573 -0.030637071 -390.43233 0 566700 -390.43233 -390.43233 -0.051120676 -0.084752801 -0.051502391 -0.017106834 -390.43233 0 566800 -390.43233 -390.43233 0.0029376854 -0.027304455 0.041831992 -0.0057144811 -390.43233 0 566823 -390.43233 -390.43233 0.00040315861 0.023404492 -0.025647503 0.0034524866 -390.43233 0 Loop time of 0.939599 on 1 procs for 750 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.430011488 -390.432329882 -390.432329882 Force two-norm initial, final = 0.401856 4.85759e-05 Force max component initial, final = 0.382627 3.09111e-05 Final line search alpha, max atom move = 1 3.09111e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64862 | 0.64862 | 0.64862 | 0.0 | 69.03 Neigh | 0.15577 | 0.15577 | 0.15577 | 0.0 | 16.58 Comm | 0.023633 | 0.023633 | 0.023633 | 0.0 | 2.52 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.09 Other | | 0.1105 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 194 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566823 -390.46211 -390.46211 -109.78888 3.2176392 27.924167 -360.50846 -390.46211 0 566900 -390.46439 -390.46439 -3.7902073 -18.28689 -9.9883436 16.904611 -390.46439 0 567000 -390.46446 -390.46446 -2.1744975 -2.8896659 -2.6349195 -0.9989072 -390.46446 0 567100 -390.46447 -390.46447 -0.00050392437 -0.044990944 0.0067016367 0.036777534 -390.46447 0 567200 -390.46447 -390.46447 0.19042131 0.17795935 0.21923483 0.17406974 -390.46447 0 567300 -390.46447 -390.46447 -0.045350262 -0.097822784 -0.24469357 0.20646557 -390.46447 0 567380 -390.46447 -390.46447 -0.007711526 -0.011758887 0.0012174531 -0.012593144 -390.46447 0 Loop time of 0.542511 on 1 procs for 557 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462107152 -390.464466971 -390.464466971 Force two-norm initial, final = 0.450573 3.44399e-05 Force max component initial, final = 0.434623 1.51874e-05 Final line search alpha, max atom move = 1 1.51874e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36553 | 0.36553 | 0.36553 | 0.0 | 67.38 Neigh | 0.091187 | 0.091187 | 0.091187 | 0.0 | 16.81 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 2.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.06955 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567380 -390.4933 -390.4933 -139.6108 -29.385497 -17.962567 -371.48434 -390.4933 0 567400 -390.49492 -390.49492 28.546485 71.146722 38.298547 -23.805812 -390.49492 0 567500 -390.49524 -390.49524 -1.9076448 -1.4480975 -1.8784335 -2.3964034 -390.49524 0 567600 -390.49526 -390.49526 2.2191989 2.5372878 3.1675522 0.95275663 -390.49526 0 567700 -390.49526 -390.49526 -0.32072648 -0.60717785 -0.4219558 0.066954215 -390.49526 0 567800 -390.49526 -390.49526 -0.15674442 -0.17484852 -0.13965246 -0.15573228 -390.49526 0 567900 -390.49526 -390.49526 0.033293199 0.040446425 0.038654159 0.020779015 -390.49526 0 568000 -390.49526 -390.49526 0.0042817785 0.0042356906 0.0047627585 0.0038468863 -390.49526 0 568100 -390.49526 -390.49526 0.0002359515 -0.006492387 -0.0025094209 0.0097096625 -390.49526 0 568136 -390.49526 -390.49526 -0.001471762 -0.0016198244 -0.0014632871 -0.0013321745 -390.49526 0 Loop time of 0.765853 on 1 procs for 756 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493299223 -390.495256953 -390.495256953 Force two-norm initial, final = 0.461808 3.41876e-06 Force max component initial, final = 0.447707 1.95126e-06 Final line search alpha, max atom move = 1 1.95126e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64984 | 0.64984 | 0.64984 | 0.0 | 84.85 Neigh | 0.03715 | 0.03715 | 0.03715 | 0.0 | 4.85 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 2.61 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.05791 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568136 -390.51596 -390.51596 -112.7938 -32.977566 -21.017843 -284.38598 -390.51596 0 568200 -390.51679 -390.51679 -18.143606 -19.204702 -13.947125 -21.278992 -390.51679 0 568300 -390.51684 -390.51684 1.2659079 4.5206385 -9.9782871 9.2553723 -390.51684 0 568400 -390.51684 -390.51684 0.43401239 0.24953269 0.53737719 0.5151273 -390.51684 0 568500 -390.51684 -390.51684 -0.093327475 -0.26745683 -0.12390833 0.11138273 -390.51684 0 568600 -390.51684 -390.51684 -0.16452974 -0.36567278 -0.12040543 -0.0075110232 -390.51684 0 568700 -390.51684 -390.51684 -0.041897384 -0.046865014 -0.08164653 0.0028193914 -390.51684 0 568800 -390.51684 -390.51684 -0.020407126 -0.008758914 -0.0064835094 -0.045978954 -390.51684 0 568851 -390.51684 -390.51684 0.0025236421 0.0019347441 0.003386515 0.0022496672 -390.51684 0 Loop time of 1.05741 on 1 procs for 715 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515961832 -390.516844061 -390.516844061 Force two-norm initial, final = 0.353476 1.11391e-05 Force max component initial, final = 0.342645 4.07922e-06 Final line search alpha, max atom move = 1 4.07922e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8637 | 0.8637 | 0.8637 | 0.0 | 81.68 Neigh | 0.089328 | 0.089328 | 0.089328 | 0.0 | 8.45 Comm | 0.020141 | 0.020141 | 0.020141 | 0.0 | 1.90 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.07 Other | | 0.08332 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568851 -390.52411 -390.52411 -41.058097 -14.404293 -3.3670407 -105.40296 -390.52411 0 568900 -390.52419 -390.52419 3.2779579 2.9676071 1.6819158 5.1843508 -390.52419 0 569000 -390.5242 -390.5242 0.62905667 1.1990728 -0.46373461 1.1518318 -390.5242 0 569100 -390.5242 -390.5242 -0.32270854 -0.47209768 -0.27584072 -0.22018722 -390.5242 0 569200 -390.5242 -390.5242 -0.047857895 -0.048505724 -0.043130129 -0.051937834 -390.5242 0 569300 -390.5242 -390.5242 -0.016063688 -0.041549422 0.012731564 -0.019373208 -390.5242 0 569400 -390.5242 -390.5242 0.0010992713 0.011229229 -0.0041427214 -0.0037886936 -390.5242 0 569411 -390.5242 -390.5242 0.026458112 0.027003171 0.033245019 0.019126145 -390.5242 0 Loop time of 0.507273 on 1 procs for 560 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524113624 -390.524195756 -390.524195756 Force two-norm initial, final = 0.129527 5.67119e-05 Force max component initial, final = 0.126973 4.00444e-05 Final line search alpha, max atom move = 1 4.00444e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43053 | 0.43053 | 0.43053 | 0.0 | 84.87 Neigh | 0.016826 | 0.016826 | 0.016826 | 0.0 | 3.32 Comm | 0.014452 | 0.014452 | 0.014452 | 0.0 | 2.85 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.12 Other | | 0.04474 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569411 -390.51556 -390.51556 38.389622 3.1718429 17.914724 94.0823 -390.51556 0 569500 -390.5158 -390.5158 -0.83809443 -1.1746414 -1.0842769 -0.25536498 -390.5158 0 569600 -390.5158 -390.5158 0.27508535 0.33847991 0.077537683 0.40923845 -390.5158 0 569700 -390.5158 -390.5158 -0.094662594 -0.2298059 -0.13721856 0.083036678 -390.5158 0 569800 -390.5158 -390.5158 0.021355801 -0.0038858045 0.020646123 0.047307083 -390.5158 0 569900 -390.5158 -390.5158 0.014689419 0.049913616 -0.00848731 0.0026419511 -390.5158 0 570000 -390.5158 -390.5158 0.0018063241 -0.0065158368 -0.01152118 0.023455989 -390.5158 0 570008 -390.5158 -390.5158 0.00024213161 0.011586254 -0.020281014 0.0094211553 -390.5158 0 Loop time of 0.543691 on 1 procs for 597 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515561871 -390.515801067 -390.515801067 Force two-norm initial, final = 0.124739 3.26227e-05 Force max component initial, final = 0.113329 2.44315e-05 Final line search alpha, max atom move = 1 2.44315e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4314 | 0.4314 | 0.4314 | 0.0 | 79.35 Neigh | 0.018859 | 0.018859 | 0.018859 | 0.0 | 3.47 Comm | 0.031757 | 0.031757 | 0.031757 | 0.0 | 5.84 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.06092 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570008 -390.4927 -390.4927 111.88206 19.334437 37.081132 279.2306 -390.4927 0 570100 -390.49397 -390.49397 -33.427489 -22.990419 -39.56514 -37.726908 -390.49397 0 570200 -390.49399 -390.49399 5.0855514 1.6380234 11.853783 1.7648482 -390.49399 0 570300 -390.494 -390.494 0.73486278 -0.0043796694 0.60737641 1.6015916 -390.494 0 570400 -390.494 -390.494 -0.26170175 -0.37699343 -0.27546801 -0.1326438 -390.494 0 570500 -390.494 -390.494 -0.092959011 -0.16571143 -0.1166543 0.0034886968 -390.494 0 570600 -390.494 -390.494 -0.074110525 -0.13635788 -0.066061691 -0.019912002 -390.494 0 570700 -390.494 -390.494 -0.014331186 -0.0090327559 -0.0068083553 -0.027152446 -390.494 0 570721 -390.494 -390.494 0.0023903838 0.011658688 -0.0021633932 -0.0023241432 -390.494 0 Loop time of 0.648052 on 1 procs for 713 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492698404 -390.4939955 -390.4939955 Force two-norm initial, final = 0.356485 2.16398e-05 Force max component initial, final = 0.336376 1.40491e-05 Final line search alpha, max atom move = 1 1.40491e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5274 | 0.5274 | 0.5274 | 0.0 | 81.38 Neigh | 0.045203 | 0.045203 | 0.045203 | 0.0 | 6.98 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 3.03 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.11 Other | | 0.05488 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 115 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570721 -390.46155 -390.46155 108.84738 -7.2006328 -1.363768 335.10653 -390.46155 0 570800 -390.46361 -390.46361 1.4488287 10.959829 -30.512022 23.898679 -390.46361 0 570900 -390.4637 -390.4637 -2.2051768 -1.9267141 -2.3212758 -2.3675404 -390.4637 0 571000 -390.46371 -390.46371 -0.76263203 -2.737923 0.28049512 0.16953181 -390.46371 0 571100 -390.46371 -390.46371 -0.22579387 -0.19094618 -0.070721394 -0.41571405 -390.46371 0 571200 -390.46371 -390.46371 -0.029289548 -0.30054121 0.1429454 0.06972717 -390.46371 0 571300 -390.46371 -390.46371 -0.019030247 0.032684071 -0.018494731 -0.071280081 -390.46371 0 571400 -390.46371 -390.46371 7.0220558e-05 0.0089594945 1.1734167e-05 -0.008760567 -390.46371 0 571500 -390.46371 -390.46371 -0.00092503623 -0.00049587379 -0.0013960181 -0.0008832168 -390.46371 0 571600 -390.46371 -390.46371 1.0042985e-06 1.0815968e-06 1.0923928e-06 8.3890602e-07 -390.46371 0 571700 -390.46371 -390.46371 3.9077622e-08 5.7365809e-08 5.5884227e-08 3.9828316e-09 -390.46371 0 571778 -390.46371 -390.46371 -4.8221809e-09 -5.2561721e-09 -1.6386828e-09 -7.5716879e-09 -390.46371 0 Loop time of 1.20017 on 1 procs for 1057 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461547353 -390.463706609 -390.463706609 Force two-norm initial, final = 0.425793 1.40789e-11 Force max component initial, final = 0.403761 9.12039e-12 Final line search alpha, max atom move = 1 9.12039e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99916 | 0.99916 | 0.99916 | 0.0 | 83.25 Neigh | 0.061274 | 0.061274 | 0.061274 | 0.0 | 5.11 Comm | 0.027983 | 0.027983 | 0.027983 | 0.0 | 2.33 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.09 Other | | 0.1105 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571778 -390.42875 -390.42875 107.6552 -2.9563484 -25.023743 350.9457 -390.42875 0 571800 -390.43074 -390.43074 -60.308651 6.8093727 -11.131598 -176.60373 -390.43074 0 571900 -390.43112 -390.43112 1.0285464 0.71869001 -0.48010183 2.847051 -390.43112 0 572000 -390.43115 -390.43115 1.6559654 2.1282447 1.5335753 1.3060761 -390.43115 0 572100 -390.43116 -390.43116 -1.1621449 -0.26318597 -1.1691127 -2.0541361 -390.43116 0 572200 -390.43116 -390.43116 -0.43133594 -0.36358694 -0.46068025 -0.46974065 -390.43116 0 572300 -390.43116 -390.43116 0.20268971 -0.084522013 0.16267189 0.52991926 -390.43116 0 572400 -390.43116 -390.43116 0.087920244 0.095149413 0.12095892 0.047652398 -390.43116 0 572500 -390.43116 -390.43116 -0.0060572914 -0.030789863 0.017728272 -0.0051102833 -390.43116 0 572579 -390.43116 -390.43116 0.040909138 0.067387539 0.060130734 -0.0047908589 -390.43116 0 Loop time of 1.14763 on 1 procs for 801 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.428750201 -390.431159049 -390.431159049 Force two-norm initial, final = 0.44817 0.000109266 Force max component initial, final = 0.422944 8.12441e-05 Final line search alpha, max atom move = 1 8.12441e-05 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84296 | 0.84296 | 0.84296 | 0.0 | 73.45 Neigh | 0.11211 | 0.11211 | 0.11211 | 0.0 | 9.77 Comm | 0.057317 | 0.057317 | 0.057317 | 0.0 | 4.99 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.08 Other | | 0.1341 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572579 -390.39795 -390.39795 128.48533 36.621817 -13.667897 362.50208 -390.39795 0 572600 -390.40022 -390.40022 21.423205 44.021007 11.542861 8.705746 -390.40022 0 572700 -390.40058 -390.40058 17.413906 -18.350287 30.315413 40.276592 -390.40058 0 572800 -390.40063 -390.40063 -3.4211623 -3.3927468 -3.1876977 -3.6830425 -390.40063 0 572900 -390.40064 -390.40064 0.24449679 0.17202808 0.20973262 0.35172966 -390.40064 0 573000 -390.40064 -390.40064 -0.62220051 -1.4102306 -0.834797 0.37842601 -390.40064 0 573100 -390.40064 -390.40064 0.38376874 0.31968603 0.13273276 0.69888744 -390.40064 0 573200 -390.40064 -390.40064 0.0023110782 0.016042743 -0.056972917 0.047863409 -390.40064 0 573300 -390.40064 -390.40064 -0.0028616015 0.0010029113 -0.012096989 0.0025092735 -390.40064 0 573400 -390.40064 -390.40064 -0.00071703048 0.0054676741 0.0013346495 -0.008953415 -390.40064 0 573480 -390.40064 -390.40064 0.0016180982 0.0013828489 0.0013640456 0.0021074002 -390.40064 0 Loop time of 0.874558 on 1 procs for 901 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.397945651 -390.400641299 -390.400641299 Force two-norm initial, final = 0.464622 3.64096e-06 Force max component initial, final = 0.436978 2.53985e-06 Final line search alpha, max atom move = 1 2.53985e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64346 | 0.64346 | 0.64346 | 0.0 | 73.58 Neigh | 0.10865 | 0.10865 | 0.10865 | 0.0 | 12.42 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 3.20 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.12 Other | | 0.09325 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 186 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573480 -390.37269 -390.37269 161.1812 95.655387 5.3125829 382.57564 -390.37269 0 573500 -390.37468 -390.37468 11.448399 36.284306 -15.81904 13.879932 -390.37468 0 573600 -390.37508 -390.37508 -24.215575 -13.150911 -41.679362 -17.816453 -390.37508 0 573700 -390.37516 -390.37516 -1.1239773 -2.2483093 -0.87260043 -0.25102226 -390.37516 0 573800 -390.37516 -390.37516 -0.58629463 -2.96438 0.16540242 1.0400937 -390.37516 0 573900 -390.37516 -390.37516 0.16265134 0.28539867 0.024585061 0.17797028 -390.37516 0 574000 -390.37516 -390.37516 0.030416898 0.021845275 -0.010485444 0.079890864 -390.37516 0 574100 -390.37516 -390.37516 0.058677866 0.19753461 -0.054111029 0.032610017 -390.37516 0 574200 -390.37516 -390.37516 0.34686228 -0.0084030634 0.25025095 0.79873896 -390.37516 0 574300 -390.37516 -390.37516 0.030522943 0.088490473 -0.029473248 0.032551605 -390.37516 0 574400 -390.37516 -390.37516 -0.0020921892 0.00084066025 -0.00030994411 -0.0068072836 -390.37516 0 574500 -390.37516 -390.37516 -0.0010954865 -0.0018931879 0.0038892624 -0.0052825339 -390.37516 0 574600 -390.37516 -390.37516 0.00027192993 0.00025985129 0.00047736661 7.8571889e-05 -390.37516 0 574700 -390.37516 -390.37516 5.189208e-06 -2.8627179e-05 1.3664822e-05 3.0529981e-05 -390.37516 0 574800 -390.37516 -390.37516 2.2880924e-09 4.1486133e-08 1.2522282e-08 -4.7144138e-08 -390.37516 0 574900 -390.37516 -390.37516 1.6755447e-08 1.7938443e-08 1.4721985e-08 1.7605914e-08 -390.37516 0 575000 -390.37516 -390.37516 1.179921e-08 7.1478909e-09 9.9289044e-09 1.8320834e-08 -390.37516 0 575100 -390.37516 -390.37516 6.8654865e-10 3.5465627e-09 -4.5385694e-10 -1.0330598e-09 -390.37516 0 575114 -390.37516 -390.37516 -1.767808e-09 -1.2597611e-09 -1.5607667e-09 -2.4828963e-09 -390.37516 0 Loop time of 1.67921 on 1 procs for 1634 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372692313 -390.375163991 -390.375163991 Force two-norm initial, final = 0.497678 4.02812e-12 Force max component initial, final = 0.461334 2.99343e-12 Final line search alpha, max atom move = 1 2.99343e-12 Iterations, force evaluations = 1634 3268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 81.17 Neigh | 0.097863 | 0.097863 | 0.097863 | 0.0 | 5.83 Comm | 0.059617 | 0.059617 | 0.059617 | 0.0 | 3.55 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.02 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.11 Other | | 0.1565 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 203 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575114 -390.35481 -390.35481 164.01532 125.88276 9.6963389 356.46687 -390.35481 0 575200 -390.35694 -390.35694 -39.325306 -11.84434 -38.042767 -68.088812 -390.35694 0 575300 -390.35703 -390.35703 -1.3694694 -8.8857009 2.4012853 2.3760074 -390.35703 0 575400 -390.35708 -390.35708 -0.60219086 -0.24702541 -0.71077368 -0.84877349 -390.35708 0 575500 -390.35708 -390.35708 0.4432687 0.9789901 0.30261616 0.048199833 -390.35708 0 575600 -390.35708 -390.35708 0.066023074 0.38273212 0.24038987 -0.42505277 -390.35708 0 575700 -390.35708 -390.35708 0.036167973 -0.42830094 0.41004036 0.1267645 -390.35708 0 575800 -390.35708 -390.35708 -0.041473992 -0.041941402 -0.058869041 -0.023611533 -390.35708 0 575900 -390.35708 -390.35708 -0.071915031 -0.13335684 -0.087842404 0.0054541485 -390.35708 0 576000 -390.35708 -390.35708 -0.0059375416 -0.0045050779 -0.0022722287 -0.011035318 -390.35708 0 576068 -390.35708 -390.35708 -0.001843143 -0.0028033216 -0.0054676461 0.0027415386 -390.35708 0 Loop time of 0.974767 on 1 procs for 954 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354805528 -390.35707993 -390.35707993 Force two-norm initial, final = 0.473947 8.98606e-06 Force max component initial, final = 0.429988 6.5989e-06 Final line search alpha, max atom move = 1 6.5989e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73009 | 0.73009 | 0.73009 | 0.0 | 74.90 Neigh | 0.11449 | 0.11449 | 0.11449 | 0.0 | 11.75 Comm | 0.046597 | 0.046597 | 0.046597 | 0.0 | 4.78 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.11 Other | | 0.0823 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 Neighbor list builds = 221 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576068 -390.34245 -390.34245 119.87304 53.576661 -5.5194885 311.56194 -390.34245 0 576100 -390.34366 -390.34366 -30.892591 -29.178131 -35.253065 -28.246577 -390.34366 0 576200 -390.34394 -390.34394 6.9623072 12.992197 3.3263943 4.5683307 -390.34394 0 576300 -390.34401 -390.34401 -1.2718052 -1.1456509 0.74570512 -3.4154697 -390.34401 0 576400 -390.34402 -390.34402 -1.1830846 -1.9300415 -0.96647587 -0.65273652 -390.34402 0 576500 -390.34402 -390.34402 1.9720632 0.51380935 2.8787435 2.5236367 -390.34402 0 576600 -390.34402 -390.34402 0.23610619 0.26633174 0.16072366 0.28126318 -390.34402 0 576700 -390.34402 -390.34402 -0.014173914 -0.016081513 -0.010541501 -0.015898727 -390.34402 0 576800 -390.34402 -390.34402 -0.16257824 -0.28385668 0.04297655 -0.2468546 -390.34402 0 576900 -390.34402 -390.34402 -0.025720306 -0.030055661 -0.047063466 -4.1789766e-05 -390.34402 0 577000 -390.34402 -390.34402 0.0045923936 0.0043942354 0.0042051265 0.005177819 -390.34402 0 577100 -390.34402 -390.34402 0.0015988613 -0.001307273 -0.0011508069 0.0072546639 -390.34402 0 577200 -390.34402 -390.34402 0.0002994223 0.00042157301 0.00040828278 6.8411095e-05 -390.34402 0 577300 -390.34402 -390.34402 3.7931403e-06 4.4601864e-05 1.3919048e-05 -4.7141491e-05 -390.34402 0 577330 -390.34402 -390.34402 3.2831191e-05 3.8640042e-05 1.7883425e-05 4.1970106e-05 -390.34402 0 Loop time of 1.19258 on 1 procs for 1262 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342448648 -390.344021024 -390.344021024 Force two-norm initial, final = 0.395455 7.26274e-08 Force max component initial, final = 0.375943 5.06357e-08 Final line search alpha, max atom move = 1 5.06357e-08 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97776 | 0.97776 | 0.97776 | 0.0 | 81.99 Neigh | 0.070525 | 0.070525 | 0.070525 | 0.0 | 5.91 Comm | 0.03618 | 0.03618 | 0.03618 | 0.0 | 3.03 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.03 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.12 Other | | 0.1064 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577330 -390.33395 -390.33395 75.04965 84.498644 -24.171492 164.8218 -390.33395 0 577400 -390.3345 -390.3345 0.29381039 -13.915982 15.411633 -0.61421938 -390.3345 0 577500 -390.33452 -390.33452 -5.1763694 -10.465586 -0.30859246 -4.7549301 -390.33452 0 577600 -390.33452 -390.33452 -0.51280665 -0.009447262 -1.1868331 -0.34213963 -390.33452 0 577700 -390.33452 -390.33452 -0.062949412 -0.23672817 0.06199686 -0.014116923 -390.33452 0 577800 -390.33452 -390.33452 -0.0060323527 0.005376913 -0.46641685 0.44294288 -390.33452 0 577900 -390.33452 -390.33452 -0.0072496433 -0.022355595 -0.019419639 0.020026304 -390.33452 0 578000 -390.33452 -390.33452 -0.008679013 -0.01014516 -0.0020691128 -0.013822766 -390.33452 0 578100 -390.33452 -390.33452 -0.0034577783 -0.0039875019 -0.0027926923 -0.0035931406 -390.33452 0 578167 -390.33452 -390.33452 -0.0082980709 -0.015194644 -0.0061455487 -0.0035540196 -390.33452 0 Loop time of 0.63748 on 1 procs for 837 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33395129 -390.334524443 -390.334524443 Force two-norm initial, final = 0.23776 2.03872e-05 Force max component initial, final = 0.198945 1.83418e-05 Final line search alpha, max atom move = 1 1.83418e-05 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52737 | 0.52737 | 0.52737 | 0.0 | 82.73 Neigh | 0.013928 | 0.013928 | 0.013928 | 0.0 | 2.18 Comm | 0.020672 | 0.020672 | 0.020672 | 0.0 | 3.24 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.15 Other | | 0.07442 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578167 -390.3282 -390.3282 78.239779 125.82895 -20.1511 129.04149 -390.3282 0 578200 -390.3285 -390.3285 12.15286 7.4396952 25.193494 3.8253902 -390.3285 0 578300 -390.32855 -390.32855 -5.164709 -1.1105928 -13.803863 -0.57967126 -390.32855 0 578400 -390.32855 -390.32855 1.2109697 1.5844085 0.76252004 1.2859805 -390.32855 0 578500 -390.32856 -390.32856 -1.5489455 -0.077695825 -4.4863082 -0.082832472 -390.32856 0 578600 -390.32856 -390.32856 -0.16179327 0.080837533 -0.32114157 -0.24507579 -390.32856 0 578700 -390.32856 -390.32856 0.083920547 -0.015720442 0.12218205 0.14530003 -390.32856 0 578800 -390.32856 -390.32856 -0.078500196 -0.069289576 -0.047829783 -0.11838123 -390.32856 0 578900 -390.32856 -390.32856 0.00047773722 -0.00098647352 0.001881414 0.00053827115 -390.32856 0 579000 -390.32856 -390.32856 -1.0660045e-05 3.239651e-05 -4.4201725e-05 -2.0174919e-05 -390.32856 0 579100 -390.32856 -390.32856 1.4483899e-05 2.1461935e-05 1.9380959e-05 2.6088018e-06 -390.32856 0 579200 -390.32856 -390.32856 -1.4953775e-06 -3.4386028e-06 9.185468e-07 -1.9660764e-06 -390.32856 0 579252 -390.32856 -390.32856 -2.4448077e-07 -2.2898074e-07 -2.9366401e-07 -2.1079756e-07 -390.32856 0 Loop time of 0.802604 on 1 procs for 1085 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.328202569 -390.328559832 -390.328559832 Force two-norm initial, final = 0.226268 5.99896e-10 Force max component initial, final = 0.155779 3.54587e-10 Final line search alpha, max atom move = 1 3.54587e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65574 | 0.65574 | 0.65574 | 0.0 | 81.70 Neigh | 0.037874 | 0.037874 | 0.037874 | 0.0 | 4.72 Comm | 0.026921 | 0.026921 | 0.026921 | 0.0 | 3.35 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.14 Other | | 0.08074 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 112 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579252 -390.32663 -390.32663 74.151061 145.39669 -15.848759 92.905253 -390.32663 0 579300 -390.32678 -390.32678 39.192939 24.087603 75.857398 17.633815 -390.32678 0 579400 -390.3268 -390.3268 0.64887083 4.4564226 -7.1458986 4.6360884 -390.3268 0 579500 -390.3268 -390.3268 -0.56808086 -0.99782891 0.27204816 -0.97846182 -390.3268 0 579600 -390.32681 -390.32681 1.7406521 1.7394279 1.3560609 2.1264676 -390.32681 0 579700 -390.32681 -390.32681 0.055125523 -0.28233717 0.29296049 0.15475325 -390.32681 0 579793 -390.32681 -390.32681 0.012418864 -0.018856721 0.053694861 0.0024184526 -390.32681 0 Loop time of 0.540504 on 1 procs for 541 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.326631559 -390.32680608 -390.32680608 Force two-norm initial, final = 0.213014 7.86671e-05 Force max component initial, final = 0.175547 6.48411e-05 Final line search alpha, max atom move = 1 6.48411e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45008 | 0.45008 | 0.45008 | 0.0 | 83.27 Neigh | 0.032075 | 0.032075 | 0.032075 | 0.0 | 5.93 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 2.72 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.10 Other | | 0.04296 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579793 -390.32632 -390.32632 -0.0118477 3.6762374 -13.293153 9.5813725 -390.32632 0 579800 -390.32632 -390.32632 -2.7172867 7.6864471 -24.286712 8.4484048 -390.32632 0 579900 -390.32633 -390.32633 -0.35874164 -0.016702269 -2.1957636 1.1362409 -390.32633 0 580000 -390.32633 -390.32633 -0.21063247 0.13046613 -0.19516503 -0.5671985 -390.32633 0 580100 -390.32633 -390.32633 -0.0005469993 -0.011085288 0.0044513733 0.0049929166 -390.32633 0 580200 -390.32633 -390.32633 0.01740156 0.049602657 -0.0012272605 0.0038292845 -390.32633 0 580300 -390.32633 -390.32633 -0.0012486585 -0.0021768694 -0.0021387926 0.0005696865 -390.32633 0 580400 -390.32633 -390.32633 -0.013186409 -0.029907013 -0.0017402651 -0.0079119492 -390.32633 0 580500 -390.32633 -390.32633 -0.0013163052 -0.012610836 0.0016078071 0.0070541136 -390.32633 0 580591 -390.32633 -390.32633 0.00015425925 0.00012255045 0.00022656317 0.00011366413 -390.32633 0 Loop time of 0.708713 on 1 procs for 798 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32632378 -390.326329291 -390.326329291 Force two-norm initial, final = 0.0215701 6.30568e-07 Force max component initial, final = 0.0160516 2.73581e-07 Final line search alpha, max atom move = 1 2.73581e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57104 | 0.57104 | 0.57104 | 0.0 | 80.57 Neigh | 0.0041254 | 0.0041254 | 0.0041254 | 0.0 | 0.58 Comm | 0.035482 | 0.035482 | 0.035482 | 0.0 | 5.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.12 Other | | 0.09704 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580591 -390.32554 -390.32554 -10.353765 11.3541 -11.568404 -30.846991 -390.32554 0 580600 -390.32555 -390.32555 -5.2956303 -3.5649336 -8.7743861 -3.5475712 -390.32555 0 580700 -390.32555 -390.32555 0.21872385 0.18713647 0.49566773 -0.026632652 -390.32555 0 580800 -390.32555 -390.32555 -0.27749563 0.24129437 -1.3988704 0.32508916 -390.32555 0 580900 -390.32555 -390.32555 -0.020609364 -0.029806988 -0.025823073 -0.0061980318 -390.32555 0 581000 -390.32555 -390.32555 -0.0097086553 -0.0034184222 -0.013282302 -0.012425242 -390.32555 0 581092 -390.32555 -390.32555 0.00071453664 -0.0011186787 0.0017834225 0.0014788661 -390.32555 0 Loop time of 0.353711 on 1 procs for 501 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325535341 -390.325547857 -390.325547857 Force two-norm initial, final = 0.0436135 3.8028e-06 Force max component initial, final = 0.0372482 2.15349e-06 Final line search alpha, max atom move = 1 2.15349e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29963 | 0.29963 | 0.29963 | 0.0 | 84.71 Neigh | 0.002305 | 0.002305 | 0.002305 | 0.0 | 0.65 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 3.31 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.14 Other | | 0.03947 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581092 -390.32606 -390.32606 -87.608498 -131.84238 -11.038245 -119.94487 -390.32606 0 581100 -390.3261 -390.3261 4.478746 -40.12925 80.117039 -26.551551 -390.3261 0 581200 -390.32628 -390.32628 0.98558689 -0.42718353 3.6662029 -0.28225871 -390.32628 0 581300 -390.32629 -390.32629 3.8353099 1.2149713 9.6178999 0.67305837 -390.32629 0 581400 -390.32629 -390.32629 -0.68480759 -1.3155373 0.37849934 -1.1173848 -390.32629 0 581500 -390.32629 -390.32629 -0.1601346 0.13901355 -0.42279822 -0.19661912 -390.32629 0 581600 -390.32629 -390.32629 0.67900247 0.94390182 0.82717685 0.26592872 -390.32629 0 581700 -390.32629 -390.32629 -0.03072252 -0.016396962 -0.020933837 -0.054836762 -390.32629 0 581800 -390.32629 -390.32629 -0.092783806 0.062593312 -0.22590016 -0.11504457 -390.32629 0 581900 -390.32629 -390.32629 0.055369921 0.019811545 0.22297518 -0.076676965 -390.32629 0 582000 -390.32629 -390.32629 -0.0031970219 -0.0020997408 -0.00081903004 -0.0066722947 -390.32629 0 582100 -390.32629 -390.32629 -0.00081558262 -0.00048989962 -0.003704896 0.0017480478 -390.32629 0 582200 -390.32629 -390.32629 3.941839e-05 4.453742e-05 3.1144171e-05 4.2573579e-05 -390.32629 0 582300 -390.32629 -390.32629 7.1859181e-07 1.3978343e-06 -2.5980645e-06 3.3560057e-06 -390.32629 0 582400 -390.32629 -390.32629 -2.0102058e-07 -6.82938e-08 -1.4829702e-07 -3.8647091e-07 -390.32629 0 582500 -390.32629 -390.32629 1.7255736e-09 1.2361203e-09 2.0963163e-09 1.8442843e-09 -390.32629 0 582532 -390.32629 -390.32629 9.6016744e-09 2.2718317e-08 5.7976669e-09 2.8903906e-10 -390.32629 0 Loop time of 1.14026 on 1 procs for 1440 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.326063046 -390.326289506 -390.326289506 Force two-norm initial, final = 0.220444 2.85e-11 Force max component initial, final = 0.159199 2.74317e-11 Final line search alpha, max atom move = 1 2.74317e-11 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95988 | 0.95988 | 0.95988 | 0.0 | 84.18 Neigh | 0.01846 | 0.01846 | 0.01846 | 0.0 | 1.62 Comm | 0.034193 | 0.034193 | 0.034193 | 0.0 | 3.00 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.03 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.13 Other | | 0.1259 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582532 -390.33097 -390.33097 -82.282028 -110.77456 -1.9265155 -134.14501 -390.33097 0 582600 -390.33134 -390.33134 8.0371704 5.363928 14.294816 4.4527671 -390.33134 0 582700 -390.33135 -390.33135 -9.0440969 -13.161665 -4.8433193 -9.1273066 -390.33135 0 582800 -390.33136 -390.33136 1.8965454 -1.5886606 7.6667534 -0.38845645 -390.33136 0 582900 -390.33136 -390.33136 -0.1123867 0.048437929 -0.38989354 0.0042955115 -390.33136 0 583000 -390.33136 -390.33136 0.088982653 0.10576993 0.065184752 0.095993279 -390.33136 0 583100 -390.33136 -390.33136 -0.031364672 -0.030302022 -0.066354584 0.0025625913 -390.33136 0 583200 -390.33136 -390.33136 0.06029416 0.053341788 0.042059628 0.085481063 -390.33136 0 583300 -390.33136 -390.33136 0.02675733 -0.0098803167 0.069411062 0.020741245 -390.33136 0 583400 -390.33136 -390.33136 0.001460229 0.001983854 0.0034788946 -0.0010820615 -390.33136 0 583500 -390.33136 -390.33136 6.1721409e-05 3.1733757e-05 0.00014567034 7.7601256e-06 -390.33136 0 583600 -390.33136 -390.33136 -7.4301976e-07 -2.4112504e-05 2.2226814e-05 -3.4336964e-07 -390.33136 0 583636 -390.33136 -390.33136 3.9915053e-08 1.2206466e-06 -1.6436611e-06 5.4275964e-07 -390.33136 0 Loop time of 0.965419 on 1 procs for 1104 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330974131 -390.331362473 -390.331362473 Force two-norm initial, final = 0.217586 3.23769e-09 Force max component initial, final = 0.161957 1.98403e-09 Final line search alpha, max atom move = 1 1.98403e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7834 | 0.7834 | 0.7834 | 0.0 | 81.15 Neigh | 0.0076053 | 0.0076053 | 0.0076053 | 0.0 | 0.79 Comm | 0.061392 | 0.061392 | 0.061392 | 0.0 | 6.36 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.12 Other | | 0.1117 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 22 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583636 -390.33953 -390.33953 -73.661361 -67.029856 2.3478407 -156.30207 -390.33953 0 583700 -390.34007 -390.34007 1.311618 5.6341473 -2.8847833 1.1854898 -390.34007 0 583800 -390.34009 -390.34009 -2.007657 -0.76203218 -3.9991284 -1.2618105 -390.34009 0 583900 -390.3401 -390.3401 -0.82789948 -0.33183637 -1.6029626 -0.54889949 -390.3401 0 584000 -390.3401 -390.3401 0.95861844 0.33172511 0.77439588 1.7697343 -390.3401 0 584100 -390.3401 -390.3401 0.13189306 0.26235342 0.187647 -0.054321231 -390.3401 0 584200 -390.3401 -390.3401 -0.005015235 -0.008335027 -0.0012951693 -0.0054155087 -390.3401 0 584300 -390.3401 -390.3401 -0.015897249 -0.0040425088 -0.020652369 -0.022996869 -390.3401 0 584400 -390.3401 -390.3401 -0.02555586 -0.0053981342 -0.048825817 -0.022443628 -390.3401 0 584473 -390.3401 -390.3401 0.0032676691 -0.0039769576 0.014500516 -0.00072055141 -390.3401 0 Loop time of 0.634667 on 1 procs for 837 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339528212 -390.340097777 -390.340097777 Force two-norm initial, final = 0.217086 2.05518e-05 Force max component initial, final = 0.18868 1.75007e-05 Final line search alpha, max atom move = 1 1.75007e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54092 | 0.54092 | 0.54092 | 0.0 | 85.23 Neigh | 0.0089893 | 0.0089893 | 0.0089893 | 0.0 | 1.42 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 3.09 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.13 Other | | 0.06414 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584473 -390.35106 -390.35106 -69.445028 -31.287966 6.0931199 -183.14024 -390.35106 0 584500 -390.35176 -390.35176 -56.254438 -145.06121 -11.299492 -12.40261 -390.35176 0 584600 -390.3519 -390.3519 2.5438324 6.9634643 0.56711533 0.10091755 -390.3519 0 584700 -390.35191 -390.35191 2.2472065 3.0047776 1.8937175 1.8431245 -390.35191 0 584800 -390.35191 -390.35191 1.1676687 0.36607858 2.0908132 1.0461143 -390.35191 0 584900 -390.35191 -390.35191 0.19346612 0.29675513 0.26399048 0.019652745 -390.35191 0 585000 -390.35191 -390.35191 0.098904886 0.04610896 0.058022091 0.19258361 -390.35191 0 585100 -390.35191 -390.35191 -0.012192153 0.035027887 -0.043089411 -0.028514936 -390.35191 0 585200 -390.35191 -390.35191 0.023224576 0.016780192 0.045838595 0.0070549415 -390.35191 0 Loop time of 0.612294 on 1 procs for 727 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351061488 -390.351913618 -390.351913618 Force two-norm initial, final = 0.240206 5.98034e-05 Force max component initial, final = 0.221045 5.53125e-05 Final line search alpha, max atom move = 1 5.53125e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50473 | 0.50473 | 0.50473 | 0.0 | 82.43 Neigh | 0.031173 | 0.031173 | 0.031173 | 0.0 | 5.09 Comm | 0.023567 | 0.023567 | 0.023567 | 0.0 | 3.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.12 Other | | 0.05198 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585200 -390.366 -390.366 -104.68955 -90.375639 -6.7972232 -216.89579 -390.366 0 585300 -390.36724 -390.36724 -1.1082704 -15.193264 2.8220367 9.0464157 -390.36724 0 585400 -390.36726 -390.36726 -0.69791388 -0.35700852 -0.83393789 -0.90279523 -390.36726 0 585500 -390.36726 -390.36726 -0.1123667 0.44081684 -0.30547566 -0.47244129 -390.36726 0 585600 -390.36726 -390.36726 0.873282 0.99443699 0.80731782 0.81809118 -390.36726 0 585700 -390.36726 -390.36726 0.085555485 0.097099624 0.079689067 0.079877765 -390.36726 0 585800 -390.36726 -390.36726 -0.011372112 -0.035867441 0.0045139558 -0.0027628499 -390.36726 0 585900 -390.36726 -390.36726 -0.0095295228 0.0080653627 -0.028512458 -0.0081414736 -390.36726 0 586000 -390.36726 -390.36726 -0.0026708228 -0.0078299582 0.00088994407 -0.0010724544 -390.36726 0 586002 -390.36726 -390.36726 -0.0010405281 -0.0016320486 -0.0010223843 -0.00046715151 -390.36726 0 Loop time of 0.759763 on 1 procs for 802 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366001942 -390.367260492 -390.367260492 Force two-norm initial, final = 0.301924 4.17663e-06 Force max component initial, final = 0.261737 1.96919e-06 Final line search alpha, max atom move = 1 1.96919e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53252 | 0.53252 | 0.53252 | 0.0 | 70.09 Neigh | 0.10126 | 0.10126 | 0.10126 | 0.0 | 13.33 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 2.77 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.11 Other | | 0.104 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586002 -390.3868 -390.3868 -105.39104 -82.896514 -7.3844917 -225.89213 -390.3868 0 586100 -390.38836 -390.38836 -1.3493563 -6.7627733 -10.697406 13.41211 -390.38836 0 586200 -390.38839 -390.38839 1.0667721 -0.97280064 8.5802968 -4.4071797 -390.38839 0 586300 -390.38841 -390.38841 1.0110925 1.689779 2.4242341 -1.0807355 -390.38841 0 586400 -390.38841 -390.38841 0.19316002 0.1944459 0.05536376 0.32967039 -390.38841 0 586500 -390.38841 -390.38841 0.25029863 0.53984714 -0.16146843 0.37251718 -390.38841 0 586600 -390.38841 -390.38841 -0.14155959 -0.060572111 -0.24619903 -0.11790763 -390.38841 0 586697 -390.38841 -390.38841 0.011458895 4.0756891e-05 0.017383386 0.016952542 -390.38841 0 Loop time of 0.691146 on 1 procs for 695 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38679917 -390.388411929 -390.388411929 Force two-norm initial, final = 0.311542 4.11565e-05 Force max component initial, final = 0.272544 2.09659e-05 Final line search alpha, max atom move = 1 2.09659e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53295 | 0.53295 | 0.53295 | 0.0 | 77.11 Neigh | 0.071096 | 0.071096 | 0.071096 | 0.0 | 10.29 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 2.95 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.11 Other | | 0.06585 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586697 -390.41216 -390.41216 -68.687292 -21.523324 7.9053447 -192.4439 -390.41216 0 586700 -390.41225 -390.41225 29.565578 -10.611964 -20.613742 119.92244 -390.41225 0 586800 -390.41397 -390.41397 3.2510115 8.0373841 1.1775635 0.53808697 -390.41397 0 586900 -390.41401 -390.41401 3.1253948 7.426087 2.1337925 -0.18369522 -390.41401 0 587000 -390.41401 -390.41401 -10.336794 -14.069883 -10.559269 -6.38123 -390.41401 0 587100 -390.41401 -390.41401 -0.18644109 0.014944056 -0.75570124 0.18143393 -390.41401 0 587200 -390.41401 -390.41401 -0.088932275 0.15367518 -0.36343636 -0.05703565 -390.41401 0 587300 -390.41401 -390.41401 -0.11284913 -0.84980144 0.26757259 0.24368144 -390.41401 0 587400 -390.41401 -390.41401 0.018852961 -0.031829523 0.015148432 0.073239975 -390.41401 0 587500 -390.41401 -390.41401 -0.095743645 -0.10801199 -0.15378943 -0.025429515 -390.41401 0 587600 -390.41401 -390.41401 0.0017105392 0.020965088 -0.0051876799 -0.010645791 -390.41401 0 587700 -390.41401 -390.41401 -0.0012249124 -0.0013038614 -0.00079145038 -0.0015794253 -390.41401 0 587800 -390.41401 -390.41401 -6.9323721e-06 -1.9829977e-05 -6.1570091e-06 5.1898699e-06 -390.41401 0 587900 -390.41401 -390.41401 4.8515852e-09 -3.4969963e-07 1.6890095e-07 1.9535344e-07 -390.41401 0 588000 -390.41401 -390.41401 4.0356118e-09 -1.5185527e-08 6.777527e-09 2.0514835e-08 -390.41401 0 588031 -390.41401 -390.41401 8.5665015e-09 9.4553063e-09 7.2901911e-09 8.9540072e-09 -390.41401 0 Loop time of 1.19508 on 1 procs for 1334 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412163989 -390.414012525 -390.414012525 Force two-norm initial, final = 0.258227 2.39487e-11 Force max component initial, final = 0.232128 1.14022e-11 Final line search alpha, max atom move = 1 1.14022e-11 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98352 | 0.98352 | 0.98352 | 0.0 | 82.30 Neigh | 0.054825 | 0.054825 | 0.054825 | 0.0 | 4.59 Comm | 0.047517 | 0.047517 | 0.047517 | 0.0 | 3.98 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.12 Other | | 0.1075 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588031 -390.44249 -390.44249 -139.0186 -28.114738 16.741369 -405.68243 -390.44249 0 588100 -390.44523 -390.44523 -5.6245302 -16.73787 -15.332094 15.196373 -390.44523 0 588200 -390.44543 -390.44543 1.4482625 -1.7921562 1.5471971 4.5897465 -390.44543 0 588300 -390.44545 -390.44545 -0.23520429 -0.27126227 -0.21941921 -0.21493138 -390.44545 0 588400 -390.44545 -390.44545 -1.787373 -1.4928697 -1.7330392 -2.13621 -390.44545 0 588500 -390.44545 -390.44545 -0.032463153 0.086573885 -0.15818145 -0.02578189 -390.44545 0 588600 -390.44545 -390.44545 -0.021087234 0.046615864 -0.08334593 -0.026531634 -390.44545 0 588700 -390.44545 -390.44545 -0.0066854821 -0.00091956525 -0.016251248 -0.0028856333 -390.44545 0 588800 -390.44545 -390.44545 -0.0062701391 -0.0043782343 -0.012583839 -0.0018483436 -390.44545 0 588900 -390.44545 -390.44545 -0.0031819885 -0.0083442868 -0.0010185175 -0.00018316132 -390.44545 0 589000 -390.44545 -390.44545 -0.0061433579 0.00091710666 -0.0061361881 -0.013210992 -390.44545 0 589065 -390.44545 -390.44545 0.0020920962 0.0041044315 0.00027397648 0.0018978806 -390.44545 0 Loop time of 0.94054 on 1 procs for 1034 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.442487491 -390.445446187 -390.445446187 Force two-norm initial, final = 0.506843 7.01737e-06 Force max component initial, final = 0.489217 4.94703e-06 Final line search alpha, max atom move = 1 4.94703e-06 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74517 | 0.74517 | 0.74517 | 0.0 | 79.23 Neigh | 0.040634 | 0.040634 | 0.040634 | 0.0 | 4.32 Comm | 0.058949 | 0.058949 | 0.058949 | 0.0 | 6.27 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.11 Other | | 0.09451 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589065 -390.47677 -390.47677 -154.53494 -38.017875 -18.4237 -407.16325 -390.47677 0 589100 -390.47893 -390.47893 -43.431134 -62.789685 -28.854125 -38.649593 -390.47893 0 589200 -390.47915 -390.47915 -9.6920062 -10.874556 -6.1403415 -12.061121 -390.47915 0 589300 -390.47916 -390.47916 -0.93180308 -0.91124048 -0.94595943 -0.93820933 -390.47916 0 589400 -390.47916 -390.47916 0.14191967 -0.11916424 0.30462311 0.24030014 -390.47916 0 589500 -390.47916 -390.47916 0.055675468 0.011744912 0.036274335 0.11900716 -390.47916 0 589600 -390.47916 -390.47916 -0.08914052 -0.22694131 -0.036634812 -0.0038454395 -390.47916 0 589700 -390.47916 -390.47916 0.0015862203 0.00367667 0.0067541703 -0.0056721793 -390.47916 0 589800 -390.47916 -390.47916 -0.0013264301 0.001411598 -0.0037860876 -0.0016048007 -390.47916 0 589871 -390.47916 -390.47916 -0.0014928534 -0.0032931804 -6.281988e-05 -0.0011225598 -390.47916 0 Loop time of 0.53267 on 1 procs for 806 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476770867 -390.479164639 -390.479164639 Force two-norm initial, final = 0.508723 5.66147e-06 Force max component initial, final = 0.490793 3.96768e-06 Final line search alpha, max atom move = 1 3.96768e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42962 | 0.42962 | 0.42962 | 0.0 | 80.65 Neigh | 0.032123 | 0.032123 | 0.032123 | 0.0 | 6.03 Comm | 0.018349 | 0.018349 | 0.018349 | 0.0 | 3.44 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.13 Other | | 0.05173 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589871 -390.50581 -390.50581 -151.34769 -49.148642 -25.6175 -379.27693 -390.50581 0 589900 -390.50742 -390.50742 61.466581 52.49864 65.463197 66.437907 -390.50742 0 590000 -390.50765 -390.50765 -6.4093215 -7.6280356 -6.9305973 -4.6693314 -390.50765 0 590100 -390.50766 -390.50766 -0.21979393 0.24029903 -0.50135081 -0.39833002 -390.50766 0 590200 -390.50767 -390.50767 0.1021865 0.028214497 0.16435101 0.11399399 -390.50767 0 590300 -390.50767 -390.50767 3.769104 4.684 3.2829315 3.3403805 -390.50767 0 590400 -390.50767 -390.50767 0.0041068686 0.0057254638 -0.00035532628 0.0069504682 -390.50767 0 590500 -390.50767 -390.50767 0.0058216852 0.017919191 0.0018778404 -0.0023319753 -390.50767 0 590590 -390.50767 -390.50767 0.012038544 0.016544216 0.0075887558 0.011982661 -390.50767 0 Loop time of 0.50091 on 1 procs for 719 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505809441 -390.507665773 -390.507665773 Force two-norm initial, final = 0.472981 2.64244e-05 Force max component initial, final = 0.457054 1.99284e-05 Final line search alpha, max atom move = 1 1.99284e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38964 | 0.38964 | 0.38964 | 0.0 | 77.79 Neigh | 0.042082 | 0.042082 | 0.042082 | 0.0 | 8.40 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 3.61 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.13 Other | | 0.0503 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590590 -390.52395 -390.52395 -89.619868 -28.578852 -12.517676 -227.76308 -390.52395 0 590600 -390.52428 -390.52428 65.933868 55.086953 100.44232 42.272333 -390.52428 0 590700 -390.5245 -390.5245 5.5920539 10.043945 2.6967789 4.0354379 -390.5245 0 590800 -390.52451 -390.52451 0.89929149 0.92791715 1.4790846 0.29087272 -390.52451 0 590900 -390.52451 -390.52451 -0.15516738 -0.059892771 -0.23483279 -0.17077658 -390.52451 0 591000 -390.52451 -390.52451 -0.14008263 -0.050259693 -0.31940579 -0.050582408 -390.52451 0 591100 -390.52451 -390.52451 -0.0077506799 -0.027705969 0.054134987 -0.049681058 -390.52451 0 591149 -390.52451 -390.52451 -0.0012005037 0.0056001039 -0.013071567 0.0038699518 -390.52451 0 Loop time of 0.474663 on 1 procs for 559 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523952205 -390.524509854 -390.524509854 Force two-norm initial, final = 0.282771 3.00368e-05 Force max component initial, final = 0.274396 1.57446e-05 Final line search alpha, max atom move = 1 1.57446e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33661 | 0.33661 | 0.33661 | 0.0 | 70.91 Neigh | 0.046467 | 0.046467 | 0.046467 | 0.0 | 9.79 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 5.64 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.10 Other | | 0.06423 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591149 -390.52589 -390.52589 -11.314866 -9.1896621 6.0596505 -30.814588 -390.52589 0 591200 -390.5259 -390.5259 -0.10610025 0.83201521 -1.6712723 0.52095638 -390.5259 0 591300 -390.5259 -390.5259 0.063755934 0.5028042 -0.12066298 -0.19087342 -390.5259 0 591400 -390.5259 -390.5259 -0.0056792889 -0.0013536588 -0.013514768 -0.0021694401 -390.5259 0 591500 -390.5259 -390.5259 0.0054694013 0.003529977 0.0086703842 0.0042078426 -390.5259 0 591600 -390.5259 -390.5259 -0.021579844 -0.031626744 -0.010454523 -0.022658266 -390.5259 0 591700 -390.5259 -390.5259 -6.4820713e-05 0.00041467623 -0.00046973564 -0.00013940273 -390.5259 0 591800 -390.5259 -390.5259 -1.563808e-05 -1.6188309e-05 -7.863104e-06 -2.2862827e-05 -390.5259 0 591900 -390.5259 -390.5259 4.0006236e-08 4.7973653e-08 3.3649561e-08 3.8395495e-08 -390.5259 0 592000 -390.5259 -390.5259 -5.8516901e-08 -8.8963594e-08 -5.280502e-08 -3.3782089e-08 -390.5259 0 592036 -390.5259 -390.5259 -8.3021489e-09 -1.0653252e-08 -5.4539653e-09 -8.7992295e-09 -390.5259 0 Loop time of 0.552729 on 1 procs for 887 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525889239 -390.525896921 -390.525896921 Force two-norm initial, final = 0.0402903 1.86573e-11 Force max component initial, final = 0.0371182 1.28324e-11 Final line search alpha, max atom move = 1 1.28324e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46985 | 0.46985 | 0.46985 | 0.0 | 85.01 Neigh | 0.0034866 | 0.0034866 | 0.0034866 | 0.0 | 0.63 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 3.28 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.14 Other | | 0.06027 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592036 -390.51136 -390.51136 67.696694 6.9169173 32.979671 163.19349 -390.51136 0 592100 -390.51183 -390.51183 -0.71139206 -5.7250805 2.5505703 1.0403341 -390.51183 0 592200 -390.51185 -390.51185 -0.93479983 -2.4357731 0.68547617 -1.0541025 -390.51185 0 592300 -390.51185 -390.51185 -0.65658074 -0.43022156 -0.78885252 -0.75066815 -390.51185 0 592400 -390.51185 -390.51185 -0.034113624 -0.19061418 0.15084331 -0.06257 -390.51185 0 592500 -390.51185 -390.51185 0.10292736 0.13547379 0.14749648 0.025811821 -390.51185 0 592600 -390.51185 -390.51185 -0.010982881 -0.027372695 0.0023095432 -0.0078854913 -390.51185 0 592700 -390.51185 -390.51185 -0.00066367332 -0.0043855526 0.0041678181 -0.0017732855 -390.51185 0 592800 -390.51185 -390.51185 -0.0011500129 -0.0027538442 -0.0057792621 0.0050830674 -390.51185 0 592900 -390.51185 -390.51185 0.00067633258 0.00080651936 0.0014745336 -0.00025205527 -390.51185 0 593000 -390.51185 -390.51185 9.2736682e-05 9.745881e-05 9.0513297e-05 9.0237941e-05 -390.51185 0 593100 -390.51185 -390.51185 3.236946e-05 3.5659571e-05 3.182355e-05 2.9625258e-05 -390.51185 0 593200 -390.51185 -390.51185 -9.7339226e-10 2.440754e-09 -1.4882957e-08 9.5220259e-09 -390.51185 0 593215 -390.51185 -390.51185 9.3784501e-09 6.7034466e-09 8.7976618e-09 1.2634242e-08 -390.51185 0 Loop time of 0.845703 on 1 procs for 1179 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511361736 -390.511847842 -390.511847842 Force two-norm initial, final = 0.212139 3.56772e-11 Force max component initial, final = 0.196575 1.52173e-11 Final line search alpha, max atom move = 1 1.52173e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70581 | 0.70581 | 0.70581 | 0.0 | 83.46 Neigh | 0.022349 | 0.022349 | 0.022349 | 0.0 | 2.64 Comm | 0.032307 | 0.032307 | 0.032307 | 0.0 | 3.82 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.12 Other | | 0.08398 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593215 -390.48452 -390.48452 104.69972 -10.416094 10.337818 314.17743 -390.48452 0 593300 -390.48599 -390.48599 -8.1317323 -5.7038163 -1.0102273 -17.681153 -390.48599 0 593400 -390.48603 -390.48603 -0.68409171 -0.65119719 -1.4169401 0.015862213 -390.48603 0 593500 -390.48603 -390.48603 0.31177304 1.3488548 -0.6122615 0.19872578 -390.48603 0 593600 -390.48603 -390.48603 0.040780806 0.051934983 0.050387644 0.020019791 -390.48603 0 593700 -390.48603 -390.48603 -0.035251491 -0.1028819 -0.0001001063 -0.0027724692 -390.48603 0 593800 -390.48603 -390.48603 -0.0094265216 0.0042833691 -0.015506189 -0.017056745 -390.48603 0 593900 -390.48603 -390.48603 -0.0039242803 -0.0083373616 -0.002677861 -0.00075761835 -390.48603 0 594000 -390.48603 -390.48603 0.0034261871 0.0019654633 0.0036119588 0.0047011392 -390.48603 0 594100 -390.48603 -390.48603 0.00019255586 -5.1522991e-05 -3.9982224e-05 0.00066917281 -390.48603 0 594200 -390.48603 -390.48603 0.00027273022 0.00070830987 0.00020228519 -9.2404394e-05 -390.48603 0 594300 -390.48603 -390.48603 -1.7601641e-05 1.0225855e-06 -6.9345825e-06 -4.6892925e-05 -390.48603 0 594400 -390.48603 -390.48603 2.5260024e-09 1.538679e-06 -9.0280769e-07 -6.2829335e-07 -390.48603 0 594440 -390.48603 -390.48603 1.0244862e-06 1.1110907e-06 1.065013e-06 8.9735508e-07 -390.48603 0 Loop time of 1.49308 on 1 procs for 1225 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484515191 -390.486027197 -390.486027197 Force two-norm initial, final = 0.396151 2.37099e-09 Force max component initial, final = 0.378484 1.33898e-09 Final line search alpha, max atom move = 1 1.33898e-09 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 79.96 Neigh | 0.094654 | 0.094654 | 0.094654 | 0.0 | 6.34 Comm | 0.033704 | 0.033704 | 0.033704 | 0.0 | 2.26 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.10 Other | | 0.1692 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594440 -390.45256 -390.45256 99.176501 -21.972527 -20.58515 340.08718 -390.45256 0 594500 -390.45466 -390.45466 -50.552731 -47.369507 -56.165499 -48.123188 -390.45466 0 594600 -390.45475 -390.45475 -0.78854123 -0.45384652 -0.62537139 -1.2864058 -390.45475 0 594700 -390.45476 -390.45476 -0.15123712 -0.04637856 -0.34997692 -0.057355883 -390.45476 0 594800 -390.45476 -390.45476 -0.0024961942 0.028339952 0.0026918208 -0.038520355 -390.45476 0 594900 -390.45476 -390.45476 -0.031138131 -0.031491985 0.055198966 -0.11712137 -390.45476 0 595000 -390.45476 -390.45476 0.0035523619 0.0066533566 0.01043813 -0.0064344004 -390.45476 0 595057 -390.45476 -390.45476 -0.014928081 -0.023383069 0.013683288 -0.035084463 -390.45476 0 Loop time of 0.717448 on 1 procs for 617 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452555158 -390.454755847 -390.454755847 Force two-norm initial, final = 0.433272 5.42645e-05 Force max component initial, final = 0.409772 4.22599e-05 Final line search alpha, max atom move = 1 4.22599e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53556 | 0.53556 | 0.53556 | 0.0 | 74.65 Neigh | 0.08904 | 0.08904 | 0.08904 | 0.0 | 12.41 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 2.77 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.11 Other | | 0.07211 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 127 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595057 -390.42033 -390.42033 123.70335 16.095748 -11.062387 366.0767 -390.42033 0 595100 -390.42252 -390.42252 17.976102 -37.318689 -3.7251799 94.972175 -390.42252 0 595200 -390.42279 -390.42279 -12.437404 -18.314522 -18.727472 -0.27021753 -390.42279 0 595300 -390.42285 -390.42285 2.2174047 1.3028584 3.2975912 2.0517645 -390.42285 0 595400 -390.42285 -390.42285 -0.48273811 -1.4728385 0.065364235 -0.040740029 -390.42285 0 595500 -390.42285 -390.42285 1.2978758 1.5148906 1.6132746 0.76546231 -390.42285 0 595600 -390.42285 -390.42285 -0.0096337485 -0.12855571 -0.011752017 0.11140648 -390.42285 0 595700 -390.42285 -390.42285 0.016580399 0.024067723 0.0072561876 0.018417287 -390.42285 0 595800 -390.42285 -390.42285 0.0009223123 0.00025465498 -0.0001410523 0.0026533342 -390.42285 0 595900 -390.42285 -390.42285 -6.3892652e-05 -0.00057721959 0.0004576732 -7.2131566e-05 -390.42285 0 596000 -390.42285 -390.42285 -1.1638173e-05 -6.1378564e-06 -2.4896921e-05 -3.8797419e-06 -390.42285 0 596100 -390.42285 -390.42285 -1.7563089e-06 -2.0304655e-06 -2.5677526e-06 -6.7070843e-07 -390.42285 0 596200 -390.42285 -390.42285 1.8418901e-09 -1.2358277e-09 -2.1202186e-09 8.8817166e-09 -390.42285 0 596213 -390.42285 -390.42285 1.5945195e-08 1.2879894e-08 2.2429756e-08 1.2525936e-08 -390.42285 0 Loop time of 1.01131 on 1 procs for 1156 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420333526 -390.422852178 -390.422852178 Force two-norm initial, final = 0.466058 3.8966e-11 Force max component initial, final = 0.441183 2.70441e-11 Final line search alpha, max atom move = 1 2.70441e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77216 | 0.77216 | 0.77216 | 0.0 | 76.35 Neigh | 0.072056 | 0.072056 | 0.072056 | 0.0 | 7.13 Comm | 0.035886 | 0.035886 | 0.035886 | 0.0 | 3.55 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.14 Other | | 0.1296 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596213 -390.40515 -390.40515 123.09204 63.96973 37.922262 267.38414 -390.40515 0 596300 -390.40623 -390.40623 -7.9076353 -6.9559397 -7.0502782 -9.7166882 -390.40623 0 596400 -390.40627 -390.40627 -2.3739875 -6.1667881 -3.0076198 2.0524454 -390.40627 0 596500 -390.40627 -390.40627 1.2969239 2.1544116 1.117566 0.61879418 -390.40627 0 596600 -390.40628 -390.40628 0.12524457 0.12903714 0.2123258 0.034370778 -390.40628 0 596700 -390.40628 -390.40628 0.04055106 0.14637123 0.035492171 -0.060210219 -390.40628 0 596800 -390.40628 -390.40628 -0.051778819 -0.32401314 -0.089119587 0.25779627 -390.40628 0 596900 -390.40628 -390.40628 0.043236029 0.055791543 0.029386184 0.04453036 -390.40628 0 597000 -390.40628 -390.40628 0.0091720699 0.011166239 0.010061485 0.0062884861 -390.40628 0 597100 -390.40628 -390.40628 0.0052681837 0.0056942382 0.0091688713 0.00094144154 -390.40628 0 597200 -390.40628 -390.40628 0.015003534 0.017159254 0.020091124 0.0077602242 -390.40628 0 597282 -390.40628 -390.40628 0.00077514204 0.0034751325 -0.0039590791 0.0028093726 -390.40628 0 Loop time of 1.14696 on 1 procs for 1069 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405150237 -390.406275879 -390.406275879 Force two-norm initial, final = 0.347167 8.6562e-06 Force max component initial, final = 0.322343 4.77447e-06 Final line search alpha, max atom move = 1 4.77447e-06 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91714 | 0.91714 | 0.91714 | 0.0 | 79.96 Neigh | 0.063562 | 0.063562 | 0.063562 | 0.0 | 5.54 Comm | 0.03128 | 0.03128 | 0.03128 | 0.0 | 2.73 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.10 Other | | 0.1335 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 166 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597282 -390.3763 -390.3763 143.77975 67.852096 -8.4157665 371.90291 -390.3763 0 597300 -390.37818 -390.37818 -274.70012 -412.65142 -260.64303 -150.80589 -390.37818 0 597400 -390.37875 -390.37875 -25.86705 -65.170359 -18.974622 6.5438308 -390.37875 0 597500 -390.37879 -390.37879 -21.487759 -16.875911 -28.342545 -19.244819 -390.37879 0 597600 -390.3788 -390.3788 -0.6577006 -0.081268842 -2.5107212 0.61888824 -390.3788 0 597700 -390.37881 -390.37881 -3.9504929 -1.0933872 -4.6221478 -6.1359436 -390.37881 0 597800 -390.37881 -390.37881 1.0688343 1.2787533 1.1159427 0.81180694 -390.37881 0 597900 -390.37881 -390.37881 -1.0110588 -1.5672502 -0.33682407 -1.1291023 -390.37881 0 598000 -390.37881 -390.37881 -0.092981727 -0.11250367 -0.078837393 -0.087604115 -390.37881 0 598100 -390.37881 -390.37881 0.00063146897 0.0069180764 -0.0034527728 -0.0015708966 -390.37881 0 598181 -390.37881 -390.37881 0.0047946364 -0.012240239 0.016332615 0.010291534 -390.37881 0 Loop time of 0.789628 on 1 procs for 899 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.376295645 -390.378807756 -390.378807756 Force two-norm initial, final = 0.479262 2.77929e-05 Force max component initial, final = 0.448458 1.9705e-05 Final line search alpha, max atom move = 1 1.9705e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5578 | 0.5578 | 0.5578 | 0.0 | 70.64 Neigh | 0.13346 | 0.13346 | 0.13346 | 0.0 | 16.90 Comm | 0.027123 | 0.027123 | 0.027123 | 0.0 | 3.43 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.12 Other | | 0.07011 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 232 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598181 -390.35587 -390.35587 174.24321 136.00686 12.503105 374.21968 -390.35587 0 598200 -390.35765 -390.35765 -69.002302 -204.23067 -48.881799 46.105566 -390.35765 0 598300 -390.3583 -390.3583 1.9095188 20.726143 1.1524644 -16.150051 -390.3583 0 598400 -390.35841 -390.35841 0.31549671 -2.2610766 0.96807162 2.2394951 -390.35841 0 598500 -390.35842 -390.35842 0.88837201 2.1005201 0.77043413 -0.20583817 -390.35842 0 598600 -390.35842 -390.35842 -0.72402603 -0.75277399 -0.73742727 -0.68187682 -390.35842 0 598700 -390.35842 -390.35842 0.031483134 -0.14954479 -0.50672099 0.75071518 -390.35842 0 598800 -390.35842 -390.35842 0.2011193 -0.075921782 0.56708417 0.11219552 -390.35842 0 598891 -390.35842 -390.35842 0.014750799 0.033465284 0.020766475 -0.0099793627 -390.35842 0 Loop time of 0.695567 on 1 procs for 710 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355870023 -390.35841678 -390.35841678 Force two-norm initial, final = 0.499788 8.50055e-05 Force max component initial, final = 0.451396 4.03789e-05 Final line search alpha, max atom move = 1 4.03789e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47558 | 0.47558 | 0.47558 | 0.0 | 68.37 Neigh | 0.13917 | 0.13917 | 0.13917 | 0.0 | 20.01 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 3.22 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.11 Other | | 0.05749 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 200 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598891 -390.34235 -390.34235 112.58803 38.786526 -15.18062 314.1582 -390.34235 0 598900 -390.34312 -390.34312 -17.247662 -384.69624 124.98981 207.96344 -390.34312 0 599000 -390.34391 -390.34391 -16.000125 -36.214087 -10.344091 -1.442197 -390.34391 0 599100 -390.34401 -390.34401 -1.5172079 -4.5750782 1.1571933 -1.1337388 -390.34401 0 599200 -390.34402 -390.34402 0.87915748 0.53200241 0.97516409 1.1303059 -390.34402 0 599300 -390.34402 -390.34402 2.6635855 5.0152626 1.9964146 0.97907936 -390.34402 0 599400 -390.34402 -390.34402 -1.5111906 -2.077029 -0.86737312 -1.5891696 -390.34402 0 599500 -390.34402 -390.34402 -0.044536573 -0.12771721 -0.017915021 0.012022511 -390.34402 0 599600 -390.34402 -390.34402 0.020906071 0.051486938 -0.00017385485 0.011405129 -390.34402 0 599700 -390.34402 -390.34402 -0.033736406 -0.013361545 -0.049234755 -0.038612917 -390.34402 0 599800 -390.34402 -390.34402 0.019856025 0.010822749 0.042100762 0.0066445645 -390.34402 0 599900 -390.34402 -390.34402 0.0026258844 0.0025954232 0.0023408164 0.0029414136 -390.34402 0 600000 -390.34402 -390.34402 0.00093349342 0.0045152213 -0.0011639271 -0.00055081392 -390.34402 0 600100 -390.34402 -390.34402 -0.0011382254 -0.001191679 -0.0017649001 -0.00045809706 -390.34402 0 600200 -390.34402 -390.34402 2.1351429e-06 5.1006474e-06 2.4523991e-06 -1.1476177e-06 -390.34402 0 600300 -390.34402 -390.34402 1.5638962e-07 -7.1449266e-07 -3.9164965e-07 1.5753111e-06 -390.34402 0 600305 -390.34402 -390.34402 -6.9073592e-08 -5.8940622e-08 -9.7166098e-08 -5.1114055e-08 -390.34402 0 Loop time of 1.05022 on 1 procs for 1414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342354466 -390.344018954 -390.344018954 Force two-norm initial, final = 0.39742 2.10535e-10 Force max component initial, final = 0.379082 1.17298e-10 Final line search alpha, max atom move = 1 1.17298e-10 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82299 | 0.82299 | 0.82299 | 0.0 | 78.36 Neigh | 0.079077 | 0.079077 | 0.079077 | 0.0 | 7.53 Comm | 0.038292 | 0.038292 | 0.038292 | 0.0 | 3.65 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.03 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.14 Other | | 0.1081 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 212 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600305 -390.33221 -390.33221 70.833824 63.818914 -27.549698 176.23225 -390.33221 0 600400 -390.33289 -390.33289 -4.8844289 6.623745 -15.278836 -5.9981953 -390.33289 0 600500 -390.33291 -390.33291 -3.2256837 1.607938 -7.6145808 -3.6704083 -390.33291 0 600600 -390.33291 -390.33291 -0.319828 -0.7838939 -0.0037224887 -0.17186762 -390.33291 0 600700 -390.33291 -390.33291 -0.13394446 -0.051474937 -0.21849256 -0.13186589 -390.33291 0 600800 -390.33291 -390.33291 -1.7935106 -0.29586264 -3.2777474 -1.8069216 -390.33291 0 600900 -390.33291 -390.33291 0.0095137771 0.0032882958 0.018294433 0.0069586021 -390.33291 0 601000 -390.33291 -390.33291 0.030750667 0.034492577 0.034523367 0.023236057 -390.33291 0 601100 -390.33291 -390.33291 0.00319609 0.025104056 0.015251167 -0.030766953 -390.33291 0 601200 -390.33291 -390.33291 0.0036995097 0.01230388 -0.0032526453 0.0020472944 -390.33291 0 601300 -390.33291 -390.33291 -0.0050301926 -0.0058614804 -0.0081562417 -0.0010728556 -390.33291 0 601400 -390.33291 -390.33291 0.0029928557 0.00020129178 -0.0093061295 0.018083405 -390.33291 0 601500 -390.33291 -390.33291 0.0021122708 0.0019627992 0.0010920249 0.0032819883 -390.33291 0 601600 -390.33291 -390.33291 0.0006763019 5.5273355e-05 0.00033215458 0.0016414777 -390.33291 0 601700 -390.33291 -390.33291 6.0712774e-05 -6.679225e-05 0.00016779192 8.1138651e-05 -390.33291 0 601800 -390.33291 -390.33291 2.211255e-05 7.5302255e-06 2.7819439e-05 3.0987984e-05 -390.33291 0 601900 -390.33291 -390.33291 1.0359058e-06 8.5803238e-07 1.2421305e-06 1.0075545e-06 -390.33291 0 602000 -390.33291 -390.33291 5.8613773e-08 6.7215333e-08 6.9681647e-08 3.8944338e-08 -390.33291 0 602096 -390.33291 -390.33291 1.3878546e-09 9.1830177e-10 1.7336918e-09 1.5115701e-09 -390.33291 0 Loop time of 1.28417 on 1 procs for 1791 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332205165 -390.332910834 -390.332910834 Force two-norm initial, final = 0.242769 5.38607e-12 Force max component initial, final = 0.212718 2.0931e-12 Final line search alpha, max atom move = 1 2.0931e-12 Iterations, force evaluations = 1791 3582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 82.42 Neigh | 0.028961 | 0.028961 | 0.028961 | 0.0 | 2.26 Comm | 0.049957 | 0.049957 | 0.049957 | 0.0 | 3.89 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.03 Modify | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 0.14 Other | | 0.1447 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 80 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602096 -390.32461 -390.32461 78.892963 106.14461 -22.494454 153.02873 -390.32461 0 602100 -390.32464 -390.32464 10.447866 61.667795 -137.68281 107.35861 -390.32464 0 602200 -390.32504 -390.32504 10.97078 10.193154 14.507454 8.211732 -390.32504 0 602300 -390.32506 -390.32506 1.6234894 0.31040822 3.9237698 0.63629013 -390.32506 0 602400 -390.32507 -390.32507 -1.7217366 5.9346257 -13.656086 2.5562506 -390.32507 0 602500 -390.32507 -390.32507 -5.3543946 -4.5126521 -6.526559 -5.0239726 -390.32507 0 602573 -390.32507 -390.32507 -0.060818509 -0.077575566 -0.068305378 -0.036574584 -390.32507 0 Loop time of 0.48782 on 1 procs for 477 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324608045 -390.325070842 -390.325070842 Force two-norm initial, final = 0.236328 0.000172472 Force max component initial, final = 0.184737 9.36546e-05 Final line search alpha, max atom move = 1 9.36546e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34775 | 0.34775 | 0.34775 | 0.0 | 71.29 Neigh | 0.087121 | 0.087121 | 0.087121 | 0.0 | 17.86 Comm | 0.014694 | 0.014694 | 0.014694 | 0.0 | 3.01 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.10 Other | | 0.03763 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602573 -390.32092 -390.32092 85.720432 153.42868 -17.789563 121.52218 -390.32092 0 602600 -390.32117 -390.32117 -18.374216 -9.8761024 -49.54185 4.2953034 -390.32117 0 602700 -390.32121 -390.32121 5.1108558 6.3689459 2.8742084 6.0894132 -390.32121 0 602800 -390.32122 -390.32122 0.33998775 -0.32164956 1.747251 -0.40563821 -390.32122 0 602900 -390.32122 -390.32122 1.4571462 0.64913634 3.3038361 0.41846622 -390.32122 0 603000 -390.32122 -390.32122 -0.311466 -0.37765774 -0.27154544 -0.28519481 -390.32122 0 603100 -390.32122 -390.32122 -0.48900643 -0.11302341 -1.3545334 0.00053746712 -390.32122 0 603200 -390.32122 -390.32122 0.18042056 0.59288774 -0.065629855 0.014003799 -390.32122 0 603300 -390.32122 -390.32122 -0.0012203904 0.03970786 -0.040437062 -0.0029319696 -390.32122 0 603400 -390.32122 -390.32122 -0.019213739 -0.030369245 -0.0081475892 -0.019124384 -390.32122 0 603414 -390.32122 -390.32122 -0.0090921953 -0.0085338407 -0.0084261782 -0.010316567 -390.32122 0 Loop time of 0.751846 on 1 procs for 841 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320916759 -390.321219538 -390.321219538 Force two-norm initial, final = 0.242957 2.37267e-05 Force max component initial, final = 0.185245 1.24566e-05 Final line search alpha, max atom move = 1 1.24566e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53679 | 0.53679 | 0.53679 | 0.0 | 71.40 Neigh | 0.081392 | 0.081392 | 0.081392 | 0.0 | 10.83 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 3.15 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.12 Other | | 0.1089 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603414 -390.32067 -390.32067 28.257075 54.1893 -14.786804 45.368728 -390.32067 0 603500 -390.32071 -390.32071 -3.4131295 -1.1293121 -8.4579592 -0.65211725 -390.32071 0 603600 -390.32071 -390.32071 0.85872472 0.47944534 1.4114334 0.68529538 -390.32071 0 603700 -390.32071 -390.32071 0.80877353 0.72402536 0.8651679 0.83712732 -390.32071 0 603800 -390.32071 -390.32071 -0.00039813471 0.0016418331 -0.0050612991 0.0022250619 -390.32071 0 603900 -390.32071 -390.32071 0.0022335739 0.0033209748 0.0029782483 0.00040149866 -390.32071 0 603952 -390.32071 -390.32071 0.0014016324 0.0028560572 0.0024191588 -0.0010703187 -390.32071 0 Loop time of 0.375456 on 1 procs for 538 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320672299 -390.320710017 -390.320710017 Force two-norm initial, final = 0.0897229 5.76302e-06 Force max component initial, final = 0.0654355 3.44878e-06 Final line search alpha, max atom move = 1 3.44878e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3052 | 0.3052 | 0.3052 | 0.0 | 81.29 Neigh | 0.016223 | 0.016223 | 0.016223 | 0.0 | 4.32 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 3.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.16 Other | | 0.04013 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603952 -390.32012 -390.32012 -3.303546 7.5850196 -10.298492 -7.1971657 -390.32012 0 604000 -390.32012 -390.32012 0.13751372 0.047084917 0.33596471 0.029491535 -390.32012 0 604100 -390.32012 -390.32012 -0.084740518 -0.19990064 0.064332726 -0.11865364 -390.32012 0 604200 -390.32012 -390.32012 -0.0090387466 -0.011618665 -0.0091124459 -0.0063851291 -390.32012 0 604235 -390.32012 -390.32012 0.0020164783 -0.0015227684 0.005415033 0.0021571704 -390.32012 0 Loop time of 0.254383 on 1 procs for 283 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320123344 -390.32012386 -390.32012386 Force two-norm initial, final = 0.0177727 1.02735e-05 Force max component initial, final = 0.0124364 6.53917e-06 Final line search alpha, max atom move = 1 6.53917e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21257 | 0.21257 | 0.21257 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 7.42 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.13 Other | | 0.02256 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604235 -390.31959 -390.31959 -44.277644 -54.346163 -9.2964056 -69.190363 -390.31959 0 604300 -390.31966 -390.31966 -16.275665 -7.534594 -22.879874 -18.412528 -390.31966 0 604400 -390.31966 -390.31966 2.507348 3.3035932 1.2761475 2.9423033 -390.31966 0 604500 -390.31966 -390.31966 -0.30221657 -0.3329186 -1.1799171 0.60618596 -390.31966 0 604600 -390.31966 -390.31966 -0.030953509 0.058071357 -0.1002666 -0.050665285 -390.31966 0 604700 -390.31966 -390.31966 0.12119723 -0.047074566 0.19429659 0.21636966 -390.31966 0 604800 -390.31966 -390.31966 0.040338261 0.082228901 -0.045449919 0.084235803 -390.31966 0 604900 -390.31966 -390.31966 0.00082024648 0.001202914 0.00030555574 0.00095226966 -390.31966 0 604913 -390.31966 -390.31966 -0.00046613307 0.00092704447 -0.00087906098 -0.0014463827 -390.31966 0 Loop time of 0.470502 on 1 procs for 678 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319585602 -390.319663453 -390.319663453 Force two-norm initial, final = 0.110104 2.57688e-06 Force max component initial, final = 0.0835533 1.7466e-06 Final line search alpha, max atom move = 1 1.7466e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38854 | 0.38854 | 0.38854 | 0.0 | 82.58 Neigh | 0.015872 | 0.015872 | 0.015872 | 0.0 | 3.37 Comm | 0.015919 | 0.015919 | 0.015919 | 0.0 | 3.38 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.14 Other | | 0.0494 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604913 -390.32262 -390.32262 -94.894988 -135.73217 -6.7594017 -142.19339 -390.32262 0 605000 -390.32293 -390.32293 -0.84192587 19.58986 -31.068092 8.9524543 -390.32293 0 605100 -390.32295 -390.32295 -4.6188942 7.7774651 -29.652621 8.0184737 -390.32295 0 605200 -390.32296 -390.32296 4.8195598 6.5939693 2.7209366 5.1437734 -390.32296 0 605300 -390.32296 -390.32296 -5.2233284 -5.2789053 -6.2673053 -4.1237747 -390.32296 0 605400 -390.32296 -390.32296 0.90277948 1.1141217 0.66890415 0.92531262 -390.32296 0 605500 -390.32296 -390.32296 -0.22194311 -0.20567545 -0.28837824 -0.17177563 -390.32296 0 605600 -390.32296 -390.32296 -0.17876721 0.032509119 -0.62739411 0.058583354 -390.32296 0 605700 -390.32296 -390.32296 0.0026829191 0.0033300549 0.0073455043 -0.002626802 -390.32296 0 605800 -390.32296 -390.32296 6.7566936e-05 -0.00087870632 0.0012658417 -0.00018443452 -390.32296 0 605808 -390.32296 -390.32296 4.890495e-07 -0.00028504564 0.00056710887 -0.00028059608 -390.32296 0 Loop time of 0.715282 on 1 procs for 895 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322624221 -390.322958666 -390.322958666 Force two-norm initial, final = 0.244044 2.42159e-06 Force max component initial, final = 0.1717 6.84639e-07 Final line search alpha, max atom move = 1 6.84639e-07 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61866 | 0.61866 | 0.61866 | 0.0 | 86.49 Neigh | 0.0099611 | 0.0099611 | 0.0099611 | 0.0 | 1.39 Comm | 0.020225 | 0.020225 | 0.020225 | 0.0 | 2.83 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.13 Other | | 0.06535 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605808 -390.32984 -390.32984 -73.695543 -85.532198 4.2622405 -139.81667 -390.32984 0 605900 -390.33027 -390.33027 2.616124 4.6611104 0.61943266 2.5678289 -390.33027 0 606000 -390.33029 -390.33029 3.5504343 9.0410474 -3.1132947 4.7235502 -390.33029 0 606100 -390.33029 -390.33029 1.954208 0.4740707 3.4469722 1.941581 -390.33029 0 606200 -390.33029 -390.33029 -0.18084489 -0.44620637 0.14316701 -0.2394953 -390.33029 0 606300 -390.33029 -390.33029 -0.45261831 0.12506022 -1.7894424 0.30652721 -390.33029 0 606400 -390.33029 -390.33029 0.077585131 0.076976904 0.19078998 -0.035011492 -390.33029 0 606500 -390.33029 -390.33029 -0.0033278536 0.034000863 0.014513463 -0.058497887 -390.33029 0 606600 -390.33029 -390.33029 0.0039818576 0.0029830291 0.010963414 -0.0020008706 -390.33029 0 606700 -390.33029 -390.33029 0.00011431944 0.00030266012 0.00030917207 -0.00026887386 -390.33029 0 606800 -390.33029 -390.33029 -0.00062281261 -0.00087794975 -0.00076226931 -0.00022821879 -390.33029 0 606900 -390.33029 -390.33029 -6.7622885e-06 3.9409505e-05 -2.1188321e-05 -3.850805e-05 -390.33029 0 606928 -390.33029 -390.33029 2.5185116e-05 1.1260616e-05 1.6844486e-05 4.7450246e-05 -390.33029 0 Loop time of 0.781203 on 1 procs for 1120 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329835506 -390.330290873 -390.330290873 Force two-norm initial, final = 0.207424 7.04998e-08 Force max component initial, final = 0.168803 5.72874e-08 Final line search alpha, max atom move = 1 5.72874e-08 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65445 | 0.65445 | 0.65445 | 0.0 | 83.77 Neigh | 0.0077617 | 0.0077617 | 0.0077617 | 0.0 | 0.99 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 3.09 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.14 Other | | 0.09351 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606928 -390.34033 -390.34033 -64.892074 -45.927985 11.589272 -160.33751 -390.34033 0 607000 -390.34098 -390.34098 -31.600314 -47.005761 -22.698107 -25.097073 -390.34098 0 607100 -390.34101 -390.34101 2.3445225 1.7936842 3.4695684 1.7703148 -390.34101 0 607200 -390.34101 -390.34101 2.6229281 -0.74612596 6.8341604 1.7807499 -390.34101 0 607300 -390.34101 -390.34101 0.8095777 0.62811492 1.0876296 0.7129886 -390.34101 0 607400 -390.34102 -390.34102 0.39120782 0.7221792 0.15434913 0.29709513 -390.34102 0 607500 -390.34102 -390.34102 -0.030038685 0.0017061919 -0.063448122 -0.028374125 -390.34102 0 607600 -390.34102 -390.34102 0.013316573 0.020647983 0.022728039 -0.0034263042 -390.34102 0 607700 -390.34102 -390.34102 0.025618447 0.017470683 0.013384799 0.045999859 -390.34102 0 607800 -390.34102 -390.34102 -0.0027074801 -0.0051150528 -0.0030516945 4.4306992e-05 -390.34102 0 607900 -390.34102 -390.34102 0.0013251151 -0.00030711483 0.00072272175 0.0035597385 -390.34102 0 607966 -390.34102 -390.34102 -0.0018687007 -0.0014547586 -0.002934945 -0.0012163984 -390.34102 0 Loop time of 0.964531 on 1 procs for 1038 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340332352 -390.341015198 -390.341015198 Force two-norm initial, final = 0.21535 4.31694e-06 Force max component initial, final = 0.193551 3.54217e-06 Final line search alpha, max atom move = 1 3.54217e-06 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82553 | 0.82553 | 0.82553 | 0.0 | 85.59 Neigh | 0.010988 | 0.010988 | 0.010988 | 0.0 | 1.14 Comm | 0.02346 | 0.02346 | 0.02346 | 0.0 | 2.43 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.013198 | 0.013198 | 0.013198 | 0.0 | 1.37 Other | | 0.09118 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607966 -390.35362 -390.35362 -60.358002 -12.136534 16.015466 -184.95294 -390.35362 0 608000 -390.35448 -390.35448 30.882189 33.119567 37.082992 22.444008 -390.35448 0 608100 -390.35458 -390.35458 1.7826469 5.7579263 -1.2777752 0.86778958 -390.35458 0 608200 -390.3546 -390.3546 2.2622651 1.7482056 2.7243233 2.3142665 -390.3546 0 608300 -390.3546 -390.3546 1.9400153 -0.22812736 4.3572218 1.6909515 -390.3546 0 608400 -390.3546 -390.3546 0.029827387 0.0050818524 -0.086368638 0.17076895 -390.3546 0 608500 -390.3546 -390.3546 -0.010321844 0.11615839 -0.13662364 -0.010500286 -390.3546 0 608600 -390.3546 -390.3546 -0.015520006 -0.034604052 -0.011991403 3.5436933e-05 -390.3546 0 608700 -390.3546 -390.3546 -0.0026433224 -0.0020366638 -0.00030921169 -0.0055840916 -390.3546 0 608769 -390.3546 -390.3546 0.0011234267 0.0019603875 0.0037739776 -0.002364085 -390.3546 0 Loop time of 1.12209 on 1 procs for 803 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.353620838 -390.354599241 -390.354599241 Force two-norm initial, final = 0.24192 6.60962e-06 Force max component initial, final = 0.223231 4.55394e-06 Final line search alpha, max atom move = 1 4.55394e-06 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94146 | 0.94146 | 0.94146 | 0.0 | 83.90 Neigh | 0.032933 | 0.032933 | 0.032933 | 0.0 | 2.94 Comm | 0.034684 | 0.034684 | 0.034684 | 0.0 | 3.09 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.07 Other | | 0.1121 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14489 ave 14489 max 14489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14489 Ave neighs/atom = 124.905 Neighbor list builds = 53 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608769 -390.37139 -390.37139 -121.33761 -116.01324 -10.815905 -237.18369 -390.37139 0 608800 -390.3728 -390.3728 -17.913865 -34.699714 -12.993482 -6.0484002 -390.3728 0 608900 -390.3729 -390.3729 -0.66149788 -2.9823748 -0.051958288 1.0498394 -390.3729 0 609000 -390.37291 -390.37291 -2.7524381 -1.8015689 -3.1226629 -3.3330825 -390.37291 0 609100 -390.37291 -390.37291 -0.25007967 -0.049378246 -0.48474302 -0.21611775 -390.37291 0 609200 -390.37291 -390.37291 -0.16729174 0.16436404 -0.22275994 -0.44347933 -390.37291 0 609300 -390.37291 -390.37291 -0.052220513 -0.064069909 -0.06951383 -0.023077801 -390.37291 0 609400 -390.37291 -390.37291 0.01609467 0.022715225 0.025086234 0.00048255197 -390.37291 0 609500 -390.37291 -390.37291 -0.001173469 -0.00012019326 0.0026118079 -0.0060120217 -390.37291 0 609583 -390.37291 -390.37291 0.00059552369 0.00040216894 0.00046424681 0.00092015531 -390.37291 0 Loop time of 0.616621 on 1 procs for 814 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371389596 -390.372911457 -390.372911457 Force two-norm initial, final = 0.338569 1.83689e-06 Force max component initial, final = 0.286218 1.11045e-06 Final line search alpha, max atom move = 1 1.11045e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46738 | 0.46738 | 0.46738 | 0.0 | 75.80 Neigh | 0.070364 | 0.070364 | 0.070364 | 0.0 | 11.41 Comm | 0.020428 | 0.020428 | 0.020428 | 0.0 | 3.31 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.13 Other | | 0.05751 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609583 -390.39507 -390.39507 -84.337082 -48.786057 6.2305857 -210.45577 -390.39507 0 609600 -390.3964 -390.3964 6.4398779 9.2924608 10.800655 -0.77348158 -390.3964 0 609700 -390.39664 -390.39664 53.799791 104.51528 14.400222 42.483868 -390.39664 0 609800 -390.39667 -390.39667 4.3812602 -0.5868559 9.3407729 4.3898637 -390.39667 0 609900 -390.39667 -390.39667 -0.12887068 -1.1284816 -0.03371362 0.77558314 -390.39667 0 610000 -390.39668 -390.39668 -0.11307528 -0.093622009 -0.19687083 -0.048732998 -390.39668 0 610100 -390.39668 -390.39668 -1.3943404 -1.66759 -0.98087353 -1.5345578 -390.39668 0 610200 -390.39668 -390.39668 -0.010528509 -0.018348378 -0.001759552 -0.011477597 -390.39668 0 610300 -390.39668 -390.39668 0.10317988 0.10202287 0.10230874 0.10520802 -390.39668 0 610400 -390.39668 -390.39668 -0.00092405413 0.0010106984 -9.6790727e-05 -0.0036860701 -390.39668 0 610442 -390.39668 -390.39668 0.0044861814 0.0050053945 0.0031859205 0.0052672292 -390.39668 0 Loop time of 0.684656 on 1 procs for 859 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.395073181 -390.396675413 -390.396675413 Force two-norm initial, final = 0.283972 1.00144e-05 Force max component initial, final = 0.253911 6.35536e-06 Final line search alpha, max atom move = 1 6.35536e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55072 | 0.55072 | 0.55072 | 0.0 | 80.44 Neigh | 0.055915 | 0.055915 | 0.055915 | 0.0 | 8.17 Comm | 0.020493 | 0.020493 | 0.020493 | 0.0 | 2.99 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.12 Other | | 0.05651 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610442 -390.42293 -390.42293 -122.16579 -34.298025 16.611482 -348.81084 -390.42293 0 610500 -390.42557 -390.42557 -13.495118 -9.4789632 -65.197598 34.191208 -390.42557 0 610600 -390.42575 -390.42575 -6.5120324 -9.7009855 -4.9977805 -4.8373311 -390.42575 0 610700 -390.42576 -390.42576 0.46193091 0.48132744 0.57173089 0.33273438 -390.42576 0 610800 -390.42577 -390.42577 1.780321 2.2367755 1.2876767 1.8165107 -390.42577 0 610900 -390.42577 -390.42577 -0.61953162 -0.58379783 0.083261779 -1.3580588 -390.42577 0 611000 -390.42577 -390.42577 0.1797107 0.35952173 -0.12822198 0.30783234 -390.42577 0 611100 -390.42577 -390.42577 0.66368509 0.64150783 0.57745719 0.77209027 -390.42577 0 611200 -390.42577 -390.42577 -0.053745658 -0.08552594 -0.068221465 -0.0074895674 -390.42577 0 611300 -390.42577 -390.42577 -0.010785072 -0.012635259 -0.0091532128 -0.010566744 -390.42577 0 611400 -390.42577 -390.42577 0.0036215788 0.0052756403 0.0037704496 0.0018186465 -390.42577 0 611459 -390.42577 -390.42577 -0.00056315024 -0.00062117097 -0.00032495517 -0.00074332458 -390.42577 0 Loop time of 0.692493 on 1 procs for 1017 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422927088 -390.425766818 -390.425766818 Force two-norm initial, final = 0.44127 2.06528e-06 Force max component initial, final = 0.420734 8.96881e-07 Final line search alpha, max atom move = 1 8.96881e-07 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5547 | 0.5547 | 0.5547 | 0.0 | 80.10 Neigh | 0.044195 | 0.044195 | 0.044195 | 0.0 | 6.38 Comm | 0.02412 | 0.02412 | 0.02412 | 0.0 | 3.48 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.13 Other | | 0.06836 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611459 -390.45718 -390.45718 -176.0976 -57.505395 -26.376457 -444.41095 -390.45718 0 611500 -390.45988 -390.45988 -34.901003 -43.206357 -18.297219 -43.199432 -390.45988 0 611600 -390.46016 -390.46016 -22.22385 -22.706746 -13.038382 -30.92642 -390.46016 0 611700 -390.46018 -390.46018 -0.030123831 0.39464693 -2.2596938 1.7746754 -390.46018 0 611800 -390.46019 -390.46019 0.041477407 -0.20149081 0.021824418 0.30409862 -390.46019 0 611900 -390.46019 -390.46019 -0.043309722 -0.053510217 0.011157144 -0.087576094 -390.46019 0 612000 -390.46019 -390.46019 -0.20721133 -0.167548 -0.22688392 -0.22720207 -390.46019 0 612100 -390.46019 -390.46019 0.055561044 0.37116141 -0.087342309 -0.11713597 -390.46019 0 612200 -390.46019 -390.46019 0.0024972238 0.00058877207 0.0030126128 0.0038902866 -390.46019 0 612300 -390.46019 -390.46019 0.00031881025 0.00063357195 5.2025341e-05 0.00027083346 -390.46019 0 612400 -390.46019 -390.46019 9.4381959e-05 0.00012262146 0.00014118688 1.9337536e-05 -390.46019 0 612500 -390.46019 -390.46019 1.6807239e-05 1.538153e-05 1.9988809e-05 1.5051378e-05 -390.46019 0 612596 -390.46019 -390.46019 4.1131648e-08 4.1293024e-08 4.770791e-08 3.439401e-08 -390.46019 0 Loop time of 1.1342 on 1 procs for 1137 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457184851 -390.460187377 -390.460187377 Force two-norm initial, final = 0.558345 1.5772e-10 Force max component initial, final = 0.535832 5.74893e-11 Final line search alpha, max atom move = 1 5.74893e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94272 | 0.94272 | 0.94272 | 0.0 | 83.12 Neigh | 0.042171 | 0.042171 | 0.042171 | 0.0 | 3.72 Comm | 0.027219 | 0.027219 | 0.027219 | 0.0 | 2.40 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.10 Other | | 0.1208 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612596 -390.49075 -390.49075 -177.30824 -60.23336 -34.747305 -436.94404 -390.49075 0 612600 -390.49107 -390.49107 -55.157099 -217.50998 -85.725625 137.76431 -390.49107 0 612700 -390.49337 -390.49337 -8.744111 -6.711393 -11.332533 -8.1884072 -390.49337 0 612800 -390.49341 -390.49341 -0.334936 -0.4532334 -0.3026814 -0.2488932 -390.49341 0 612900 -390.49341 -390.49341 0.65933399 0.4866059 0.36674488 1.1246512 -390.49341 0 613000 -390.49341 -390.49341 1.0456056 1.6891538 1.5075898 -0.059926764 -390.49341 0 613100 -390.49341 -390.49341 0.035956738 0.02636239 0.041806641 0.039701183 -390.49341 0 613200 -390.49341 -390.49341 0.0015844752 0.0041389921 0.0010408024 -0.0004263689 -390.49341 0 613300 -390.49341 -390.49341 -0.0004216142 -0.0011308853 0.0014874792 -0.0016214365 -390.49341 0 613364 -390.49341 -390.49341 3.9366484e-06 -5.9019517e-05 -0.00010494936 0.00017577882 -390.49341 0 Loop time of 0.980136 on 1 procs for 768 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490747588 -390.493408567 -390.493408567 Force two-norm initial, final = 0.547963 2.88632e-07 Force max component initial, final = 0.526639 2.11932e-07 Final line search alpha, max atom move = 1 2.11932e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7155 | 0.7155 | 0.7155 | 0.0 | 73.00 Neigh | 0.075357 | 0.075357 | 0.075357 | 0.0 | 7.69 Comm | 0.066077 | 0.066077 | 0.066077 | 0.0 | 6.74 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.09 Other | | 0.1222 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613364 -390.51717 -390.51717 -133.98059 -41.941555 -22.941235 -337.05897 -390.51717 0 613400 -390.51842 -390.51842 -16.523621 -16.989524 -6.9945279 -25.586811 -390.51842 0 613500 -390.51854 -390.51854 1.2449586 -0.5305789 0.87794686 3.387508 -390.51854 0 613600 -390.51855 -390.51855 -0.066213293 -0.085845098 -0.0018908876 -0.11090389 -390.51855 0 613700 -390.51855 -390.51855 -0.17268628 -0.56616137 0.11500275 -0.066900224 -390.51855 0 613800 -390.51855 -390.51855 -0.0067485934 -0.036240855 -0.024697258 0.040692333 -390.51855 0 613900 -390.51855 -390.51855 -0.79343991 -1.2306864 -0.67918696 -0.47044641 -390.51855 0 613925 -390.51855 -390.51855 -0.064069565 -0.075695906 -0.056324898 -0.060187892 -390.51855 0 Loop time of 0.481168 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517166026 -390.518548675 -390.518548675 Force two-norm initial, final = 0.420222 0.000148227 Force max component initial, final = 0.406122 9.11733e-05 Final line search alpha, max atom move = 1 9.11733e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36941 | 0.36941 | 0.36941 | 0.0 | 76.77 Neigh | 0.044399 | 0.044399 | 0.044399 | 0.0 | 9.23 Comm | 0.017427 | 0.017427 | 0.017427 | 0.0 | 3.62 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.14 Other | | 0.04914 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613925 -390.52981 -390.52981 -62.195535 -22.3729 -2.2800436 -161.93366 -390.52981 0 614000 -390.53006 -390.53006 6.1327734 5.4048025 6.5861802 6.4073375 -390.53006 0 614100 -390.53007 -390.53007 -3.6981159 -4.7519765 -5.5597005 -0.78267083 -390.53007 0 614200 -390.53007 -390.53007 0.36675648 0.2665016 0.45341352 0.38035433 -390.53007 0 614300 -390.53007 -390.53007 0.0049228927 0.11208853 0.11868382 -0.21600366 -390.53007 0 614400 -390.53007 -390.53007 0.02674249 0.075647148 0.034071293 -0.02949097 -390.53007 0 614500 -390.53007 -390.53007 0.031842054 0.050624807 0.014972717 0.029928636 -390.53007 0 614600 -390.53007 -390.53007 0.00032680479 0.011074205 -0.0096270726 -0.00046671759 -390.53007 0 614700 -390.53007 -390.53007 1.0684316e-06 -4.1206401e-06 -2.0947662e-06 9.4207011e-06 -390.53007 0 614800 -390.53007 -390.53007 5.1442784e-08 2.2947228e-08 4.2681301e-07 -2.9543189e-07 -390.53007 0 614843 -390.53007 -390.53007 -4.9757773e-08 -5.5939066e-08 -7.5395855e-08 -1.7938397e-08 -390.53007 0 Loop time of 0.763557 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529809688 -390.530074067 -390.530074067 Force two-norm initial, final = 0.200483 1.17383e-10 Force max component initial, final = 0.195069 9.08097e-11 Final line search alpha, max atom move = 1 9.08097e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62675 | 0.62675 | 0.62675 | 0.0 | 82.08 Neigh | 0.025636 | 0.025636 | 0.025636 | 0.0 | 3.36 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 3.37 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.15 Other | | 0.08413 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614843 -390.52545 -390.52545 15.635274 -6.6631977 19.248369 34.320649 -390.52545 0 614900 -390.52551 -390.52551 1.2558478 1.3288045 1.2643784 1.1743604 -390.52551 0 615000 -390.52551 -390.52551 0.045953792 0.093645494 0.044517383 -0.00030150107 -390.52551 0 615100 -390.52551 -390.52551 -0.010723436 0.003894569 -0.033786704 -0.0022781731 -390.52551 0 615200 -390.52551 -390.52551 0.0018658812 0.019523171 0.001113812 -0.015039339 -390.52551 0 615300 -390.52551 -390.52551 -0.032917016 -0.030936661 -0.046567845 -0.021246541 -390.52551 0 615400 -390.52551 -390.52551 -0.0019075071 -0.0019605799 1.8433176e-05 -0.0037803745 -390.52551 0 615500 -390.52551 -390.52551 0.0007097638 0.00039677879 0.0013819281 0.00035058448 -390.52551 0 615600 -390.52551 -390.52551 -0.00016932973 -8.8866375e-05 -0.00084153742 0.0004224146 -390.52551 0 615700 -390.52551 -390.52551 1.7751271e-05 1.2429305e-05 1.9251664e-05 2.1572843e-05 -390.52551 0 615800 -390.52551 -390.52551 5.0454448e-08 5.5341759e-08 5.3990294e-08 4.2031289e-08 -390.52551 0 615856 -390.52551 -390.52551 2.6311987e-08 2.5448769e-08 1.3988215e-08 3.9498976e-08 -390.52551 0 Loop time of 0.814014 on 1 procs for 1013 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.52545194 -390.525508933 -390.525508933 Force two-norm initial, final = 0.0548773 6.16304e-11 Force max component initial, final = 0.0413397 4.75765e-11 Final line search alpha, max atom move = 1 4.75765e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68105 | 0.68105 | 0.68105 | 0.0 | 83.67 Neigh | 0.0058682 | 0.0058682 | 0.0058682 | 0.0 | 0.72 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 3.20 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.14 Other | | 0.09966 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615856 -390.5057 -390.5057 66.296486 -19.741954 9.6483118 208.9831 -390.5057 0 615900 -390.50637 -390.50637 6.7753035 6.2172438 3.6057719 10.502895 -390.50637 0 616000 -390.50642 -390.50642 -1.4513283 -1.4370402 -7.2105873 4.2936427 -390.50642 0 616100 -390.50643 -390.50643 -0.44251482 -0.42171722 -0.25136044 -0.6544668 -390.50643 0 616200 -390.50643 -390.50643 0.039120029 -0.011200128 0.10171763 0.02684258 -390.50643 0 616300 -390.50643 -390.50643 -0.036369292 -0.17186164 0.029286153 0.033467615 -390.50643 0 616400 -390.50643 -390.50643 0.012831217 0.0063709184 -0.013590132 0.045712865 -390.50643 0 616418 -390.50643 -390.50643 0.0073085083 0.0049815868 0.0082561047 0.0086878335 -390.50643 0 Loop time of 0.530696 on 1 procs for 562 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505697428 -390.506428837 -390.506428837 Force two-norm initial, final = 0.266067 1.74729e-05 Force max component initial, final = 0.251728 1.04632e-05 Final line search alpha, max atom move = 1 1.04632e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39882 | 0.39882 | 0.39882 | 0.0 | 75.15 Neigh | 0.063712 | 0.063712 | 0.063712 | 0.0 | 12.01 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 3.43 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.04 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.13 Other | | 0.04909 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616418 -390.47685 -390.47685 93.265302 -33.855026 -12.078823 325.72976 -390.47685 0 616500 -390.47847 -390.47847 -1.7518006 -2.2717578 2.0017066 -4.9853507 -390.47847 0 616600 -390.47851 -390.47851 -3.1304352 3.1413813 -4.6002757 -7.9324111 -390.47851 0 616700 -390.47852 -390.47852 0.18098405 0.38807157 0.10368172 0.051198859 -390.47852 0 616800 -390.47852 -390.47852 0.48835437 0.71874094 0.47331879 0.27300337 -390.47852 0 616900 -390.47852 -390.47852 -0.0065304303 0.050502093 -0.036324929 -0.033768455 -390.47852 0 617000 -390.47852 -390.47852 -0.0083059989 -0.0061941195 -0.012527541 -0.0061963359 -390.47852 0 617100 -390.47852 -390.47852 0.012265979 0.014337125 0.0073613643 0.015099449 -390.47852 0 617200 -390.47852 -390.47852 -2.7296912e-05 -0.00010102038 0.00018608564 -0.00016695599 -390.47852 0 617267 -390.47852 -390.47852 2.9674715e-07 2.0282623e-06 -4.5632829e-07 -6.8169261e-07 -390.47852 0 Loop time of 0.761052 on 1 procs for 849 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476848488 -390.478517841 -390.478517841 Force two-norm initial, final = 0.413023 6.945e-09 Force max component initial, final = 0.392402 2.44433e-09 Final line search alpha, max atom move = 1 2.44433e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60988 | 0.60988 | 0.60988 | 0.0 | 80.14 Neigh | 0.047494 | 0.047494 | 0.047494 | 0.0 | 6.24 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 3.28 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.12 Other | | 0.07764 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617267 -390.44461 -390.44461 113.97623 -5.4060285 -8.1863051 355.52103 -390.44461 0 617300 -390.44673 -390.44673 5.2265692 47.553329 9.868739 -41.74236 -390.44673 0 617400 -390.44696 -390.44696 0.59703443 -5.2880404 1.6122906 5.4668531 -390.44696 0 617500 -390.44696 -390.44696 -0.33064875 -0.77253315 0.20401294 -0.42342603 -390.44696 0 617600 -390.44696 -390.44696 -0.042476268 -0.00034070215 -0.10813289 -0.01895521 -390.44696 0 617700 -390.44697 -390.44697 0.034972043 0.064139198 0.038718452 0.0020584783 -390.44697 0 617800 -390.44697 -390.44697 0.0013015463 0.0029303173 0.0068658202 -0.0058914987 -390.44697 0 617896 -390.44697 -390.44697 -0.0051391511 -0.0026597094 -0.0098625802 -0.0028951638 -390.44697 0 Loop time of 0.609248 on 1 procs for 629 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.444606683 -390.446965138 -390.446965138 Force two-norm initial, final = 0.450898 1.45977e-05 Force max component initial, final = 0.428364 1.18876e-05 Final line search alpha, max atom move = 1 1.18876e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45856 | 0.45856 | 0.45856 | 0.0 | 75.27 Neigh | 0.070604 | 0.070604 | 0.070604 | 0.0 | 11.59 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 3.56 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.0576 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617896 -390.41348 -390.41348 140.54729 39.726027 0.77207591 381.14377 -390.41348 0 617900 -390.41374 -390.41374 90.545491 -125.90814 112.9522 284.59242 -390.41374 0 618000 -390.41598 -390.41598 5.2600798 8.8422422 4.2271941 2.710803 -390.41598 0 618100 -390.41608 -390.41608 1.8536621 0.4582973 2.4617364 2.6409526 -390.41608 0 618200 -390.41609 -390.41609 0.6621901 0.61481601 0.47371696 0.89803733 -390.41609 0 618300 -390.41609 -390.41609 0.1807043 0.20368355 0.22068619 0.11774315 -390.41609 0 618400 -390.41609 -390.41609 1.3017127 1.6390396 1.0745824 1.1915162 -390.41609 0 618500 -390.41609 -390.41609 0.015643642 -0.048442783 0.097339711 -0.0019660031 -390.41609 0 618600 -390.41609 -390.41609 -0.15520172 -0.19647288 -0.067676488 -0.20145579 -390.41609 0 618700 -390.41609 -390.41609 0.18167143 0.2008227 0.075817707 0.26837387 -390.41609 0 618800 -390.41609 -390.41609 0.0066084774 0.022037138 0.0024316206 -0.004643327 -390.41609 0 618900 -390.41609 -390.41609 0.00010353071 0.00014369293 0.00012923748 3.7661715e-05 -390.41609 0 618907 -390.41609 -390.41609 -1.8165699e-05 -0.00019742087 8.8749081e-05 5.4174692e-05 -390.41609 0 Loop time of 0.898881 on 1 procs for 1011 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413480108 -390.416088571 -390.416088571 Force two-norm initial, final = 0.485856 2.90004e-07 Force max component initial, final = 0.459346 2.38019e-07 Final line search alpha, max atom move = 1 2.38019e-07 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68224 | 0.68224 | 0.68224 | 0.0 | 75.90 Neigh | 0.08531 | 0.08531 | 0.08531 | 0.0 | 9.49 Comm | 0.039948 | 0.039948 | 0.039948 | 0.0 | 4.44 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.14 Other | | 0.0899 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618907 -390.38699 -390.38699 158.10101 91.798902 9.4996447 373.00449 -390.38699 0 619000 -390.38929 -390.38929 13.061373 20.278382 11.867401 7.0383353 -390.38929 0 619100 -390.38934 -390.38934 22.619645 26.815172 27.121114 13.922651 -390.38934 0 619200 -390.38935 -390.38935 1.7797362 -1.1167045 1.8856432 4.5702698 -390.38935 0 619300 -390.38935 -390.38935 2.1923372 3.4485733 1.5303369 1.5981014 -390.38935 0 619400 -390.38935 -390.38935 -0.10046404 -0.16109513 0.034725194 -0.17502219 -390.38935 0 619500 -390.38935 -390.38935 0.11144337 0.24184102 0.095185881 -0.0026967939 -390.38935 0 619600 -390.38935 -390.38935 -0.021133959 -0.012337601 -0.032757245 -0.01830703 -390.38935 0 619700 -390.38935 -390.38935 0.0072425715 0.0064625209 0.024295265 -0.0090300713 -390.38935 0 619800 -390.38935 -390.38935 -0.0003239312 -0.00040228319 0.00057133166 -0.0011408421 -390.38935 0 619900 -390.38935 -390.38935 -9.3245838e-06 -5.3032195e-05 0.00012111605 -9.6057605e-05 -390.38935 0 620000 -390.38935 -390.38935 -9.4430688e-08 1.1260214e-06 -4.7236922e-07 -9.3694428e-07 -390.38935 0 620003 -390.38935 -390.38935 4.0865233e-08 1.8781494e-07 -9.0194482e-07 8.3672557e-07 -390.38935 0 Loop time of 0.900679 on 1 procs for 1096 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.386987557 -390.389347995 -390.389347995 Force two-norm initial, final = 0.484785 1.5195e-09 Force max component initial, final = 0.449685 1.0879e-09 Final line search alpha, max atom move = 1 1.0879e-09 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64981 | 0.64981 | 0.64981 | 0.0 | 72.15 Neigh | 0.11433 | 0.11433 | 0.11433 | 0.0 | 12.69 Comm | 0.042511 | 0.042511 | 0.042511 | 0.0 | 4.72 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.03 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.13 Other | | 0.09267 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 235 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620003 -390.36696 -390.36696 188.79266 161.98915 25.199346 379.18949 -390.36696 0 620100 -390.36929 -390.36929 -5.8808907 -25.404083 -1.6951777 9.4565886 -390.36929 0 620200 -390.36935 -390.36935 1.0674205 3.1520123 0.66702057 -0.61677148 -390.36935 0 620300 -390.36938 -390.36938 1.2245291 1.6805933 -0.20263185 2.1956259 -390.36938 0 620400 -390.36938 -390.36938 0.3992461 0.54821474 -0.45037532 1.0998989 -390.36938 0 620500 -390.36938 -390.36938 0.091643736 0.058080284 0.056601561 0.16024936 -390.36938 0 620600 -390.36938 -390.36938 -0.01730294 0.0092012232 -0.038535098 -0.022574945 -390.36938 0 620700 -390.36938 -390.36938 0.022029118 0.036422547 0.01737784 0.012286968 -390.36938 0 620800 -390.36938 -390.36938 -0.001510307 0.0018161469 -0.0067966511 0.00044958318 -390.36938 0 620802 -390.36938 -390.36938 0.0019514977 0.0016762765 0.0026500159 0.0015282007 -390.36938 0 Loop time of 0.584257 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366957427 -390.369380669 -390.369380669 Force two-norm initial, final = 0.516661 4.86471e-06 Force max component initial, final = 0.457269 3.19766e-06 Final line search alpha, max atom move = 1 3.19766e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4375 | 0.4375 | 0.4375 | 0.0 | 74.88 Neigh | 0.07033 | 0.07033 | 0.07033 | 0.0 | 12.04 Comm | 0.021719 | 0.021719 | 0.021719 | 0.0 | 3.72 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.13 Other | | 0.05378 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 Neighbor list builds = 215 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620802 -390.35399 -390.35399 110.49992 52.264794 -9.4953045 288.73028 -390.35399 0 620900 -390.35532 -390.35532 -30.464579 -24.7407 -32.593643 -34.059393 -390.35532 0 621000 -390.35535 -390.35535 13.517228 27.403502 9.0203614 4.127821 -390.35535 0 621100 -390.35537 -390.35537 0.052067504 0.43620087 -0.1311778 -0.14882056 -390.35537 0 621200 -390.35537 -390.35537 0.17198293 0.11387384 -0.2199728 0.62204775 -390.35537 0 621300 -390.35537 -390.35537 0.14765034 0.15201753 0.24478989 0.046143615 -390.35537 0 621400 -390.35537 -390.35537 0.014831907 -0.014397272 0.024427605 0.034465386 -390.35537 0 621500 -390.35537 -390.35537 0.035072007 0.049875469 -0.017696169 0.073036722 -390.35537 0 621582 -390.35537 -390.35537 -0.01594013 -0.019699984 -0.00411064 -0.024009766 -390.35537 0 Loop time of 0.593985 on 1 procs for 780 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.353989596 -390.355371639 -390.355371639 Force two-norm initial, final = 0.367901 4.24436e-05 Force max component initial, final = 0.348319 2.896e-05 Final line search alpha, max atom move = 1 2.896e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44422 | 0.44422 | 0.44422 | 0.0 | 74.79 Neigh | 0.070704 | 0.070704 | 0.070704 | 0.0 | 11.90 Comm | 0.022177 | 0.022177 | 0.022177 | 0.0 | 3.73 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.13 Other | | 0.05601 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 200 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621582 -390.34457 -390.34457 125.37129 95.94349 -1.112238 281.28263 -390.34457 0 621600 -390.34521 -390.34521 -81.721274 -86.538233 -100.52746 -58.098131 -390.34521 0 621700 -390.34573 -390.34573 1.0166833 -3.4555362 6.4193769 0.086209212 -390.34573 0 621800 -390.34577 -390.34577 -3.7766122 -6.1629946 -1.5729159 -3.5939261 -390.34577 0 621900 -390.34577 -390.34577 0.62500664 0.89657259 0.41868859 0.55975874 -390.34577 0 622000 -390.34577 -390.34577 -0.33319263 -1.1489649 0.57101317 -0.42162614 -390.34577 0 622100 -390.34577 -390.34577 -0.11234333 -0.44282032 0.2563676 -0.15057727 -390.34577 0 622200 -390.34577 -390.34577 -0.30609015 -0.27921637 -0.6430764 0.0040223245 -390.34577 0 622300 -390.34577 -390.34577 -0.011905528 -0.020106074 0.00083614841 -0.016446658 -390.34577 0 622400 -390.34577 -390.34577 -0.02646274 -0.051551481 -0.00096871035 -0.02686803 -390.34577 0 622500 -390.34577 -390.34577 -0.0061305083 -0.018035653 -0.0041273115 0.0037714394 -390.34577 0 622508 -390.34577 -390.34577 -0.0097941574 1.6515708e-05 -0.01071154 -0.018687448 -390.34577 0 Loop time of 0.619427 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344572862 -390.345769463 -390.345769463 Force two-norm initial, final = 0.368933 2.98495e-05 Force max component initial, final = 0.339413 2.25475e-05 Final line search alpha, max atom move = 1 2.25475e-05 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5053 | 0.5053 | 0.5053 | 0.0 | 81.58 Neigh | 0.029997 | 0.029997 | 0.029997 | 0.0 | 4.84 Comm | 0.020921 | 0.020921 | 0.020921 | 0.0 | 3.38 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.14 Other | | 0.06213 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 85 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622508 -390.33985 -390.33985 82.933711 133.23096 -15.248456 130.81863 -390.33985 0 622600 -390.34021 -390.34021 6.1049461 4.9956399 9.2804421 4.0387563 -390.34021 0 622700 -390.34023 -390.34023 2.5457738 2.3322627 3.6795436 1.6255152 -390.34023 0 622800 -390.34023 -390.34023 1.0448832 0.76687425 1.7320239 0.63575138 -390.34023 0 622900 -390.34023 -390.34023 -0.44137877 -1.3353315 0.8682122 -0.857017 -390.34023 0 623000 -390.34023 -390.34023 0.45938993 0.61576725 0.94137693 -0.17897441 -390.34023 0 623100 -390.34023 -390.34023 0.015152451 0.076736312 0.065542448 -0.096821406 -390.34023 0 623200 -390.34023 -390.34023 -0.011551122 -0.014960564 -0.0079617677 -0.011731036 -390.34023 0 623300 -390.34023 -390.34023 0.0050410895 0.014336142 -0.01686055 0.017647676 -390.34023 0 623400 -390.34023 -390.34023 0.0045659097 0.025375149 -0.020612352 0.0089349316 -390.34023 0 623500 -390.34023 -390.34023 -0.00063442672 -0.00072646275 -0.00089414166 -0.00028267574 -390.34023 0 623600 -390.34023 -390.34023 -3.2645034e-05 -2.6137541e-05 -6.2700008e-05 -9.0975544e-06 -390.34023 0 623700 -390.34023 -390.34023 7.3596292e-09 3.4431422e-08 -5.1962923e-08 3.9610388e-08 -390.34023 0 623719 -390.34023 -390.34023 -1.4231939e-07 -2.7155102e-07 -1.5476908e-07 -6.3806121e-10 -390.34023 0 Loop time of 0.820414 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339846949 -390.340234544 -390.340234544 Force two-norm initial, final = 0.233566 3.8836e-10 Force max component initial, final = 0.160813 3.27776e-10 Final line search alpha, max atom move = 1 3.27776e-10 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68228 | 0.68228 | 0.68228 | 0.0 | 83.16 Neigh | 0.02464 | 0.02464 | 0.02464 | 0.0 | 3.00 Comm | 0.027186 | 0.027186 | 0.027186 | 0.0 | 3.31 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.04 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.14 Other | | 0.08485 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623719 -390.3386 -390.3386 70.39003 133.72546 -9.3186283 86.763261 -390.3386 0 623800 -390.33876 -390.33876 2.0949054 5.1574253 -4.4712659 5.5985567 -390.33876 0 623900 -390.33876 -390.33876 3.7271341 1.2430383 8.2642216 1.6741423 -390.33876 0 624000 -390.33877 -390.33877 0.61618178 -1.157268 4.2317295 -1.2259161 -390.33877 0 624100 -390.33877 -390.33877 0.84513045 -0.09438219 0.53169127 2.0980823 -390.33877 0 624200 -390.33877 -390.33877 0.44435116 0.17374617 0.47625486 0.68305244 -390.33877 0 624300 -390.33877 -390.33877 -0.016931347 0.14124085 -0.04981856 -0.14221633 -390.33877 0 624400 -390.33877 -390.33877 -0.0063981203 -0.0082054741 -0.00031972178 -0.010669165 -390.33877 0 624465 -390.33877 -390.33877 -0.000961524 0.00090409342 -0.0057256566 0.0019369912 -390.33877 0 Loop time of 0.493774 on 1 procs for 746 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33859948 -390.338767973 -390.338767973 Force two-norm initial, final = 0.196468 1.17561e-05 Force max component initial, final = 0.161433 6.91317e-06 Final line search alpha, max atom move = 1 6.91317e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40202 | 0.40202 | 0.40202 | 0.0 | 81.42 Neigh | 0.024515 | 0.024515 | 0.024515 | 0.0 | 4.96 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 3.41 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.14 Other | | 0.04956 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 73 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624465 -390.3382 -390.3382 1.5864281 4.2267073 -11.129475 11.662052 -390.3382 0 624500 -390.33821 -390.33821 2.5449278 3.5634872 0.65901105 3.4122852 -390.33821 0 624600 -390.33821 -390.33821 -0.011844866 -0.021900459 0.02061814 -0.034252279 -390.33821 0 624699 -390.33821 -390.33821 -0.018738253 -0.0061738879 -0.023032891 -0.027007979 -390.33821 0 Loop time of 0.154444 on 1 procs for 234 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338202139 -390.338207594 -390.338207594 Force two-norm initial, final = 0.0216827 4.49252e-05 Force max component initial, final = 0.0140799 3.26073e-05 Final line search alpha, max atom move = 1 3.26073e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12522 | 0.12522 | 0.12522 | 0.0 | 81.08 Neigh | 0.0077064 | 0.0077064 | 0.0077064 | 0.0 | 4.99 Comm | 0.0053852 | 0.0053852 | 0.0053852 | 0.0 | 3.49 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.02 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.16 Other | | 0.01586 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624699 -390.33724 -390.33724 -6.7237477 10.048894 -8.6368807 -21.583256 -390.33724 0 624700 -390.33724 -390.33724 11.928364 16.95515 15.012887 3.817056 -390.33724 0 624800 -390.33725 -390.33725 -0.10002547 -0.48202578 0.67360341 -0.49165406 -390.33725 0 624900 -390.33725 -390.33725 0.59390363 0.24351455 0.70511318 0.83308316 -390.33725 0 625000 -390.33725 -390.33725 -0.32713001 -0.47334947 -0.61136394 0.10332338 -390.33725 0 625100 -390.33725 -390.33725 0.022569476 0.017093199 -0.0036466519 0.054261879 -390.33725 0 625200 -390.33725 -390.33725 0.0047847739 0.0047144928 0.0037478972 0.0058919317 -390.33725 0 625300 -390.33725 -390.33725 0.0030741458 0.0062605234 -0.00051488172 0.0034767958 -390.33725 0 625356 -390.33725 -390.33725 0.0012083025 0.00040722047 0.0025227117 0.00069497544 -390.33725 0 Loop time of 0.402595 on 1 procs for 657 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337237608 -390.337250104 -390.337250104 Force two-norm initial, final = 0.0317385 4.26136e-06 Force max component initial, final = 0.0260582 3.04571e-06 Final line search alpha, max atom move = 1 3.04571e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34203 | 0.34203 | 0.34203 | 0.0 | 84.96 Neigh | 0.0039155 | 0.0039155 | 0.0039155 | 0.0 | 0.97 Comm | 0.013246 | 0.013246 | 0.013246 | 0.0 | 3.29 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.14 Other | | 0.0427 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625356 -390.33771 -390.33771 -84.343162 -141.33258 -8.2109357 -103.48597 -390.33771 0 625400 -390.33791 -390.33791 -7.0600077 -8.634418 -7.783099 -4.7625059 -390.33791 0 625500 -390.33792 -390.33792 8.7169466 11.382353 5.3447419 9.4237445 -390.33792 0 625600 -390.33793 -390.33793 1.8489857 1.3070149 3.1624042 1.0775379 -390.33793 0 625700 -390.33793 -390.33793 -2.205241 0.94992799 -8.5112568 0.94560592 -390.33793 0 625800 -390.33793 -390.33793 1.082075 0.68580264 2.0133988 0.54702363 -390.33793 0 625900 -390.33793 -390.33793 -0.039442466 -0.024451179 -0.15747517 0.063598951 -390.33793 0 626000 -390.33793 -390.33793 -0.093914977 -0.14351185 -0.021452293 -0.11678078 -390.33793 0 626100 -390.33793 -390.33793 0.039382605 0.013871747 0.08018567 0.024090397 -390.33793 0 626200 -390.33793 -390.33793 0.042177915 0.039715045 0.079455212 0.0073634878 -390.33793 0 626300 -390.33793 -390.33793 0.001954369 0.001730521 0.0019789058 0.0021536804 -390.33793 0 626373 -390.33793 -390.33793 -0.00083028416 0.0014154856 -0.0031479057 -0.00075843242 -390.33793 0 Loop time of 0.655866 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337705145 -390.337930262 -390.337930262 Force two-norm initial, final = 0.215639 4.43628e-06 Force max component initial, final = 0.170633 3.79976e-06 Final line search alpha, max atom move = 1 3.79976e-06 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54761 | 0.54761 | 0.54761 | 0.0 | 83.49 Neigh | 0.01678 | 0.01678 | 0.01678 | 0.0 | 2.56 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 3.37 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.14 Other | | 0.06826 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626373 -390.34243 -390.34243 -84.235777 -110.54703 -4.8077376 -137.35256 -390.34243 0 626400 -390.34278 -390.34278 5.1586802 11.071175 -1.1592252 5.564091 -390.34278 0 626500 -390.34282 -390.34282 3.5620712 2.4606745 6.8521387 1.3734003 -390.34282 0 626600 -390.34284 -390.34284 0.89057318 -2.6330295 6.5126667 -1.2079177 -390.34284 0 626700 -390.34284 -390.34284 -1.0659515 -0.27600186 -1.1097658 -1.8120868 -390.34284 0 626800 -390.34284 -390.34284 -0.84763202 -1.4647121 -0.039116979 -1.039067 -390.34284 0 626900 -390.34284 -390.34284 0.19204713 0.19934582 0.62386976 -0.2470742 -390.34284 0 627000 -390.34284 -390.34284 0.013834233 0.012491034 0.0028838944 0.026127771 -390.34284 0 627100 -390.34284 -390.34284 0.003684293 0.0034359186 0.0038327811 0.0037841795 -390.34284 0 627200 -390.34284 -390.34284 0.0016471715 0.0033317876 -0.0021217141 0.003731441 -390.34284 0 627300 -390.34284 -390.34284 0.00081949612 0.00073961841 0.0019328425 -0.00021397254 -390.34284 0 627400 -390.34284 -390.34284 0.00012076056 0.00019713688 1.6105541e-05 0.00014903926 -390.34284 0 627500 -390.34284 -390.34284 -7.5206414e-06 -1.6164534e-05 -9.3710494e-06 2.9736595e-06 -390.34284 0 627600 -390.34284 -390.34284 1.2121116e-07 1.2794043e-07 1.2225726e-07 1.134358e-07 -390.34284 0 627700 -390.34284 -390.34284 -1.9062679e-09 3.5094273e-09 -7.5608042e-09 -1.6674266e-09 -390.34284 0 627730 -390.34284 -390.34284 -8.9220246e-09 -1.2191641e-09 -7.1948285e-09 -1.8352081e-08 -390.34284 0 Loop time of 0.84653 on 1 procs for 1357 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342425909 -390.342840769 -390.342840769 Force two-norm initial, final = 0.220684 2.5324e-11 Force max component initial, final = 0.165804 2.21529e-11 Final line search alpha, max atom move = 1 2.21529e-11 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72054 | 0.72054 | 0.72054 | 0.0 | 85.12 Neigh | 0.0055573 | 0.0055573 | 0.0055573 | 0.0 | 0.66 Comm | 0.027875 | 0.027875 | 0.027875 | 0.0 | 3.29 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.15 Other | | 0.09107 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627730 -390.35064 -390.35064 -74.709433 -67.81828 -0.029357972 -156.28066 -390.35064 0 627800 -390.35126 -390.35126 37.20897 49.121048 31.31575 31.190111 -390.35126 0 627900 -390.35128 -390.35128 2.2946222 -1.3955024 7.1185232 1.1608457 -390.35128 0 628000 -390.35129 -390.35129 -6.7831366 -11.903564 -1.7658953 -6.6799501 -390.35129 0 628100 -390.35129 -390.35129 0.37395608 -0.27262283 1.2301301 0.16436101 -390.35129 0 628200 -390.35129 -390.35129 0.39793944 0.13392419 1.1418629 -0.081968736 -390.35129 0 628300 -390.35129 -390.35129 -0.017856289 0.0014013848 0.012330532 -0.067300784 -390.35129 0 628400 -390.35129 -390.35129 -0.080581289 0.076982529 -0.23516086 -0.08356554 -390.35129 0 628500 -390.35129 -390.35129 0.090501095 0.14609974 0.079592035 0.045811505 -390.35129 0 628600 -390.35129 -390.35129 -0.0025279456 -0.0051294779 -0.00079401676 -0.0016603421 -390.35129 0 628700 -390.35129 -390.35129 -0.00079989704 -0.00044375153 -0.0017202491 -0.00023569051 -390.35129 0 628783 -390.35129 -390.35129 0.00013671795 0.00013154327 0.0001599031 0.00011870749 -390.35129 0 Loop time of 0.66956 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350640775 -390.351288926 -390.351288926 Force two-norm initial, final = 0.217529 3.54162e-07 Force max component initial, final = 0.188624 1.9295e-07 Final line search alpha, max atom move = 1 1.9295e-07 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56062 | 0.56062 | 0.56062 | 0.0 | 83.73 Neigh | 0.015319 | 0.015319 | 0.015319 | 0.0 | 2.29 Comm | 0.02288 | 0.02288 | 0.02288 | 0.0 | 3.42 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.15 Other | | 0.0696 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628783 -390.36178 -390.36178 -67.050908 -31.777978 4.6166857 -173.99143 -390.36178 0 628800 -390.36241 -390.36241 -24.726286 14.441218 -85.541429 -3.0786464 -390.36241 0 628900 -390.36257 -390.36257 -6.7814799 -11.326502 -2.7566445 -6.2612928 -390.36257 0 629000 -390.36258 -390.36258 2.0732563 -3.7159504 7.3618148 2.5739046 -390.36258 0 629100 -390.36258 -390.36258 -1.0208166 -1.2853176 -0.96731366 -0.80981864 -390.36258 0 629200 -390.36258 -390.36258 -0.004022189 -0.03294599 0.0791 -0.058220577 -390.36258 0 629300 -390.36258 -390.36258 0.031857255 0.041224178 0.026936993 0.027410593 -390.36258 0 629396 -390.36258 -390.36258 -0.0060157884 -0.014748187 0.0039839791 -0.0072831578 -390.36258 0 Loop time of 0.442259 on 1 procs for 613 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361777704 -390.362582294 -390.362582294 Force two-norm initial, final = 0.229148 2.73025e-05 Force max component initial, final = 0.209961 1.77948e-05 Final line search alpha, max atom move = 1 1.77948e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35245 | 0.35245 | 0.35245 | 0.0 | 79.69 Neigh | 0.028602 | 0.028602 | 0.028602 | 0.0 | 6.47 Comm | 0.015485 | 0.015485 | 0.015485 | 0.0 | 3.50 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.13 Other | | 0.04501 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 82 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629396 -390.3772 -390.3772 -128.78093 -136.66728 -22.439433 -227.23609 -390.3772 0 629400 -390.37817 -390.37817 -160.25114 -56.536517 -156.59421 -267.6227 -390.37817 0 629500 -390.37862 -390.37862 13.071801 20.201817 -2.6163517 21.629938 -390.37862 0 629600 -390.37864 -390.37864 2.422259 -9.2694998 10.822502 5.7137746 -390.37864 0 629700 -390.37864 -390.37864 0.7039645 0.68014425 0.7412095 0.69053974 -390.37864 0 629800 -390.37864 -390.37864 -0.040046097 -0.082773176 -0.0194349 -0.017930216 -390.37864 0 629900 -390.37864 -390.37864 -0.80205252 -0.90358668 -0.71464692 -0.78792397 -390.37864 0 630000 -390.37864 -390.37864 -0.18933562 -0.61286195 -0.11455571 0.15941081 -390.37864 0 630011 -390.37864 -390.37864 0.050642565 0.018058808 0.043339391 0.090529497 -390.37864 0 Loop time of 0.423275 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.377204183 -390.378644634 -390.378644634 Force two-norm initial, final = 0.338446 0.000125582 Force max component initial, final = 0.274176 0.000109232 Final line search alpha, max atom move = 1 0.000109232 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32798 | 0.32798 | 0.32798 | 0.0 | 77.49 Neigh | 0.037954 | 0.037954 | 0.037954 | 0.0 | 8.97 Comm | 0.015297 | 0.015297 | 0.015297 | 0.0 | 3.61 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.13 Other | | 0.04135 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630011 -390.39866 -390.39866 -95.144953 -68.4483 -8.5148875 -208.47167 -390.39866 0 630100 -390.40004 -390.40004 -10.68489 -27.206586 -7.6212015 2.773119 -390.40004 0 630200 -390.40009 -390.40009 -1.2230382 -0.56843819 -1.3066524 -1.7940241 -390.40009 0 630300 -390.4001 -390.4001 -0.41070017 -0.13934277 -0.27001985 -0.82273788 -390.4001 0 630400 -390.4001 -390.4001 -0.13999658 -0.47730819 -0.21224079 0.26955926 -390.4001 0 630500 -390.4001 -390.4001 -0.58187593 -1.4309091 -0.49517191 0.18045325 -390.4001 0 630600 -390.4001 -390.4001 -0.28841626 -0.22682163 -0.068646934 -0.56978021 -390.4001 0 630700 -390.4001 -390.4001 0.020756093 0.025457183 -0.011444854 0.048255948 -390.4001 0 630800 -390.4001 -390.4001 0.22944815 -0.22447165 0.34957808 0.56323803 -390.4001 0 630900 -390.4001 -390.4001 0.012387957 -0.014163877 0.017429747 0.033898 -390.4001 0 631000 -390.4001 -390.4001 0.012323132 0.017864854 0.010984865 0.0081196768 -390.4001 0 631081 -390.4001 -390.4001 0.00053459321 -0.00055422254 0.0039859529 -0.0018279507 -390.4001 0 Loop time of 0.737689 on 1 procs for 1070 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398662706 -390.400104211 -390.400104211 Force two-norm initial, final = 0.286212 7.14221e-06 Force max component initial, final = 0.251467 4.80635e-06 Final line search alpha, max atom move = 1 4.80635e-06 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58687 | 0.58687 | 0.58687 | 0.0 | 79.56 Neigh | 0.050703 | 0.050703 | 0.050703 | 0.0 | 6.87 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 3.51 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.14 Other | | 0.07303 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631081 -390.42346 -390.42346 -85.254594 -27.795066 2.9550955 -230.92381 -390.42346 0 631100 -390.42459 -390.42459 -50.758054 -11.475699 -65.734463 -75.064 -390.42459 0 631200 -390.42513 -390.42513 42.770505 53.882527 43.31829 31.110699 -390.42513 0 631300 -390.42517 -390.42517 2.5950576 4.0174083 1.5517904 2.2159741 -390.42517 0 631400 -390.42518 -390.42518 -1.5045142 -1.2826045 -1.6764792 -1.5544587 -390.42518 0 631500 -390.42518 -390.42518 -0.51912434 -2.1844567 0.063576538 0.56350718 -390.42518 0 631600 -390.42518 -390.42518 0.95154359 0.18915806 1.9557737 0.70969899 -390.42518 0 631700 -390.42518 -390.42518 -0.13054819 -0.12723196 -0.21391178 -0.050500833 -390.42518 0 631800 -390.42518 -390.42518 -0.050613135 -0.1008443 -0.0034980843 -0.047497018 -390.42518 0 631838 -390.42518 -390.42518 0.0045624224 0.025107968 -0.0011675632 -0.010253138 -390.42518 0 Loop time of 0.660533 on 1 procs for 757 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423455142 -390.425183432 -390.425183432 Force two-norm initial, final = 0.3019 6.09652e-05 Force max component initial, final = 0.278481 3.02708e-05 Final line search alpha, max atom move = 1 3.02708e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50759 | 0.50759 | 0.50759 | 0.0 | 76.85 Neigh | 0.075835 | 0.075835 | 0.075835 | 0.0 | 11.48 Comm | 0.021901 | 0.021901 | 0.021901 | 0.0 | 3.32 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.12 Other | | 0.05427 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 216 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631838 -390.45264 -390.45264 -119.09324 -17.21698 12.154653 -352.2174 -390.45264 0 631900 -390.4549 -390.4549 24.483838 4.8441009 26.688314 41.919099 -390.4549 0 632000 -390.45499 -390.45499 -19.645889 -21.578176 -24.783831 -12.57566 -390.45499 0 632100 -390.455 -390.455 0.11744627 0.9903644 -0.44432175 -0.19370384 -390.455 0 632200 -390.455 -390.455 -1.4999588 -1.2426678 -1.6224765 -1.6347321 -390.455 0 632300 -390.455 -390.455 0.062140294 0.080020603 0.012345991 0.094054288 -390.455 0 632400 -390.455 -390.455 0.091005015 0.13668616 0.48809022 -0.35176133 -390.455 0 632500 -390.455 -390.455 -0.005038414 0.02432344 0.001664085 -0.041102767 -390.455 0 632600 -390.455 -390.455 0.00053934747 0.0010495706 -0.00046130032 0.0010297721 -390.455 0 632700 -390.455 -390.455 0.0014946591 0.0031341095 -0.0023584353 0.0037083032 -390.455 0 632728 -390.455 -390.455 0.0075239095 0.0114054 0.0063202294 0.0048460994 -390.455 0 Loop time of 0.598434 on 1 procs for 890 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452642181 -390.455000793 -390.455000793 Force two-norm initial, final = 0.440552 1.71046e-05 Force max component initial, final = 0.424651 1.37449e-05 Final line search alpha, max atom move = 1 1.37449e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47064 | 0.47064 | 0.47064 | 0.0 | 78.64 Neigh | 0.045161 | 0.045161 | 0.045161 | 0.0 | 7.55 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 3.63 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.14 Other | | 0.05992 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632728 -390.48371 -390.48371 -99.275326 16.795992 25.714805 -340.33677 -390.48371 0 632800 -390.48536 -390.48536 8.993315 -0.069229385 25.87329 1.1758843 -390.48536 0 632900 -390.48545 -390.48545 -2.3461391 -0.59231767 -2.0013901 -4.4447095 -390.48545 0 633000 -390.48546 -390.48546 -0.20884358 -0.7887956 0.49281793 -0.33055306 -390.48546 0 633100 -390.48546 -390.48546 -0.20867251 -0.093533638 -0.12001435 -0.41246955 -390.48546 0 633200 -390.48546 -390.48546 0.033113998 0.083784496 -0.083335417 0.098892914 -390.48546 0 633300 -390.48546 -390.48546 -0.35945838 -0.48732806 -0.22292262 -0.36812445 -390.48546 0 633400 -390.48546 -390.48546 0.0023537632 -0.015292731 -0.0051993266 0.027553347 -390.48546 0 633500 -390.48546 -390.48546 0.00059777477 -0.0055648278 0.0043180253 0.0030401268 -390.48546 0 633600 -390.48546 -390.48546 -0.0032012579 -0.0027530915 -0.0047405862 -0.0021100959 -390.48546 0 633700 -390.48546 -390.48546 5.28649e-05 0.00020955505 -0.00038240973 0.00033144938 -390.48546 0 633800 -390.48546 -390.48546 4.9951998e-05 4.5033007e-05 4.9586045e-05 5.5236941e-05 -390.48546 0 633900 -390.48546 -390.48546 1.496698e-07 -4.4716374e-07 3.0697926e-07 5.8919388e-07 -390.48546 0 633982 -390.48546 -390.48546 1.8979414e-09 -6.9177337e-10 3.0005646e-09 3.3850331e-09 -390.48546 0 Loop time of 0.830428 on 1 procs for 1254 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483714628 -390.48545775 -390.48545775 Force two-norm initial, final = 0.424421 6.95611e-12 Force max component initial, final = 0.410185 4.08132e-12 Final line search alpha, max atom move = 1 4.08132e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66791 | 0.66791 | 0.66791 | 0.0 | 80.43 Neigh | 0.047111 | 0.047111 | 0.047111 | 0.0 | 5.67 Comm | 0.029082 | 0.029082 | 0.029082 | 0.0 | 3.50 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.03 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.14 Other | | 0.08493 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633982 -390.50835 -390.50835 -124.13795 -33.055806 -24.267631 -315.09042 -390.50835 0 634000 -390.50925 -390.50925 -68.774398 -50.400423 -84.230917 -71.691853 -390.50925 0 634100 -390.50953 -390.50953 -24.641645 -26.505566 -20.083042 -27.336326 -390.50953 0 634200 -390.50955 -390.50955 -0.64392941 0.32687613 -1.162819 -1.0958454 -390.50955 0 634300 -390.50956 -390.50956 -0.30808704 -0.66430322 -0.30936013 0.049402212 -390.50956 0 634400 -390.50956 -390.50956 -0.0062615457 0.0042146483 -0.086144717 0.063145431 -390.50956 0 634500 -390.50956 -390.50956 -0.054412318 -0.057416797 -0.04873196 -0.057088197 -390.50956 0 634600 -390.50956 -390.50956 -0.00038447983 0.013553557 0.015252053 -0.02995905 -390.50956 0 634700 -390.50956 -390.50956 0.0031263233 -0.0047010306 0.010378997 0.0037010039 -390.50956 0 634800 -390.50956 -390.50956 0.00024856424 0.00019792132 0.00089829351 -0.00035052212 -390.50956 0 634900 -390.50956 -390.50956 -3.7101032e-07 9.9322067e-07 5.0947438e-06 -7.2009955e-06 -390.50956 0 Loop time of 0.585517 on 1 procs for 918 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508346229 -390.509556425 -390.509556425 Force two-norm initial, final = 0.391297 1.07559e-08 Force max component initial, final = 0.379676 8.67906e-09 Final line search alpha, max atom move = 1 8.67906e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46218 | 0.46218 | 0.46218 | 0.0 | 78.94 Neigh | 0.041624 | 0.041624 | 0.041624 | 0.0 | 7.11 Comm | 0.021147 | 0.021147 | 0.021147 | 0.0 | 3.61 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.13 Other | | 0.05964 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 131 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634900 -390.52038 -390.52038 -56.043265 -14.484471 -9.1105673 -144.53476 -390.52038 0 635000 -390.52057 -390.52057 4.2894361 6.4227116 4.8705735 1.5750233 -390.52057 0 635100 -390.52057 -390.52057 -1.8609807 -3.6493978 2.999849 -4.9333933 -390.52057 0 635200 -390.52057 -390.52057 0.13276848 0.11190217 0.18331124 0.10309203 -390.52057 0 635300 -390.52057 -390.52057 0.094200247 0.34536608 0.15512798 -0.21789332 -390.52057 0 635400 -390.52057 -390.52057 -0.00021588162 0.0243549 -0.017724625 -0.00727792 -390.52057 0 635500 -390.52057 -390.52057 0.001663773 -0.00065220178 0.0035884696 0.0020550511 -390.52057 0 635507 -390.52057 -390.52057 -0.0010441486 -0.0015543226 -0.00073851471 -0.00083960853 -390.52057 0 Loop time of 0.385531 on 1 procs for 607 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520384342 -390.520571781 -390.520571781 Force two-norm initial, final = 0.177715 2.34586e-06 Force max component initial, final = 0.174123 1.87222e-06 Final line search alpha, max atom move = 1 1.87222e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3159 | 0.3159 | 0.3159 | 0.0 | 81.94 Neigh | 0.016142 | 0.016142 | 0.016142 | 0.0 | 4.19 Comm | 0.013396 | 0.013396 | 0.013396 | 0.0 | 3.47 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.14 Other | | 0.03945 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635507 -390.51589 -390.51589 24.24055 4.7316157 9.6375188 58.352516 -390.51589 0 635600 -390.51602 -390.51602 -0.2964337 -0.19033917 0.058101559 -0.7570635 -390.51602 0 635700 -390.51602 -390.51602 0.064100636 0.02808621 0.057968794 0.1062469 -390.51602 0 635800 -390.51602 -390.51602 0.049680007 0.097161146 0.030830311 0.021048564 -390.51602 0 635900 -390.51602 -390.51602 -0.0045797462 -0.01935315 -0.0099942681 0.015608179 -390.51602 0 636000 -390.51602 -390.51602 0.0001921711 -0.0063879892 0.0093585378 -0.0023940353 -390.51602 0 636076 -390.51602 -390.51602 -0.0011462782 -0.0021012214 3.8343519e-05 -0.0013759567 -390.51602 0 Loop time of 0.389206 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51589456 -390.516023923 -390.516023923 Force two-norm initial, final = 0.0805876 3.03417e-06 Force max component initial, final = 0.0702911 2.53135e-06 Final line search alpha, max atom move = 1 2.53135e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31936 | 0.31936 | 0.31936 | 0.0 | 82.05 Neigh | 0.01405 | 0.01405 | 0.01405 | 0.0 | 3.61 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 3.45 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.14 Other | | 0.04171 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636076 -390.49634 -390.49634 96.951749 18.852622 29.721737 242.28089 -390.49634 0 636100 -390.49718 -390.49718 41.108332 43.139433 45.129559 35.056005 -390.49718 0 636200 -390.49736 -390.49736 6.8855784 11.747832 7.0166982 1.8922052 -390.49736 0 636300 -390.49737 -390.49737 -3.6546241 -3.4025312 -1.8287101 -5.7326311 -390.49737 0 636400 -390.49737 -390.49737 0.048163482 -0.002190072 0.11346304 0.033217478 -390.49737 0 636500 -390.49737 -390.49737 0.02199687 -0.013569234 -0.0076974351 0.087257279 -390.49737 0 636600 -390.49737 -390.49737 0.0094569826 0.0024000144 0.010707574 0.015263359 -390.49737 0 636700 -390.49737 -390.49737 0.0012496399 0.0042318592 0.0025200337 -0.0030029732 -390.49737 0 636800 -390.49737 -390.49737 2.7567616e-05 3.6652533e-05 -3.1338993e-06 4.9184215e-05 -390.49737 0 636900 -390.49737 -390.49737 -2.9594029e-05 -6.3382089e-05 1.7592966e-05 -4.2992965e-05 -390.49737 0 636955 -390.49737 -390.49737 2.7933058e-06 3.3611032e-06 2.4020759e-06 2.6167383e-06 -390.49737 0 Loop time of 0.570112 on 1 procs for 879 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496342242 -390.497371847 -390.497371847 Force two-norm initial, final = 0.310139 6.22437e-09 Force max component initial, final = 0.291866 4.05012e-09 Final line search alpha, max atom move = 1 4.05012e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46007 | 0.46007 | 0.46007 | 0.0 | 80.70 Neigh | 0.031299 | 0.031299 | 0.031299 | 0.0 | 5.49 Comm | 0.019922 | 0.019922 | 0.019922 | 0.0 | 3.49 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.13 Other | | 0.05789 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636955 -390.46671 -390.46671 133.08038 29.403397 37.400043 332.43771 -390.46671 0 637000 -390.46875 -390.46875 -29.758156 17.106366 -56.608345 -49.77249 -390.46875 0 637100 -390.46887 -390.46887 17.566415 17.74188 17.065328 17.892037 -390.46887 0 637200 -390.46888 -390.46888 -0.09716708 -0.064254653 0.034409498 -0.26165608 -390.46888 0 637300 -390.46889 -390.46889 -0.68848574 -0.17225179 -0.87247861 -1.0207268 -390.46889 0 637400 -390.46889 -390.46889 0.15985022 -0.38145041 0.38651048 0.47449061 -390.46889 0 637500 -390.46889 -390.46889 -0.14148359 -0.14687543 -0.071769971 -0.20580538 -390.46889 0 637600 -390.46889 -390.46889 0.016376762 -0.027583478 0.031949453 0.044764312 -390.46889 0 637700 -390.46889 -390.46889 5.386646e-05 -0.0005408723 -0.00092430228 0.001626774 -390.46889 0 637776 -390.46889 -390.46889 4.1520806e-06 -4.2877822e-05 -5.6344022e-06 6.0968466e-05 -390.46889 0 Loop time of 0.56012 on 1 procs for 821 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466706018 -390.468886073 -390.468886073 Force two-norm initial, final = 0.426838 1.03517e-07 Force max component initial, final = 0.40054 7.3442e-08 Final line search alpha, max atom move = 1 7.3442e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45398 | 0.45398 | 0.45398 | 0.0 | 81.05 Neigh | 0.027991 | 0.027991 | 0.027991 | 0.0 | 5.00 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 3.47 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.13 Other | | 0.05781 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637776 -390.43356 -390.43356 113.81735 0.32409986 -11.094648 352.22259 -390.43356 0 637800 -390.43573 -390.43573 -15.351499 -28.935734 64.406772 -81.525534 -390.43573 0 637900 -390.43601 -390.43601 0.962585 3.5792216 0.47539994 -1.1668666 -390.43601 0 638000 -390.43604 -390.43604 1.7424125 -3.7844364 3.3731187 5.638555 -390.43604 0 638100 -390.43605 -390.43605 0.65881542 0.68725878 0.60644671 0.68274077 -390.43605 0 638200 -390.43605 -390.43605 0.061659661 0.090361805 0.08730968 0.0073074981 -390.43605 0 638300 -390.43605 -390.43605 -0.033807533 -0.11536452 0.034706803 -0.02076488 -390.43605 0 638400 -390.43605 -390.43605 0.032719924 0.039081893 0.042180467 0.016897411 -390.43605 0 638500 -390.43605 -390.43605 0.0012908273 0.0005749127 0.0024716846 0.0008258846 -390.43605 0 638600 -390.43605 -390.43605 1.8055999e-05 1.1206909e-06 -8.7730025e-05 0.00014077733 -390.43605 0 638700 -390.43605 -390.43605 2.9334705e-07 1.5619472e-06 4.2508714e-06 -4.9327774e-06 -390.43605 0 638800 -390.43605 -390.43605 8.2597524e-08 2.5702336e-07 1.5082435e-07 -1.6005514e-07 -390.43605 0 638900 -390.43605 -390.43605 1.0814504e-08 6.1600674e-09 7.5087467e-09 1.8774699e-08 -390.43605 0 638913 -390.43605 -390.43605 -1.3260028e-08 -4.8681446e-09 -2.2792684e-08 -1.2119255e-08 -390.43605 0 Loop time of 0.81974 on 1 procs for 1137 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.433558575 -390.436046818 -390.436046818 Force two-norm initial, final = 0.449816 3.84172e-11 Force max component initial, final = 0.424485 2.74793e-11 Final line search alpha, max atom move = 1 2.74793e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64096 | 0.64096 | 0.64096 | 0.0 | 78.19 Neigh | 0.061813 | 0.061813 | 0.061813 | 0.0 | 7.54 Comm | 0.036066 | 0.036066 | 0.036066 | 0.0 | 4.40 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.03 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.13 Other | | 0.07962 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 189 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638913 -390.4017 -390.4017 118.85892 21.277413 -24.540445 359.8398 -390.4017 0 639000 -390.40428 -390.40428 11.061136 31.994532 10.157244 -8.9683695 -390.40428 0 639100 -390.40443 -390.40443 -9.798617 -9.3929175 -10.418373 -9.5845609 -390.40443 0 639200 -390.40443 -390.40443 0.63544632 0.35408165 0.74767304 0.80458427 -390.40443 0 639300 -390.40443 -390.40443 0.23890555 -0.44922839 -0.2499505 1.4158955 -390.40443 0 639400 -390.40443 -390.40443 0.121988 0.15017024 0.086037708 0.12975604 -390.40443 0 639500 -390.40443 -390.40443 0.018587923 -0.14672587 0.24235285 -0.039863213 -390.40443 0 639600 -390.40443 -390.40443 -0.006539275 -0.0067136667 -0.0062630679 -0.0066410903 -390.40443 0 639700 -390.40443 -390.40443 0.0011841348 -0.0070444139 -0.0061119725 0.016708791 -390.40443 0 639800 -390.40443 -390.40443 -0.0029419555 0.0037055405 -0.0056551936 -0.0068762134 -390.40443 0 639900 -390.40443 -390.40443 -0.0003211733 -0.0010792394 0.00023090463 -0.00011518516 -390.40443 0 640000 -390.40443 -390.40443 -0.00019166615 -0.00023900916 -0.00017096095 -0.00016502833 -390.40443 0 640100 -390.40443 -390.40443 -4.3236542e-07 3.8759971e-06 -1.487581e-06 -3.6855124e-06 -390.40443 0 640200 -390.40443 -390.40443 -1.4605711e-08 -1.224867e-07 6.0102331e-08 1.856724e-08 -390.40443 0 640226 -390.40443 -390.40443 -3.7723029e-09 1.10219e-08 2.9882301e-09 -2.5327038e-08 -390.40443 0 Loop time of 0.877373 on 1 procs for 1313 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401695676 -390.404433963 -390.404433963 Force two-norm initial, final = 0.46154 3.82816e-11 Force max component initial, final = 0.433772 3.05239e-11 Final line search alpha, max atom move = 1 3.05239e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7049 | 0.7049 | 0.7049 | 0.0 | 80.34 Neigh | 0.049941 | 0.049941 | 0.049941 | 0.0 | 5.69 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 3.48 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.13 Other | | 0.09057 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640226 -390.38931 -390.38931 128.13304 70.930198 53.975567 259.49336 -390.38931 0 640300 -390.39025 -390.39025 -5.4772917 -5.1673371 -4.0865028 -7.1780353 -390.39025 0 640400 -390.39028 -390.39028 -21.866366 -25.666127 -28.3184 -11.614572 -390.39028 0 640500 -390.39029 -390.39029 4.6702472 1.6572628 5.8183018 6.535177 -390.39029 0 640600 -390.3903 -390.3903 0.034009477 -0.050849539 0.4887649 -0.33588693 -390.3903 0 640700 -390.3903 -390.3903 -0.0046232753 -0.11621314 0.094092152 0.0082511666 -390.3903 0 640800 -390.3903 -390.3903 -0.022016928 -0.025693734 -0.025358645 -0.014998405 -390.3903 0 640900 -390.3903 -390.3903 0.02149454 0.0657869 -0.0051961374 0.0038928574 -390.3903 0 641000 -390.3903 -390.3903 -0.00045728773 0.0065573308 -0.0061230881 -0.0018061059 -390.3903 0 641100 -390.3903 -390.3903 0.0001031145 3.4016744e-05 0.00021660227 5.8724474e-05 -390.3903 0 641200 -390.3903 -390.3903 -4.3153243e-05 -4.6874272e-05 -4.6472904e-05 -3.6112552e-05 -390.3903 0 641300 -390.3903 -390.3903 -2.2373956e-06 -8.0583649e-06 1.8330463e-07 1.1628736e-06 -390.3903 0 641400 -390.3903 -390.3903 -1.1182989e-07 -1.6566888e-07 -1.1581774e-07 -5.400306e-08 -390.3903 0 641500 -390.3903 -390.3903 -2.2040234e-08 -3.1252004e-08 -2.1299362e-08 -1.3569336e-08 -390.3903 0 641593 -390.3903 -390.3903 -1.0894004e-09 -1.1830873e-08 -7.02999e-11 8.6329715e-09 -390.3903 0 Loop time of 0.955361 on 1 procs for 1367 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389305252 -390.39029665 -390.39029665 Force two-norm initial, final = 0.341934 1.78922e-11 Force max component initial, final = 0.312916 1.42704e-11 Final line search alpha, max atom move = 1 1.42704e-11 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77049 | 0.77049 | 0.77049 | 0.0 | 80.65 Neigh | 0.049515 | 0.049515 | 0.049515 | 0.0 | 5.18 Comm | 0.033424 | 0.033424 | 0.033424 | 0.0 | 3.50 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.14 Other | | 0.1003 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641593 -390.36216 -390.36216 149.39501 78.302365 -12.464847 382.34753 -390.36216 0 641600 -390.36317 -390.36317 -227.99467 468.30019 -251.6786 -900.60561 -390.36317 0 641700 -390.36497 -390.36497 -9.887347 -27.809227 -7.9445418 6.0917278 -390.36497 0 641800 -390.36502 -390.36502 5.1244766 -6.2674741 7.7519795 13.888924 -390.36502 0 641900 -390.36506 -390.36506 -0.36878379 -4.1017834 -0.66728891 3.662721 -390.36506 0 642000 -390.36506 -390.36506 -0.97842581 1.3556178 -1.8150064 -2.4758889 -390.36506 0 642100 -390.36507 -390.36507 -0.54369833 -0.84220982 0.0060240394 -0.79490921 -390.36507 0 642200 -390.36507 -390.36507 -0.14286217 -0.17058067 -0.10859042 -0.14941542 -390.36507 0 642300 -390.36507 -390.36507 -0.094753678 -0.11966285 -0.064920987 -0.099677197 -390.36507 0 642400 -390.36507 -390.36507 0.21317655 0.10132812 0.24334232 0.2948592 -390.36507 0 642500 -390.36507 -390.36507 0.11858173 0.10353891 0.19452526 0.057681034 -390.36507 0 642542 -390.36507 -390.36507 -0.014707943 0.0074126359 -0.035659152 -0.015877314 -390.36507 0 Loop time of 0.684745 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362155658 -390.365065511 -390.365065511 Force two-norm initial, final = 0.494029 6.24043e-05 Force max component initial, final = 0.461174 4.30365e-05 Final line search alpha, max atom move = 1 4.30365e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51194 | 0.51194 | 0.51194 | 0.0 | 74.76 Neigh | 0.080522 | 0.080522 | 0.080522 | 0.0 | 11.76 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 3.83 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.12 Other | | 0.06503 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 245 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642542 -390.34507 -390.34507 148.31324 94.111648 -5.8342381 356.6623 -390.34507 0 642600 -390.34699 -390.34699 -28.933688 -45.180909 -27.4147 -14.205456 -390.34699 0 642700 -390.34721 -390.34721 8.5923502 -3.2588461 13.224662 15.811234 -390.34721 0 642800 -390.34729 -390.34729 0.60279349 1.6285172 0.26511145 -0.085248196 -390.34729 0 642900 -390.34729 -390.34729 0.55217647 0.12264764 0.67858973 0.85529206 -390.34729 0 643000 -390.34729 -390.34729 -0.36674097 -1.0906165 -0.34237909 0.33277267 -390.34729 0 643100 -390.34729 -390.34729 1.1581191 1.0788548 1.5983693 0.79713319 -390.34729 0 643200 -390.34729 -390.34729 -0.94948227 -2.1981283 -0.92472561 0.27440707 -390.34729 0 643300 -390.34729 -390.34729 0.018460606 0.12617567 -0.026416397 -0.044377451 -390.34729 0 643400 -390.34729 -390.34729 -0.016024131 0.0078682987 -0.040474383 -0.015466308 -390.34729 0 643500 -390.34729 -390.34729 -0.00056008133 -0.00046525857 -0.00066876575 -0.00054621968 -390.34729 0 643600 -390.34729 -390.34729 -4.2130228e-07 -2.4286811e-05 1.0709867e-06 2.1951918e-05 -390.34729 0 643700 -390.34729 -390.34729 -2.0887451e-06 3.896295e-06 -4.4536803e-06 -5.7088499e-06 -390.34729 0 643724 -390.34729 -390.34729 -3.2653532e-06 -3.9809216e-06 -3.8372909e-06 -1.9778471e-06 -390.34729 0 Loop time of 0.835999 on 1 procs for 1182 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345065451 -390.34728866 -390.34728866 Force two-norm initial, final = 0.463564 7.1506e-09 Force max component initial, final = 0.430358 4.80501e-09 Final line search alpha, max atom move = 1 4.80501e-09 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6394 | 0.6394 | 0.6394 | 0.0 | 76.48 Neigh | 0.082847 | 0.082847 | 0.082847 | 0.0 | 9.91 Comm | 0.03074 | 0.03074 | 0.03074 | 0.0 | 3.68 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.03 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.14 Other | | 0.08161 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 256 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643724 -390.33218 -390.33218 65.874302 29.971013 -41.174417 208.82631 -390.33218 0 643800 -390.33309 -390.33309 -11.16058 -14.022656 -11.170781 -8.2883018 -390.33309 0 643900 -390.33311 -390.33311 2.3679697 1.0506505 3.051874 3.0013846 -390.33311 0 644000 -390.33312 -390.33312 0.47128605 -2.3924373 1.5870797 2.2192158 -390.33312 0 644100 -390.33312 -390.33312 0.020650343 0.079774348 -0.075849318 0.058026 -390.33312 0 644200 -390.33313 -390.33313 0.01249079 -0.029014657 -0.045126077 0.1116131 -390.33313 0 644300 -390.33313 -390.33313 -0.11548954 -0.074771782 -0.087268867 -0.18442798 -390.33313 0 644400 -390.33313 -390.33313 -0.00019622257 -0.00079192678 -0.001588444 0.0017917031 -390.33313 0 644500 -390.33313 -390.33313 0.0017587995 -0.0019488153 0.0089766127 -0.0017513989 -390.33313 0 644600 -390.33313 -390.33313 0.00013290801 0.00020775183 0.00011750804 7.346417e-05 -390.33313 0 644700 -390.33313 -390.33313 4.6331635e-06 -3.5499035e-06 1.3326404e-05 4.1229895e-06 -390.33313 0 644800 -390.33313 -390.33313 1.3788475e-07 -1.1263778e-06 -1.8044431e-07 1.7204764e-06 -390.33313 0 644880 -390.33313 -390.33313 -8.0235334e-10 1.6173807e-09 -9.520445e-09 5.4960043e-09 -390.33313 0 Loop time of 1.11256 on 1 procs for 1156 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332176703 -390.333125023 -390.333125023 Force two-norm initial, final = 0.27707 6.10592e-11 Force max component initial, final = 0.252061 1.68606e-11 Final line search alpha, max atom move = 1 1.68606e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88473 | 0.88473 | 0.88473 | 0.0 | 79.52 Neigh | 0.064997 | 0.064997 | 0.064997 | 0.0 | 5.84 Comm | 0.044415 | 0.044415 | 0.044415 | 0.0 | 3.99 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.10 Other | | 0.1171 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644880 -390.32114 -390.32114 70.999388 63.699696 -31.696695 180.99516 -390.32114 0 644900 -390.32171 -390.32171 -42.238324 -8.6864566 -28.299812 -89.728703 -390.32171 0 645000 -390.32181 -390.32181 0.72635104 9.8064275 -6.2298805 -1.3974939 -390.32181 0 645100 -390.32182 -390.32182 -3.639183 -6.3714874 -2.2419796 -2.304082 -390.32182 0 645200 -390.32182 -390.32182 -2.4083126 0.11954252 -4.7388748 -2.6056055 -390.32182 0 645300 -390.32182 -390.32182 1.1815994 1.4451493 1.1737538 0.92589515 -390.32182 0 645400 -390.32182 -390.32182 0.0029065662 -0.076471408 -0.036312305 0.12150341 -390.32182 0 645500 -390.32182 -390.32182 -0.0059686308 -0.028314144 -0.065735728 0.076143979 -390.32182 0 645600 -390.32182 -390.32182 0.0024600293 0.0014216114 0.0035423334 0.0024161432 -390.32182 0 645700 -390.32182 -390.32182 0.0033414038 0.001756635 0.0027066239 0.0055609527 -390.32182 0 645800 -390.32182 -390.32182 4.2609363e-05 4.1177044e-05 2.4611745e-05 6.2039299e-05 -390.32182 0 645896 -390.32182 -390.32182 2.9892862e-06 1.3127053e-05 -1.0043523e-05 5.8843289e-06 -390.32182 0 Loop time of 0.725742 on 1 procs for 1016 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321141366 -390.321820686 -390.321820686 Force two-norm initial, final = 0.248677 3.41574e-08 Force max component initial, final = 0.2185 1.58486e-08 Final line search alpha, max atom move = 1 1.58486e-08 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58125 | 0.58125 | 0.58125 | 0.0 | 80.09 Neigh | 0.036593 | 0.036593 | 0.036593 | 0.0 | 5.04 Comm | 0.024 | 0.024 | 0.024 | 0.0 | 3.31 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.13 Other | | 0.08274 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 115 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645896 -390.31347 -390.31347 78.344596 104.51448 -24.791791 155.3111 -390.31347 0 645900 -390.31351 -390.31351 -49.953754 15.467034 -236.1545 70.826203 -390.31351 0 646000 -390.31394 -390.31394 4.3109637 2.1590209 8.8003666 1.9735036 -390.31394 0 646100 -390.31395 -390.31395 -10.363332 -9.9635174 -13.20349 -7.9229898 -390.31395 0 646200 -390.31396 -390.31396 -0.14162893 -0.17095776 -0.18360929 -0.070319734 -390.31396 0 646300 -390.31396 -390.31396 -0.073073472 0.16417934 0.034402234 -0.41780199 -390.31396 0 646400 -390.31396 -390.31396 -0.001442389 -0.013381132 -0.0016470513 0.010701016 -390.31396 0 646500 -390.31396 -390.31396 0.0024732323 0.023645684 0.044111899 -0.060337886 -390.31396 0 646600 -390.31396 -390.31396 0.0081918193 0.02816715 0.024613424 -0.028205116 -390.31396 0 646700 -390.31396 -390.31396 0.00015846312 0.00025998906 0.00036804074 -0.00015264045 -390.31396 0 646800 -390.31396 -390.31396 3.6976108e-05 5.9000477e-05 4.8825456e-05 3.1023905e-06 -390.31396 0 646900 -390.31396 -390.31396 2.7913867e-05 3.0185244e-05 3.2746384e-05 2.0809973e-05 -390.31396 0 646916 -390.31396 -390.31396 1.3302934e-05 1.2349214e-05 3.8916024e-05 -1.1356437e-05 -390.31396 0 Loop time of 0.6947 on 1 procs for 1020 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313465142 -390.313955977 -390.313955977 Force two-norm initial, final = 0.237919 6.07615e-08 Force max component initial, final = 0.187519 4.69964e-08 Final line search alpha, max atom move = 1 4.69964e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56865 | 0.56865 | 0.56865 | 0.0 | 81.86 Neigh | 0.028364 | 0.028364 | 0.028364 | 0.0 | 4.08 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 3.70 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.14 Other | | 0.07082 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646916 -390.30993 -390.30993 85.574023 154.03603 -17.138592 119.82463 -390.30993 0 647000 -390.3102 -390.3102 8.1268764 12.189103 6.7425094 5.449017 -390.3102 0 647100 -390.31021 -390.31021 2.694416 -0.76921832 10.441815 -1.5893489 -390.31021 0 647200 -390.31021 -390.31021 -1.1844118 -1.4389154 -0.82245227 -1.2918676 -390.31021 0 647241 -390.31021 -390.31021 -1.1941452 -1.3153925 -1.1085654 -1.1584776 -390.31021 0 Loop time of 0.235196 on 1 procs for 325 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309928516 -390.310212039 -390.310212039 Force two-norm initial, final = 0.2418 0.00257693 Force max component initial, final = 0.186004 0.00158838 Final line search alpha, max atom move = 1 0.00158838 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17097 | 0.17097 | 0.17097 | 0.0 | 72.69 Neigh | 0.032349 | 0.032349 | 0.032349 | 0.0 | 13.75 Comm | 0.0091033 | 0.0091033 | 0.0091033 | 0.0 | 3.87 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.13 Other | | 0.02243 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647241 -390.3097 -390.3097 23.94681 42.980698 -15.479338 44.33907 -390.3097 0 647300 -390.30975 -390.30975 4.2191954 -1.7568392 9.3075425 5.106883 -390.30975 0 647400 -390.30975 -390.30975 -1.378885 -2.0490921 -0.20729115 -1.8802718 -390.30975 0 647500 -390.30975 -390.30975 2.3789891 0.9764978 2.5444731 3.6159964 -390.30975 0 647600 -390.30975 -390.30975 -0.7143026 0.081750472 -2.0000663 -0.22459198 -390.30975 0 647700 -390.30975 -390.30975 0.059193084 -0.0048909579 0.13085457 0.051615643 -390.30975 0 647800 -390.30975 -390.30975 1.103726 1.4678208 0.42985167 1.4135055 -390.30975 0 647900 -390.30975 -390.30975 0.0095767149 0.063660463 0.009392382 -0.044322701 -390.30975 0 648000 -390.30975 -390.30975 0.019023297 0.018354972 0.03692958 0.0017853381 -390.30975 0 Loop time of 0.721041 on 1 procs for 759 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.30970156 -390.309753399 -390.309753399 Force two-norm initial, final = 0.0797289 5.14992e-05 Force max component initial, final = 0.0535479 4.46026e-05 Final line search alpha, max atom move = 1 4.46026e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61673 | 0.61673 | 0.61673 | 0.0 | 85.53 Neigh | 0.01681 | 0.01681 | 0.01681 | 0.0 | 2.33 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 3.57 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.10 Other | | 0.06091 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648000 -390.30925 -390.30925 -3.1111207 9.3041089 -9.4283413 -9.2091297 -390.30925 0 648100 -390.30925 -390.30925 1.1610443 0.76592371 1.6691994 1.0480097 -390.30925 0 648200 -390.30925 -390.30925 -0.00034198708 0.020320183 -0.067257863 0.045911719 -390.30925 0 648264 -390.30925 -390.30925 0.0012946384 -0.014110867 0.011025559 0.0069692231 -390.30925 0 Loop time of 0.168299 on 1 procs for 264 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309253001 -390.309253963 -390.309253963 Force two-norm initial, final = 0.0196376 2.62829e-05 Force max component initial, final = 0.011387 1.7042e-05 Final line search alpha, max atom move = 1 1.7042e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1428 | 0.1428 | 0.1428 | 0.0 | 84.85 Neigh | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.89 Comm | 0.0054286 | 0.0054286 | 0.0054286 | 0.0 | 3.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.14 Other | | 0.0183 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648264 -390.30907 -390.30907 -45.480665 -66.651298 -5.2510515 -64.539645 -390.30907 0 648300 -390.30913 -390.30913 10.436155 11.953049 6.9076782 12.447736 -390.30913 0 648400 -390.30915 -390.30915 4.7274595 3.9669095 6.9977343 3.2177348 -390.30915 0 648500 -390.30915 -390.30915 -3.659368 -0.94642423 -9.8905901 -0.14108959 -390.30915 0 648600 -390.30915 -390.30915 0.10552008 0.39427978 -0.49599654 0.41827701 -390.30915 0 648700 -390.30915 -390.30915 -0.84325948 0.22983829 -2.9710488 0.21143209 -390.30915 0 648800 -390.30915 -390.30915 0.095979152 0.25917272 -0.35744421 0.38620895 -390.30915 0 648900 -390.30915 -390.30915 -0.14058671 -0.062069927 -0.26928684 -0.090403358 -390.30915 0 648970 -390.30915 -390.30915 0.0017344488 0.0013968395 0.00027490094 0.003531606 -390.30915 0 Loop time of 0.595337 on 1 procs for 706 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309065758 -390.309151045 -390.309151045 Force two-norm initial, final = 0.11514 9.78606e-06 Force max component initial, final = 0.0804972 4.26513e-06 Final line search alpha, max atom move = 1 4.26513e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48172 | 0.48172 | 0.48172 | 0.0 | 80.92 Neigh | 0.021569 | 0.021569 | 0.021569 | 0.0 | 3.62 Comm | 0.01581 | 0.01581 | 0.01581 | 0.0 | 2.66 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.12 Other | | 0.07541 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648970 -390.31278 -390.31278 -82.17303 -128.14724 0.38317253 -118.75502 -390.31278 0 649000 -390.31302 -390.31302 36.472398 25.83856 60.174204 23.404429 -390.31302 0 649100 -390.31307 -390.31307 2.0927632 -0.98499954 8.2578966 -0.99460753 -390.31307 0 649200 -390.31308 -390.31308 -1.3259451 -0.26842731 -3.5487451 -0.16066285 -390.31308 0 649300 -390.31308 -390.31308 -1.1554937 0.12635846 -3.9840648 0.39122537 -390.31308 0 649400 -390.31308 -390.31308 1.2616988 1.6897173 0.41286217 1.6825169 -390.31308 0 649500 -390.31308 -390.31308 -1.6608114 -3.9316068 -1.0744438 0.023616466 -390.31308 0 649600 -390.31308 -390.31308 -0.14224619 -0.20110757 0.005787695 -0.2314187 -390.31308 0 649700 -390.31308 -390.31308 0.033525166 0.02703255 0.023862316 0.049680632 -390.31308 0 649800 -390.31308 -390.31308 0.0012860823 0.0016346562 -0.00010838664 0.0023319774 -390.31308 0 649841 -390.31308 -390.31308 -0.025085094 -0.047590327 -0.060866271 0.033201316 -390.31308 0 Loop time of 0.55605 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312775371 -390.313081507 -390.313081507 Force two-norm initial, final = 0.216697 0.000102345 Force max component initial, final = 0.154756 7.3491e-05 Final line search alpha, max atom move = 1 7.3491e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46943 | 0.46943 | 0.46943 | 0.0 | 84.42 Neigh | 0.0098021 | 0.0098021 | 0.0098021 | 0.0 | 1.76 Comm | 0.018208 | 0.018208 | 0.018208 | 0.0 | 3.27 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.15 Other | | 0.05762 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649841 -390.32059 -390.32059 -77.755141 -81.382029 4.9209047 -156.8043 -390.32059 0 649900 -390.32106 -390.32106 7.9655571 5.5722844 12.684637 5.6397498 -390.32106 0 650000 -390.32108 -390.32108 8.2675224 5.0642543 14.260162 5.4781514 -390.32108 0 650100 -390.3211 -390.3211 -0.42637537 0.5423161 -1.9307149 0.10927269 -390.3211 0 650200 -390.3211 -390.3211 0.99719056 1.4865605 0.49604551 1.0089657 -390.3211 0 650300 -390.3211 -390.3211 -0.020229623 0.1653874 -0.11729527 -0.10878099 -390.3211 0 650400 -390.3211 -390.3211 0.00018038294 0.056388633 -0.082153183 0.026305698 -390.3211 0 650500 -390.3211 -390.3211 0.36447318 0.42733997 0.41618449 0.24989508 -390.3211 0 650600 -390.3211 -390.3211 -0.016863985 -0.030011928 -0.0056231253 -0.014956902 -390.3211 0 650700 -390.3211 -390.3211 -0.057048718 -0.048031627 -0.064646121 -0.058468407 -390.3211 0 650800 -390.3211 -390.3211 -0.010266049 -0.019200228 0.0044475378 -0.016045457 -390.3211 0 650900 -390.3211 -390.3211 -0.0063992776 -0.0073350541 -0.0061847034 -0.0056780754 -390.3211 0 651000 -390.3211 -390.3211 0.0047783858 0.011787388 -0.0035200497 0.0060678185 -390.3211 0 651037 -390.3211 -390.3211 -0.0027408173 -0.002248422 -0.0036978832 -0.0022761468 -390.3211 0 Loop time of 0.836655 on 1 procs for 1196 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320590871 -390.321100911 -390.321100911 Force two-norm initial, final = 0.223782 6.72889e-06 Force max component initial, final = 0.189339 4.46423e-06 Final line search alpha, max atom move = 1 4.46423e-06 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7148 | 0.7148 | 0.7148 | 0.0 | 85.44 Neigh | 0.0060012 | 0.0060012 | 0.0060012 | 0.0 | 0.72 Comm | 0.036425 | 0.036425 | 0.036425 | 0.0 | 4.35 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.13 Other | | 0.07814 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651037 -390.33192 -390.33192 -64.783466 -39.454662 14.474398 -169.37013 -390.33192 0 651100 -390.33256 -390.33256 -23.03949 -46.882623 -18.322746 -3.9131002 -390.33256 0 651200 -390.3326 -390.3326 1.7963217 -1.4447482 5.4183945 1.4153189 -390.3326 0 651300 -390.3326 -390.3326 -2.391263 0.035047088 -5.3863399 -1.8224962 -390.3326 0 651400 -390.33261 -390.33261 -0.47609707 0.080215855 -1.1858596 -0.32264743 -390.33261 0 651500 -390.33261 -390.33261 -0.084726288 -0.15850855 -0.26477409 0.16910378 -390.33261 0 651600 -390.33261 -390.33261 0.07306708 -0.087168099 0.060389809 0.24597953 -390.33261 0 651700 -390.33261 -390.33261 -0.018935732 -0.017232708 -0.02198604 -0.017588447 -390.33261 0 651800 -390.33261 -390.33261 -0.0023508982 0.0058432575 -0.014103928 0.0012079761 -390.33261 0 651900 -390.33261 -390.33261 -0.005860065 -0.003615783 -0.0019878403 -0.011976572 -390.33261 0 651902 -390.33261 -390.33261 -0.0050364376 -0.0065222069 -0.0088637192 0.00027661336 -390.33261 0 Loop time of 0.615906 on 1 procs for 865 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331919309 -390.332607033 -390.332607033 Force two-norm initial, final = 0.224842 1.55262e-05 Force max component initial, final = 0.204482 1.06991e-05 Final line search alpha, max atom move = 1 1.06991e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5013 | 0.5013 | 0.5013 | 0.0 | 81.39 Neigh | 0.01564 | 0.01564 | 0.01564 | 0.0 | 2.54 Comm | 0.018133 | 0.018133 | 0.018133 | 0.0 | 2.94 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.13 Other | | 0.07992 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651902 -390.34614 -390.34614 -57.256382 -6.6674758 22.477315 -187.57898 -390.34614 0 652000 -390.34705 -390.34705 -3.2893521 3.8540853 -12.914637 -0.80750431 -390.34705 0 652100 -390.34708 -390.34708 0.81201289 2.7245339 -1.0287873 0.74029209 -390.34708 0 652200 -390.34709 -390.34709 0.90391217 -5.9250864 5.4032985 3.2335244 -390.34709 0 652300 -390.34709 -390.34709 0.084769686 0.059474245 -0.013559953 0.20839477 -390.34709 0 652400 -390.34709 -390.34709 -0.22719464 0.25487802 -0.47542817 -0.46103378 -390.34709 0 652500 -390.34709 -390.34709 0.0072238878 0.011747724 0.0038598241 0.0060641155 -390.34709 0 652526 -390.34709 -390.34709 -0.0062106794 -0.0069336683 -0.007476593 -0.0042217768 -390.34709 0 Loop time of 0.445682 on 1 procs for 624 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346140082 -390.347090069 -390.347090069 Force two-norm initial, final = 0.24567 1.93869e-05 Force max component initial, final = 0.226433 9.02322e-06 Final line search alpha, max atom move = 1 9.02322e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34319 | 0.34319 | 0.34319 | 0.0 | 77.00 Neigh | 0.031473 | 0.031473 | 0.031473 | 0.0 | 7.06 Comm | 0.02756 | 0.02756 | 0.02756 | 0.0 | 6.18 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.13 Other | | 0.04276 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 90 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652526 -390.36393 -390.36393 -97.539543 -72.406159 4.1427786 -224.35525 -390.36393 0 652600 -390.3654 -390.3654 -4.1355622 11.732577 -11.946444 -12.19282 -390.3654 0 652700 -390.36546 -390.36546 2.7042511 9.0430099 2.9083467 -3.8386033 -390.36546 0 652800 -390.36547 -390.36547 -1.5318918 -2.0813584 -1.7514953 -0.76282167 -390.36547 0 652900 -390.36547 -390.36547 0.69882142 -0.059649919 1.8381656 0.31794856 -390.36547 0 653000 -390.36547 -390.36547 -0.048049732 -0.05244257 -0.12969206 0.03798543 -390.36547 0 653100 -390.36547 -390.36547 0.12548367 0.073709276 0.45865959 -0.15591785 -390.36547 0 653200 -390.36547 -390.36547 -0.47624518 -2.5117518 1.1898738 -0.10685752 -390.36547 0 653300 -390.36547 -390.36547 -0.0032765941 0.010345433 -0.010456453 -0.0097187627 -390.36547 0 653390 -390.36547 -390.36547 0.0083176044 0.011134983 0.0079554401 0.0058623899 -390.36547 0 Loop time of 0.799838 on 1 procs for 864 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363929871 -390.365467968 -390.365467968 Force two-norm initial, final = 0.305343 2.01503e-05 Force max component initial, final = 0.270783 1.34365e-05 Final line search alpha, max atom move = 1 1.34365e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59018 | 0.59018 | 0.59018 | 0.0 | 73.79 Neigh | 0.042766 | 0.042766 | 0.042766 | 0.0 | 5.35 Comm | 0.045995 | 0.045995 | 0.045995 | 0.0 | 5.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.10 Other | | 0.12 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653390 -390.38804 -390.38804 -86.438841 -48.900211 12.955641 -223.37195 -390.38804 0 653400 -390.38924 -390.38924 56.024742 36.113906 61.224724 70.735594 -390.38924 0 653500 -390.38964 -390.38964 -9.5349756 -12.469992 -8.9578394 -7.1770953 -390.38964 0 653600 -390.38967 -390.38967 1.2341251 0.85485836 1.3419403 1.5055765 -390.38967 0 653700 -390.38968 -390.38968 0.16305109 0.24329383 0.31398869 -0.068129233 -390.38968 0 653800 -390.38968 -390.38968 -0.11414497 -0.61272202 0.81606212 -0.54577501 -390.38968 0 653900 -390.38968 -390.38968 -0.012256316 0.012957489 -0.012900006 -0.03682643 -390.38968 0 654000 -390.38968 -390.38968 -0.0069005945 0.0047655465 -0.01887633 -0.0065910005 -390.38968 0 654100 -390.38968 -390.38968 -0.0069015811 0.013749222 0.024122615 -0.05857658 -390.38968 0 654200 -390.38968 -390.38968 -0.005542622 -0.0043836536 -0.0025336434 -0.0097105689 -390.38968 0 654279 -390.38968 -390.38968 0.0064335569 0.022055406 0.014735144 -0.017489879 -390.38968 0 Loop time of 0.585068 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38803692 -390.389676119 -390.389676119 Force two-norm initial, final = 0.300171 3.89874e-05 Force max component initial, final = 0.26953 2.66073e-05 Final line search alpha, max atom move = 1 2.66073e-05 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46005 | 0.46005 | 0.46005 | 0.0 | 78.63 Neigh | 0.046237 | 0.046237 | 0.046237 | 0.0 | 7.90 Comm | 0.021265 | 0.021265 | 0.021265 | 0.0 | 3.63 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.14 Other | | 0.05652 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654279 -390.41644 -390.41644 -175.20118 -83.690196 -29.331763 -412.5816 -390.41644 0 654300 -390.41909 -390.41909 8.0730159 20.987329 16.683172 -13.451453 -390.41909 0 654400 -390.41967 -390.41967 -3.5602982 4.8953771 -7.4547581 -8.1215137 -390.41967 0 654500 -390.4197 -390.4197 6.0378383 8.0808077 5.6552258 4.3774815 -390.4197 0 654600 -390.41975 -390.41975 -0.81655616 -3.3363501 -0.28828151 1.1749631 -390.41975 0 654700 -390.41975 -390.41975 -0.15937619 -0.059779078 -0.20289402 -0.21545547 -390.41975 0 654800 -390.41975 -390.41975 -0.12731845 -0.18692071 -0.096180001 -0.098854627 -390.41975 0 654900 -390.41975 -390.41975 -0.60942277 -0.56040188 -0.63370239 -0.63416403 -390.41975 0 655000 -390.41975 -390.41975 -0.0051531235 0.0031886654 -0.017885197 -0.00076283885 -390.41975 0 655100 -390.41975 -390.41975 0.24574532 0.45630375 0.48860583 -0.20767361 -390.41975 0 655200 -390.41975 -390.41975 0.02077739 0.013449995 0.015021086 0.033861088 -390.41975 0 655300 -390.41975 -390.41975 0.0016311395 0.00087554589 0.0020905163 0.0019273562 -390.41975 0 655400 -390.41975 -390.41975 4.2737365e-06 -5.8277311e-06 1.006479e-05 8.5841506e-06 -390.41975 0 655500 -390.41975 -390.41975 1.9727933e-06 2.0454845e-06 9.5370493e-07 2.9191905e-06 -390.41975 0 655600 -390.41975 -390.41975 2.1538942e-08 2.5779179e-08 1.7241948e-08 2.1595698e-08 -390.41975 0 655700 -390.41975 -390.41975 -2.269837e-09 -9.1888796e-09 6.6418275e-10 1.7151859e-09 -390.41975 0 655713 -390.41975 -390.41975 -3.1118526e-09 -3.899213e-09 -2.9438699e-09 -2.4924749e-09 -390.41975 0 Loop time of 1.2925 on 1 procs for 1434 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4164395 -390.41975233 -390.41975233 Force two-norm initial, final = 0.52808 7.17949e-12 Force max component initial, final = 0.497725 4.70175e-12 Final line search alpha, max atom move = 1 4.70175e-12 Iterations, force evaluations = 1434 2868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 81.13 Neigh | 0.092594 | 0.092594 | 0.092594 | 0.0 | 7.16 Comm | 0.034352 | 0.034352 | 0.034352 | 0.0 | 2.66 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.10 Other | | 0.1153 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 224 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655713 -390.45138 -390.45138 -203.88194 -82.225471 -42.301537 -487.1188 -390.45138 0 655800 -390.45506 -390.45506 24.444491 -0.27227326 36.070058 37.535687 -390.45506 0 655900 -390.45518 -390.45518 7.5407309 3.2181566 10.720598 8.6834381 -390.45518 0 656000 -390.45519 -390.45519 4.9117706 6.6308792 2.4537174 5.6507153 -390.45519 0 656100 -390.45519 -390.45519 0.47795925 0.37464734 1.0209367 0.038293745 -390.45519 0 656200 -390.45519 -390.45519 -0.051501369 0.21803783 0.011202556 -0.38374449 -390.45519 0 656300 -390.45519 -390.45519 0.36591979 0.5794972 0.033273677 0.48498848 -390.45519 0 656365 -390.45519 -390.45519 -0.060386951 -0.075055135 -0.057247793 -0.048857925 -390.45519 0 Loop time of 0.509478 on 1 procs for 652 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451383472 -390.455189471 -390.455189471 Force two-norm initial, final = 0.615824 0.000130976 Force max component initial, final = 0.5874 9.04554e-05 Final line search alpha, max atom move = 1 9.04554e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37884 | 0.37884 | 0.37884 | 0.0 | 74.36 Neigh | 0.052421 | 0.052421 | 0.052421 | 0.0 | 10.29 Comm | 0.031809 | 0.031809 | 0.031809 | 0.0 | 6.24 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04567 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 154 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656365 -390.48724 -390.48724 -194.61107 -68.68272 -37.138304 -478.01218 -390.48724 0 656400 -390.49013 -390.49013 -80.750848 -4.3421878 -135.57983 -102.33052 -390.49013 0 656500 -390.49042 -390.49042 19.657472 18.619579 10.760642 29.592195 -390.49042 0 656600 -390.49045 -390.49045 -2.3525167 -2.1789447 -6.1608045 1.282199 -390.49045 0 656700 -390.49045 -390.49045 -1.138692 -1.5308241 0.19581735 -2.0810692 -390.49045 0 656800 -390.49045 -390.49045 0.2876319 -0.13486282 0.42692958 0.57082893 -390.49045 0 656900 -390.49045 -390.49045 0.24848988 0.30320187 0.38250015 0.059767609 -390.49045 0 657000 -390.49045 -390.49045 0.95792722 0.63468222 1.5762346 0.66286483 -390.49045 0 657033 -390.49045 -390.49045 0.0053830069 0.024699877 -0.029751076 0.02120022 -390.49045 0 Loop time of 0.549886 on 1 procs for 668 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487240598 -390.490451208 -390.490451208 Force two-norm initial, final = 0.599997 7.07644e-05 Force max component initial, final = 0.576169 3.5843e-05 Final line search alpha, max atom move = 1 3.5843e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41265 | 0.41265 | 0.41265 | 0.0 | 75.04 Neigh | 0.060045 | 0.060045 | 0.060045 | 0.0 | 10.92 Comm | 0.033185 | 0.033185 | 0.033185 | 0.0 | 6.03 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.11 Other | | 0.04331 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657033 -390.51693 -390.51693 -152.90134 -52.013461 -18.709492 -387.98106 -390.51693 0 657100 -390.51881 -390.51881 10.98867 7.4787169 6.3199958 19.167298 -390.51881 0 657200 -390.5189 -390.5189 1.432785 3.3735432 -0.40256448 1.3273762 -390.5189 0 657300 -390.51891 -390.51891 -1.2153255 -1.3170134 -1.136043 -1.1929202 -390.51891 0 657400 -390.51892 -390.51892 0.52446912 0.76110217 0.46206475 0.35024045 -390.51892 0 657500 -390.51892 -390.51892 -0.076329436 -0.26232363 0.38902362 -0.3556883 -390.51892 0 657600 -390.51892 -390.51892 0.012979662 0.028828366 0.011435709 -0.0013250885 -390.51892 0 657700 -390.51892 -390.51892 0.014089797 0.0024608142 0.033276525 0.0065320519 -390.51892 0 657775 -390.51892 -390.51892 0.0054210571 0.0051377894 -0.013017539 0.024142921 -390.51892 0 Loop time of 0.550365 on 1 procs for 742 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516932827 -390.518916292 -390.518916292 Force two-norm initial, final = 0.484631 3.42234e-05 Force max component initial, final = 0.467494 2.90982e-05 Final line search alpha, max atom move = 1 2.90982e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41178 | 0.41178 | 0.41178 | 0.0 | 74.82 Neigh | 0.066379 | 0.066379 | 0.066379 | 0.0 | 12.06 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 3.72 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.14 Other | | 0.05085 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 191 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657775 -390.534 -390.534 -90.822342 -36.152242 -1.7754648 -234.53932 -390.534 0 657800 -390.53451 -390.53451 64.259476 63.728158 45.217765 83.832506 -390.53451 0 657900 -390.53459 -390.53459 10.470352 10.614531 15.94704 4.8494841 -390.53459 0 658000 -390.53461 -390.53461 0.77758586 -1.1676437 1.7851615 1.7152398 -390.53461 0 658100 -390.53461 -390.53461 0.11617848 0.15149329 0.047293016 0.14974912 -390.53461 0 658200 -390.53461 -390.53461 0.00037473414 0.0031147525 0.0056001605 -0.0075907105 -390.53461 0 658300 -390.53461 -390.53461 -0.057872397 -0.017277252 -0.067958783 -0.088381156 -390.53461 0 658400 -390.53461 -390.53461 0.0028829795 -0.016962813 0.033023864 -0.0074121124 -390.53461 0 658500 -390.53461 -390.53461 0.00011607871 0.00065771431 1.0682239e-05 -0.00032016043 -390.53461 0 658520 -390.53461 -390.53461 0.0002770418 -0.005072291 0.001775578 0.0041278384 -390.53461 0 Loop time of 0.726334 on 1 procs for 745 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533995262 -390.534607136 -390.534607136 Force two-norm initial, final = 0.292698 8.19611e-06 Force max component initial, final = 0.28253 6.10883e-06 Final line search alpha, max atom move = 1 6.10883e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56299 | 0.56299 | 0.56299 | 0.0 | 77.51 Neigh | 0.046923 | 0.046923 | 0.046923 | 0.0 | 6.46 Comm | 0.029357 | 0.029357 | 0.029357 | 0.0 | 4.04 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.011717 | 0.011717 | 0.011717 | 0.0 | 1.61 Other | | 0.0752 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658520 -390.53414 -390.53414 -14.838449 -25.074946 13.974107 -33.414507 -390.53414 0 658600 -390.53415 -390.53415 -0.036271246 0.051010517 0.23282965 -0.3926539 -390.53415 0 658700 -390.53415 -390.53415 0.0068462567 -0.048566534 -0.11619348 0.18529879 -390.53415 0 658800 -390.53415 -390.53415 0.041452222 0.027075407 0.048726776 0.048554483 -390.53415 0 658871 -390.53415 -390.53415 -0.016619779 -0.022939839 0.0043760272 -0.031295524 -390.53415 0 Loop time of 0.290189 on 1 procs for 351 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.534139538 -390.534146044 -390.534146044 Force two-norm initial, final = 0.0533127 4.86631e-05 Force max component initial, final = 0.040246 3.76944e-05 Final line search alpha, max atom move = 1 3.76944e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24622 | 0.24622 | 0.24622 | 0.0 | 84.85 Neigh | 0.0036969 | 0.0036969 | 0.0036969 | 0.0 | 1.27 Comm | 0.01729 | 0.01729 | 0.01729 | 0.0 | 5.96 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.11 Other | | 0.0226 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658871 -390.51909 -390.51909 2.0896821 -76.448827 -31.581015 114.29889 -390.51909 0 658900 -390.51936 -390.51936 2.2659896 3.4156357 -1.2842034 4.6665365 -390.51936 0 659000 -390.51938 -390.51938 -2.8392409 -0.85724076 -3.3516582 -4.3088236 -390.51938 0 659100 -390.51938 -390.51938 -0.14253498 -0.55963547 0.15793749 -0.025906948 -390.51938 0 659200 -390.51938 -390.51938 -0.080009894 -0.087124334 -0.083291477 -0.069613871 -390.51938 0 659300 -390.51938 -390.51938 0.021895524 -0.00034600544 0.035610101 0.030422476 -390.51938 0 659400 -390.51938 -390.51938 0.020245359 0.0077306849 0.031726129 0.021279262 -390.51938 0 659500 -390.51938 -390.51938 0.00015352803 0.00025514772 0.00070173012 -0.00049629374 -390.51938 0 659600 -390.51938 -390.51938 0.00057587015 0.00080941106 0.00048806115 0.00043013823 -390.51938 0 659700 -390.51938 -390.51938 -2.7291361e-06 -2.8881477e-06 -2.4538158e-06 -2.8454448e-06 -390.51938 0 659800 -390.51938 -390.51938 3.7421165e-08 -5.9165856e-08 8.7755964e-08 8.3673387e-08 -390.51938 0 659900 -390.51938 -390.51938 -1.2702916e-09 -5.3423221e-09 -2.5752562e-09 4.1067035e-09 -390.51938 0 659901 -390.51938 -390.51938 1.9775889e-08 2.3810705e-08 1.7677912e-08 1.7839051e-08 -390.51938 0 Loop time of 0.890923 on 1 procs for 1030 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519086017 -390.519381603 -390.519381603 Force two-norm initial, final = 0.176916 4.33341e-11 Force max component initial, final = 0.137665 2.86838e-11 Final line search alpha, max atom move = 1 2.86838e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76315 | 0.76315 | 0.76315 | 0.0 | 85.66 Neigh | 0.027733 | 0.027733 | 0.027733 | 0.0 | 3.11 Comm | 0.030242 | 0.030242 | 0.030242 | 0.0 | 3.39 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.10 Other | | 0.06869 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659901 -390.49327 -390.49327 83.116764 -36.671858 -3.4588249 289.48098 -390.49327 0 660000 -390.4945 -390.4945 -3.3433814 -3.8740572 -2.9011406 -3.2549465 -390.4945 0 660100 -390.49451 -390.49451 -0.94848581 -1.8303688 -0.37604826 -0.63904041 -390.49451 0 660200 -390.49451 -390.49451 -0.5131491 -0.35688677 -0.22183793 -0.96072261 -390.49451 0 660300 -390.49451 -390.49451 0.15799489 0.10692673 0.14921902 0.21783893 -390.49451 0 660400 -390.49451 -390.49451 0.042048207 -0.25072453 0.046847252 0.3300219 -390.49451 0 660500 -390.49451 -390.49451 -0.0080179577 -0.0098808662 -0.0063724584 -0.0078005485 -390.49451 0 660600 -390.49451 -390.49451 0.0011406278 0.0018192 0.0019006059 -0.00029792249 -390.49451 0 660700 -390.49451 -390.49451 -1.1474858e-05 -4.0472657e-05 8.4898591e-06 -2.4417774e-06 -390.49451 0 660800 -390.49451 -390.49451 -1.4310093e-06 7.9881822e-06 -5.5083543e-06 -6.7728557e-06 -390.49451 0 660898 -390.49451 -390.49451 -2.0412461e-08 -1.9946786e-08 -1.6364088e-08 -2.4926508e-08 -390.49451 0 Loop time of 0.822563 on 1 procs for 997 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493273229 -390.494513317 -390.494513317 Force two-norm initial, final = 0.366784 5.34224e-11 Force max component initial, final = 0.348673 3.00163e-11 Final line search alpha, max atom move = 1 3.00163e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67359 | 0.67359 | 0.67359 | 0.0 | 81.89 Neigh | 0.036487 | 0.036487 | 0.036487 | 0.0 | 4.44 Comm | 0.022884 | 0.022884 | 0.022884 | 0.0 | 2.78 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.12 Other | | 0.08845 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660898 -390.46222 -390.46222 111.44227 -3.9766575 -13.887099 352.19057 -390.46222 0 660900 -390.46238 -390.46238 -30.452237 -39.410321 -26.144918 -25.80147 -390.46238 0 661000 -390.46427 -390.46427 -5.2656421 -9.5795056 -7.0953111 0.87789039 -390.46427 0 661100 -390.46429 -390.46429 -1.3310346 -2.2512154 -0.66822972 -1.0736587 -390.46429 0 661200 -390.46429 -390.46429 0.20282698 0.20743895 0.38731953 0.013722445 -390.46429 0 661300 -390.46429 -390.46429 0.23936979 0.072443459 0.46996955 0.17569635 -390.46429 0 661400 -390.46429 -390.46429 0.069752657 0.21574106 0.11038386 -0.11686695 -390.46429 0 661500 -390.46429 -390.46429 -0.0078958211 -0.030109155 -0.00054973452 0.0069714264 -390.46429 0 661600 -390.46429 -390.46429 0.0018597322 0.010751873 -0.0017987609 -0.0033739151 -390.46429 0 661700 -390.46429 -390.46429 -0.0029882793 -0.0043276634 -0.0032449409 -0.0013922338 -390.46429 0 661800 -390.46429 -390.46429 -0.00028734939 -0.00062590843 -0.00025057015 1.4430415e-05 -390.46429 0 661900 -390.46429 -390.46429 -0.00040976394 -0.0012692201 0.00027902504 -0.00023909672 -390.46429 0 662000 -390.46429 -390.46429 1.9452606e-05 2.8610567e-05 1.7263873e-05 1.2483377e-05 -390.46429 0 662023 -390.46429 -390.46429 8.3357999e-06 -4.6183366e-06 3.3584251e-05 -3.9585144e-06 -390.46429 0 Loop time of 0.856836 on 1 procs for 1125 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462220847 -390.464293902 -390.464293902 Force two-norm initial, final = 0.444413 4.47962e-08 Force max component initial, final = 0.424269 4.04702e-08 Final line search alpha, max atom move = 1 4.04702e-08 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6759 | 0.6759 | 0.6759 | 0.0 | 78.88 Neigh | 0.073237 | 0.073237 | 0.073237 | 0.0 | 8.55 Comm | 0.027617 | 0.027617 | 0.027617 | 0.0 | 3.22 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.12 Other | | 0.0788 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14490 ave 14490 max 14490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14490 Ave neighs/atom = 124.914 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662023 -390.43099 -390.43099 128.25999 33.569871 -19.881847 371.09195 -390.43099 0 662100 -390.43331 -390.43331 -9.8980151 -27.032057 -6.6788767 4.0168881 -390.43331 0 662200 -390.4334 -390.4334 -4.0389761 -13.832511 -0.88545373 2.6010362 -390.4334 0 662300 -390.43341 -390.43341 -1.6437078 -5.4717057 -0.69438992 1.2349723 -390.43341 0 662400 -390.43342 -390.43342 -0.35753624 0.42264869 -0.45947954 -1.0357779 -390.43342 0 662500 -390.43342 -390.43342 0.79561973 0.72212808 0.94503587 0.71969523 -390.43342 0 662600 -390.43342 -390.43342 -0.11035732 0.20237189 0.85210865 -1.3855525 -390.43342 0 662700 -390.43342 -390.43342 -0.087003299 -0.15954871 -0.12877035 0.027309163 -390.43342 0 662800 -390.43342 -390.43342 0.1657773 0.04063739 0.28352777 0.17316675 -390.43342 0 662900 -390.43342 -390.43342 -0.0092290302 -0.033565741 -0.014321571 0.020200221 -390.43342 0 663000 -390.43342 -390.43342 2.8442401e-05 1.5158356e-05 2.5132008e-05 4.503684e-05 -390.43342 0 663100 -390.43342 -390.43342 4.0548603e-07 -1.1380873e-05 8.6748053e-07 1.1729851e-05 -390.43342 0 663200 -390.43342 -390.43342 1.1026951e-08 2.9459107e-07 -2.0946946e-07 -5.2040756e-08 -390.43342 0 663299 -390.43342 -390.43342 -8.0904994e-09 3.4758243e-10 -2.068781e-08 -3.9312712e-09 -390.43342 0 Loop time of 0.99591 on 1 procs for 1276 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.430990641 -390.433417461 -390.433417461 Force two-norm initial, final = 0.471379 2.71276e-11 Force max component initial, final = 0.447134 2.49378e-11 Final line search alpha, max atom move = 1 2.49378e-11 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74396 | 0.74396 | 0.74396 | 0.0 | 74.70 Neigh | 0.068022 | 0.068022 | 0.068022 | 0.0 | 6.83 Comm | 0.062521 | 0.062521 | 0.062521 | 0.0 | 6.28 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.12 Other | | 0.12 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 202 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663299 -390.40322 -390.40322 149.45044 86.083285 -8.7528471 371.02088 -390.40322 0 663300 -390.40329 -390.40329 -159.56285 -199.93891 -254.48859 -24.261032 -390.40329 0 663400 -390.40553 -390.40553 8.3395796 7.2071329 5.7807951 12.030811 -390.40553 0 663500 -390.40561 -390.40561 -11.244511 -19.382056 -9.8727513 -4.4787253 -390.40561 0 663600 -390.40563 -390.40563 0.6425607 0.47227255 0.80340577 0.65200379 -390.40563 0 663700 -390.40563 -390.40563 -1.0175519 -1.4635033 -1.4462517 -0.14290074 -390.40563 0 663800 -390.40564 -390.40564 0.12696304 0.14523244 0.1058855 0.12977118 -390.40564 0 663900 -390.40564 -390.40564 0.11736305 0.13645616 0.1539871 0.061645885 -390.40564 0 664000 -390.40564 -390.40564 -0.055045725 0.13221251 0.099022279 -0.39637196 -390.40564 0 664074 -390.40564 -390.40564 -0.0017828203 -0.00071492312 -0.0055908075 0.00095726966 -390.40564 0 Loop time of 0.66143 on 1 procs for 775 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.403216621 -390.40563545 -390.40563545 Force two-norm initial, final = 0.480162 9.10676e-06 Force max component initial, final = 0.44717 6.74171e-06 Final line search alpha, max atom move = 1 6.74171e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41576 | 0.41576 | 0.41576 | 0.0 | 62.86 Neigh | 0.15923 | 0.15923 | 0.15923 | 0.0 | 24.07 Comm | 0.024749 | 0.024749 | 0.024749 | 0.0 | 3.74 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.10 Other | | 0.06086 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 348 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664074 -390.3817 -390.3817 170.60769 150.92195 4.0210255 356.88008 -390.3817 0 664100 -390.38345 -390.38345 41.767402 30.137715 30.534674 64.629819 -390.38345 0 664200 -390.38381 -390.38381 -8.0875715 -1.1313294 -8.5033672 -14.628018 -390.38381 0 664300 -390.38383 -390.38383 -0.17548394 -0.37221376 -1.7037719 1.5495339 -390.38383 0 664400 -390.38384 -390.38384 0.029130902 -0.35095827 0.48323832 -0.044887343 -390.38384 0 664500 -390.38384 -390.38384 -0.18095363 -0.38749449 -0.042215527 -0.11315087 -390.38384 0 664600 -390.38384 -390.38384 -0.23880114 -0.21785776 -0.26903369 -0.22951198 -390.38384 0 664700 -390.38384 -390.38384 0.21244523 0.17501821 0.28088389 0.18143361 -390.38384 0 664800 -390.38384 -390.38384 -0.036788027 -0.041821789 -0.04607923 -0.022463062 -390.38384 0 664900 -390.38384 -390.38384 0.0035417706 -0.035535118 0.026776311 0.019384119 -390.38384 0 665000 -390.38384 -390.38384 0.016179744 -0.003734412 0.011859176 0.040414469 -390.38384 0 665100 -390.38384 -390.38384 -0.0028697591 -0.011547815 0.015058803 -0.012120266 -390.38384 0 665200 -390.38384 -390.38384 7.142482e-06 1.1023897e-05 1.684869e-05 -6.4451406e-06 -390.38384 0 665216 -390.38384 -390.38384 -1.7309104e-05 0.00023649098 -0.00017312522 -0.00011529308 -390.38384 0 Loop time of 0.95211 on 1 procs for 1142 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381700602 -390.383838717 -390.383838717 Force two-norm initial, final = 0.484922 3.80769e-07 Force max component initial, final = 0.430262 2.85184e-07 Final line search alpha, max atom move = 1 2.85184e-07 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73438 | 0.73438 | 0.73438 | 0.0 | 77.13 Neigh | 0.072718 | 0.072718 | 0.072718 | 0.0 | 7.64 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 3.04 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.11 Other | | 0.1147 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 216 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665216 -390.36719 -390.36719 129.93134 95.898357 -11.610992 305.50664 -390.36719 0 665300 -390.36872 -390.36872 2.9204194 2.9286175 2.6662475 3.1663934 -390.36872 0 665400 -390.36876 -390.36876 0.57190955 1.6154594 0.59387964 -0.4936104 -390.36876 0 665500 -390.36878 -390.36878 -0.44207727 0.026314791 -0.53140313 -0.82114347 -390.36878 0 665600 -390.36878 -390.36878 -0.12604654 -0.11277326 -0.21093875 -0.054427598 -390.36878 0 665700 -390.36878 -390.36878 -0.22317843 0.21113178 -0.37381947 -0.5068476 -390.36878 0 665800 -390.36878 -390.36878 -0.028624675 -0.035134207 -0.024901924 -0.025837896 -390.36878 0 665900 -390.36878 -390.36878 0.012012574 0.011515599 0.018117738 0.0064043842 -390.36878 0 665946 -390.36878 -390.36878 0.00035514473 0.00014788086 0.00041567564 0.00050187768 -390.36878 0 Loop time of 0.647763 on 1 procs for 730 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.367186898 -390.368781809 -390.368781809 Force two-norm initial, final = 0.400689 2.50862e-06 Force max component initial, final = 0.368442 6.0519e-07 Final line search alpha, max atom move = 1 6.0519e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44771 | 0.44771 | 0.44771 | 0.0 | 69.12 Neigh | 0.070388 | 0.070388 | 0.070388 | 0.0 | 10.87 Comm | 0.031181 | 0.031181 | 0.031181 | 0.0 | 4.81 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.015915 | 0.015915 | 0.015915 | 0.0 | 2.46 Other | | 0.08243 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 116 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665946 -390.35711 -390.35711 111.44931 91.205019 -14.000618 257.14352 -390.35711 0 666000 -390.35803 -390.35803 -62.595439 -37.226935 -88.401048 -62.158334 -390.35803 0 666100 -390.35809 -390.35809 -10.994883 -15.577414 -14.116591 -3.2906427 -390.35809 0 666200 -390.35811 -390.35811 4.5820217 -0.98381282 11.754361 2.9755174 -390.35811 0 666300 -390.35811 -390.35811 0.027778259 0.30746112 0.06248859 -0.28661493 -390.35811 0 666400 -390.35811 -390.35811 -0.16576642 -0.22854104 -0.24445431 -0.024303923 -390.35811 0 666500 -390.35811 -390.35811 -0.086459434 0.048666304 -0.2402985 -0.067746107 -390.35811 0 666600 -390.35811 -390.35811 0.003525958 0.00397134 0.00077050656 0.0058360275 -390.35811 0 666700 -390.35811 -390.35811 -0.0082407913 -0.014019612 -0.0031762211 -0.0075265411 -390.35811 0 666800 -390.35811 -390.35811 -1.4790942e-05 -4.0998822e-05 3.7332347e-06 -7.1072378e-06 -390.35811 0 666900 -390.35811 -390.35811 -3.7013077e-05 1.2740855e-06 -1.0033169e-05 -0.00010228015 -390.35811 0 667000 -390.35811 -390.35811 -5.5298191e-08 1.9452358e-07 -3.4547005e-07 -1.4948101e-08 -390.35811 0 667100 -390.35811 -390.35811 -1.8211497e-08 -4.2223445e-09 -2.9192125e-08 -2.1220022e-08 -390.35811 0 667200 -390.35811 -390.35811 -6.1498683e-09 -8.7861168e-09 2.0295997e-09 -1.1693088e-08 -390.35811 0 667239 -390.35811 -390.35811 -3.6231422e-09 -5.8439778e-09 -2.684891e-09 -2.3405578e-09 -390.35811 0 Loop time of 0.958984 on 1 procs for 1293 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357106762 -390.358106854 -390.358106854 Force two-norm initial, final = 0.3394 8.47137e-12 Force max component initial, final = 0.310219 7.05173e-12 Final line search alpha, max atom move = 1 7.05173e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76508 | 0.76508 | 0.76508 | 0.0 | 79.78 Neigh | 0.060509 | 0.060509 | 0.060509 | 0.0 | 6.31 Comm | 0.034028 | 0.034028 | 0.034028 | 0.0 | 3.55 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.03 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.14 Other | | 0.09776 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 166 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667239 -390.35168 -390.35168 127.39369 143.71537 -2.132724 240.59844 -390.35168 0 667300 -390.35236 -390.35236 -18.880075 -37.370626 27.703361 -46.972961 -390.35236 0 667400 -390.35244 -390.35244 -24.716331 -13.311418 -49.919042 -10.918532 -390.35244 0 667500 -390.35246 -390.35246 24.101927 21.601636 32.045277 18.658868 -390.35246 0 667600 -390.35247 -390.35247 0.69266123 1.2199584 -0.27869667 1.1367219 -390.35247 0 667700 -390.35247 -390.35247 -0.085822342 0.046766629 -0.37072228 0.06648862 -390.35247 0 667800 -390.35247 -390.35247 -0.61140865 -0.50696661 -1.1584852 -0.16877415 -390.35247 0 667900 -390.35247 -390.35247 0.084288597 0.11925781 0.095513739 0.038094238 -390.35247 0 668000 -390.35247 -390.35247 -0.0048085156 0.093346445 -0.070607686 -0.037164306 -390.35247 0 668100 -390.35247 -390.35247 0.021407473 0.026746169 0.062092578 -0.024616327 -390.35247 0 668200 -390.35247 -390.35247 0.0017360097 -0.0021794509 0.002614629 0.0047728511 -390.35247 0 668300 -390.35247 -390.35247 0.0040109533 0.0037160558 0.0038253175 0.0044914866 -390.35247 0 668331 -390.35247 -390.35247 -0.00072524554 -0.00045005454 -0.0029844741 0.0012587921 -390.35247 0 Loop time of 0.81906 on 1 procs for 1092 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351676333 -390.352472154 -390.352472154 Force two-norm initial, final = 0.344499 6.07783e-06 Force max component initial, final = 0.290326 3.60275e-06 Final line search alpha, max atom move = 1 3.60275e-06 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64266 | 0.64266 | 0.64266 | 0.0 | 78.46 Neigh | 0.064773 | 0.064773 | 0.064773 | 0.0 | 7.91 Comm | 0.029147 | 0.029147 | 0.029147 | 0.0 | 3.56 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.14 Other | | 0.08112 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668331 -390.35112 -390.35112 60.440498 118.97687 -11.157349 73.501976 -390.35112 0 668400 -390.35125 -390.35125 -10.847841 -8.1584025 -17.114171 -7.2709492 -390.35125 0 668500 -390.35125 -390.35125 -4.3192259 -3.8720245 -5.3965243 -3.6891288 -390.35125 0 668600 -390.35126 -390.35126 -0.49312472 -1.0597042 0.69419315 -1.1138631 -390.35126 0 668700 -390.35126 -390.35126 1.8393232 0.52619979 4.7643871 0.22738273 -390.35126 0 668800 -390.35126 -390.35126 0.037230497 0.1016213 0.048053789 -0.037983601 -390.35126 0 668900 -390.35126 -390.35126 -0.98986915 -1.4662194 -1.3496171 -0.153771 -390.35126 0 668969 -390.35126 -390.35126 0.016076509 0.017121928 0.01951055 0.01159705 -390.35126 0 Loop time of 0.471495 on 1 procs for 638 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351119668 -390.351257627 -390.351257627 Force two-norm initial, final = 0.172702 3.83133e-05 Force max component initial, final = 0.143609 2.35536e-05 Final line search alpha, max atom move = 1 2.35536e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38478 | 0.38478 | 0.38478 | 0.0 | 81.61 Neigh | 0.020177 | 0.020177 | 0.020177 | 0.0 | 4.28 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 3.42 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.13 Other | | 0.0497 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668969 -390.35058 -390.35058 2.2087267 5.7859347 -11.534946 12.375191 -390.35058 0 669000 -390.35059 -390.35059 -1.7408113 -3.4504965 1.4265044 -3.1984417 -390.35059 0 669100 -390.35059 -390.35059 0.027289945 0.00030712605 0.084301455 -0.0027387462 -390.35059 0 669200 -390.35059 -390.35059 -0.0030330337 -0.299459 -0.10816209 0.39852198 -390.35059 0 669252 -390.35059 -390.35059 -0.069851482 -0.023121467 -0.040739895 -0.14569308 -390.35059 0 Loop time of 0.235046 on 1 procs for 283 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35058141 -390.350588009 -390.350588009 Force two-norm initial, final = 0.0231064 0.000185264 Force max component initial, final = 0.0149388 0.000175874 Final line search alpha, max atom move = 1 0.000175874 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20065 | 0.20065 | 0.20065 | 0.0 | 85.37 Neigh | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.69 Comm | 0.0074146 | 0.0074146 | 0.0074146 | 0.0 | 3.15 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.14 Other | | 0.02497 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669252 -390.34941 -390.34941 -13.293615 8.6482826 -11.434743 -37.094384 -390.34941 0 669300 -390.34944 -390.34944 -3.8185344 -8.7202111 6.2618862 -8.9972784 -390.34944 0 669400 -390.34944 -390.34944 0.23654121 0.69482274 -0.64394319 0.65874409 -390.34944 0 669500 -390.34944 -390.34944 -1.0756665 -0.9374852 -0.95963117 -1.3298832 -390.34944 0 669600 -390.34944 -390.34944 -0.62357868 0.0065246426 -2.0038924 0.12663171 -390.34944 0 669700 -390.34944 -390.34944 -0.021965739 -0.012251773 -0.050786478 -0.0028589671 -390.34944 0 669800 -390.34944 -390.34944 -0.033232202 -0.034755339 -0.065197763 0.00025649482 -390.34944 0 669900 -390.34944 -390.34944 0.0017552815 0.00037654249 0.0064558606 -0.0015665587 -390.34944 0 669965 -390.34944 -390.34944 0.00054915463 0.0018755435 0.0010311051 -0.0012591847 -390.34944 0 Loop time of 0.561901 on 1 procs for 713 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.34940696 -390.34943743 -390.34943743 Force two-norm initial, final = 0.0498995 3.14368e-06 Force max component initial, final = 0.044779 2.26397e-06 Final line search alpha, max atom move = 1 2.26397e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47568 | 0.47568 | 0.47568 | 0.0 | 84.66 Neigh | 0.01234 | 0.01234 | 0.01234 | 0.0 | 2.20 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 3.09 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.13 Other | | 0.05565 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669965 -390.34978 -390.34978 -89.932466 -145.71699 -12.164281 -111.91613 -390.34978 0 670000 -390.35001 -390.35001 -5.7951507 2.0795651 -16.265216 -3.1998015 -390.35001 0 670100 -390.35003 -390.35003 5.7969668 8.3512177 2.1348619 6.9048207 -390.35003 0 670200 -390.35004 -390.35004 -0.5733383 -1.0168591 0.19296307 -0.89611884 -390.35004 0 670300 -390.35004 -390.35004 -2.3974747 -1.2645448 -4.8107922 -1.1170873 -390.35004 0 670400 -390.35004 -390.35004 0.1588229 0.17588281 -0.59508447 0.89567037 -390.35004 0 670500 -390.35004 -390.35004 -0.27173896 -0.12697516 -0.48896621 -0.19927551 -390.35004 0 670600 -390.35004 -390.35004 0.23126491 0.99313456 0.51209239 -0.81143223 -390.35004 0 670672 -390.35004 -390.35004 -0.0066159081 -0.0072740874 -0.0093448933 -0.0032287436 -390.35004 0 Loop time of 0.666775 on 1 procs for 707 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349778911 -390.350041296 -390.350041296 Force two-norm initial, final = 0.22662 1.90002e-05 Force max component initial, final = 0.1759 1.1278e-05 Final line search alpha, max atom move = 1 1.1278e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52261 | 0.52261 | 0.52261 | 0.0 | 78.38 Neigh | 0.034866 | 0.034866 | 0.034866 | 0.0 | 5.23 Comm | 0.016671 | 0.016671 | 0.016671 | 0.0 | 2.50 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.10 Other | | 0.09181 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670672 -390.35436 -390.35436 -82.775081 -107.75622 -7.3268524 -133.24217 -390.35436 0 670700 -390.35472 -390.35472 22.877333 31.038141 14.650938 22.94292 -390.35472 0 670800 -390.35479 -390.35479 4.229991 2.7465762 6.4945589 3.4488378 -390.35479 0 670900 -390.35479 -390.35479 1.1954852 -2.1275492 6.6359687 -0.92196402 -390.35479 0 671000 -390.3548 -390.3548 1.4111704 1.8821824 0.87003723 1.4812916 -390.3548 0 671100 -390.3548 -390.3548 0.57567266 0.48636657 0.61921019 0.62144122 -390.3548 0 671200 -390.3548 -390.3548 0.36318348 0.3194246 0.37395331 0.39617253 -390.3548 0 671300 -390.3548 -390.3548 -0.11039884 0.033075163 -0.3862868 0.022015126 -390.3548 0 671400 -390.3548 -390.3548 -0.064458801 -0.058292486 -0.088296752 -0.046787164 -390.3548 0 671431 -390.3548 -390.3548 0.0033065235 -0.00384809 0.017361672 -0.0035940113 -390.3548 0 Loop time of 0.484699 on 1 procs for 759 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354355178 -390.354796085 -390.354796085 Force two-norm initial, final = 0.214883 2.70767e-05 Force max component initial, final = 0.160814 2.09494e-05 Final line search alpha, max atom move = 1 2.09494e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40517 | 0.40517 | 0.40517 | 0.0 | 83.59 Neigh | 0.014469 | 0.014469 | 0.014469 | 0.0 | 2.99 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 3.28 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.14 Other | | 0.0483 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671431 -390.36231 -390.36231 -75.382683 -69.513335 -2.30156 -154.33315 -390.36231 0 671500 -390.36286 -390.36286 -21.155969 -26.421639 -17.780624 -19.265644 -390.36286 0 671600 -390.36287 -390.36287 2.3348537 0.36942901 2.6390999 3.996032 -390.36287 0 671700 -390.36287 -390.36287 -0.23474399 1.8264418 -2.9740603 0.44338645 -390.36287 0 671800 -390.36287 -390.36287 0.039406913 0.8694675 -0.76575751 0.014510751 -390.36287 0 671900 -390.36287 -390.36287 -0.031960162 0.00071901957 -0.024919856 -0.07167965 -390.36287 0 672000 -390.36287 -390.36287 -0.008628049 -0.0083695717 0.013058514 -0.030573089 -390.36287 0 672100 -390.36287 -390.36287 0.0088800686 0.010236631 0.01066319 0.0057403858 -390.36287 0 672200 -390.36287 -390.36287 0.0036937998 0.024221866 0.029912007 -0.043052473 -390.36287 0 672300 -390.36287 -390.36287 -0.00049382914 -0.00068329174 -0.00020449188 -0.0005937038 -390.36287 0 672400 -390.36287 -390.36287 -4.3616552e-06 -2.3025555e-05 -2.2528901e-05 3.246949e-05 -390.36287 0 672500 -390.36287 -390.36287 1.2315437e-08 5.3374211e-09 2.1090062e-08 1.051883e-08 -390.36287 0 672600 -390.36287 -390.36287 2.7562619e-08 2.0681818e-08 6.1308061e-08 6.9797843e-10 -390.36287 0 672700 -390.36287 -390.36287 3.4331994e-08 1.9857542e-08 6.7121488e-08 1.6016951e-08 -390.36287 0 672800 -390.36287 -390.36287 -5.3496471e-09 -6.6276874e-09 -2.3981708e-09 -7.023083e-09 -390.36287 0 672868 -390.36287 -390.36287 3.2107518e-10 5.5765295e-10 -2.216223e-09 2.6217956e-09 -390.36287 0 Loop time of 0.891351 on 1 procs for 1437 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362307786 -390.362873087 -390.362873087 Force two-norm initial, final = 0.216049 4.2694e-12 Force max component initial, final = 0.186236 3.16385e-12 Final line search alpha, max atom move = 1 3.16385e-12 Iterations, force evaluations = 1437 2874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75441 | 0.75441 | 0.75441 | 0.0 | 84.64 Neigh | 0.012843 | 0.012843 | 0.012843 | 0.0 | 1.44 Comm | 0.029395 | 0.029395 | 0.029395 | 0.0 | 3.30 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.03 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.15 Other | | 0.09317 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672868 -390.37302 -390.37302 -102.88969 -96.745401 -16.307669 -195.616 -390.37302 0 672900 -390.37389 -390.37389 -10.428237 -13.329982 -12.628675 -5.3260532 -390.37389 0 673000 -390.37397 -390.37397 -4.8141846 -8.3114124 0.029914305 -6.1610557 -390.37397 0 673100 -390.37399 -390.37399 2.2777839 7.7463221 0.3953869 -1.3083572 -390.37399 0 673200 -390.37399 -390.37399 0.61234699 0.59211618 0.91397398 0.33095081 -390.37399 0 673300 -390.37399 -390.37399 0.1215334 0.48967369 0.070787794 -0.19586127 -390.37399 0 673400 -390.37399 -390.37399 -0.016533998 0.02251684 -0.036656382 -0.035462452 -390.37399 0 673500 -390.37399 -390.37399 0.021016301 -0.0017648501 0.061237333 0.0035764192 -390.37399 0 673504 -390.37399 -390.37399 0.00066315416 -0.0029571461 0.025928069 -0.020981461 -390.37399 0 Loop time of 0.440514 on 1 procs for 636 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373015882 -390.373992789 -390.373992789 Force two-norm initial, final = 0.278942 5.27066e-05 Force max component initial, final = 0.236024 3.12744e-05 Final line search alpha, max atom move = 1 3.12744e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34938 | 0.34938 | 0.34938 | 0.0 | 79.31 Neigh | 0.036509 | 0.036509 | 0.036509 | 0.0 | 8.29 Comm | 0.014898 | 0.014898 | 0.014898 | 0.0 | 3.38 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.12 Other | | 0.03906 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673504 -390.38957 -390.38957 -115.62421 -121.34208 -18.103516 -207.42702 -390.38957 0 673600 -390.39085 -390.39085 14.658697 33.035049 8.4158298 2.5252138 -390.39085 0 673700 -390.39088 -390.39088 13.784248 10.040122 13.222499 18.090123 -390.39088 0 673800 -390.39089 -390.39089 -2.9586006 -3.212161 -2.9376961 -2.7259446 -390.39089 0 673900 -390.39089 -390.39089 0.194458 -0.011351998 0.30288024 0.29184576 -390.39089 0 674000 -390.39089 -390.39089 1.297456 3.8849045 0.26244666 -0.254983 -390.39089 0 674100 -390.39089 -390.39089 -0.19745048 -0.43543883 0.12559257 -0.28250518 -390.39089 0 674200 -390.39089 -390.39089 0.010685703 0.016565375 0.0020630062 0.013428727 -390.39089 0 674300 -390.39089 -390.39089 -0.013742573 -0.04156646 -0.0073939063 0.0077326488 -390.39089 0 674400 -390.39089 -390.39089 0.00052603436 0.00035495916 0.00089880412 0.00032433979 -390.39089 0 674500 -390.39089 -390.39089 5.516294e-06 -6.6393055e-05 -0.00010430487 0.00018724681 -390.39089 0 674600 -390.39089 -390.39089 -2.4528986e-05 4.6400623e-05 -3.6092959e-05 -8.3894622e-05 -390.39089 0 674700 -390.39089 -390.39089 -8.7869853e-08 2.4236461e-07 -1.4601174e-06 9.5414327e-07 -390.39089 0 674800 -390.39089 -390.39089 -6.8214727e-09 7.0362447e-09 -1.8626693e-07 1.5876627e-07 -390.39089 0 674900 -390.39089 -390.39089 1.9516051e-08 -1.3931891e-08 5.3305552e-08 1.9174491e-08 -390.39089 0 674934 -390.39089 -390.39089 1.3194955e-08 1.4605345e-08 1.0924776e-08 1.4054746e-08 -390.39089 0 Loop time of 0.951036 on 1 procs for 1430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389571189 -390.390890798 -390.390890798 Force two-norm initial, final = 0.308148 2.80895e-11 Force max component initial, final = 0.250219 1.76152e-11 Final line search alpha, max atom move = 1 1.76152e-11 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77196 | 0.77196 | 0.77196 | 0.0 | 81.17 Neigh | 0.047844 | 0.047844 | 0.047844 | 0.0 | 5.03 Comm | 0.03302 | 0.03302 | 0.03302 | 0.0 | 3.47 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.14 Other | | 0.09661 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 142 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674934 -390.41102 -390.41102 -89.978299 -61.692509 -9.8137694 -198.42862 -390.41102 0 675000 -390.41223 -390.41223 -4.5881946 -0.78576608 -6.3061691 -6.6726485 -390.41223 0 675100 -390.41227 -390.41227 1.4688769 2.4325148 1.394634 0.57948192 -390.41227 0 675200 -390.41227 -390.41227 -1.4348025 -1.3948338 -0.92715375 -1.98242 -390.41227 0 675300 -390.41227 -390.41227 0.28221619 0.5807025 -0.0062787621 0.27222483 -390.41227 0 675400 -390.41227 -390.41227 0.044965228 0.10523264 0.043940674 -0.01427763 -390.41227 0 675500 -390.41227 -390.41227 -0.089751849 -0.12077147 -0.0080212744 -0.1404628 -390.41227 0 675600 -390.41227 -390.41227 0.049639687 -0.095002454 0.13069579 0.11322573 -390.41227 0 675700 -390.41227 -390.41227 -0.018140008 -0.040700232 -0.0040430219 -0.0096767702 -390.41227 0 675800 -390.41227 -390.41227 -0.050489598 0.021984685 -0.032734662 -0.14071882 -390.41227 0 675900 -390.41227 -390.41227 0.0021714334 0.0068075122 -0.0016621385 0.0013689266 -390.41227 0 675940 -390.41227 -390.41227 0.0072593536 0.0016441854 0.010583274 0.0095506018 -390.41227 0 Loop time of 0.684433 on 1 procs for 1006 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41102074 -390.412271858 -390.412271858 Force two-norm initial, final = 0.272444 2.39222e-05 Force max component initial, final = 0.2393 1.27592e-05 Final line search alpha, max atom move = 1 1.27592e-05 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55019 | 0.55019 | 0.55019 | 0.0 | 80.39 Neigh | 0.040422 | 0.040422 | 0.040422 | 0.0 | 5.91 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 3.54 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.13 Other | | 0.06848 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675940 -390.4347 -390.4347 -81.125235 -21.858097 2.2936689 -223.81128 -390.4347 0 676000 -390.43635 -390.43635 -1.6931039 15.568204 -9.2243385 -11.423177 -390.43635 0 676100 -390.43647 -390.43647 1.444204 1.216302 2.2587461 0.85756387 -390.43647 0 676200 -390.43649 -390.43649 1.773738 4.1994612 1.0742693 0.047483615 -390.43649 0 676300 -390.43649 -390.43649 -0.9674313 -1.5917105 0.2527911 -1.5633745 -390.43649 0 676400 -390.43649 -390.43649 0.075360914 0.080943049 0.029164528 0.11597516 -390.43649 0 676500 -390.43649 -390.43649 0.097422032 -0.12948734 0.27892752 0.14282592 -390.43649 0 676600 -390.43649 -390.43649 -0.00638866 0.0063407423 -0.0039618103 -0.021544912 -390.43649 0 676700 -390.43649 -390.43649 0.25373305 0.24882279 0.16840193 0.34397443 -390.43649 0 676753 -390.43649 -390.43649 0.028971431 0.028182384 0.0031783741 0.055553534 -390.43649 0 Loop time of 0.625697 on 1 procs for 813 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434698267 -390.436494295 -390.436494295 Force two-norm initial, final = 0.290224 9.62568e-05 Force max component initial, final = 0.269867 6.69989e-05 Final line search alpha, max atom move = 1 6.69989e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48009 | 0.48009 | 0.48009 | 0.0 | 76.73 Neigh | 0.052076 | 0.052076 | 0.052076 | 0.0 | 8.32 Comm | 0.036913 | 0.036913 | 0.036913 | 0.0 | 5.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.12 Other | | 0.05572 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 149 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676753 -390.46243 -390.46243 -91.279305 1.7072402 11.990058 -287.53521 -390.46243 0 676800 -390.46395 -390.46395 -9.6236614 -12.929247 -12.318186 -3.6235517 -390.46395 0 676900 -390.46411 -390.46411 -1.8384391 -7.4828837 -2.9589514 4.9265178 -390.46411 0 677000 -390.46412 -390.46412 0.53183712 0.46553503 0.16963443 0.9603419 -390.46412 0 677100 -390.46412 -390.46412 0.016263876 0.089850615 0.001980688 -0.043039676 -390.46412 0 677200 -390.46412 -390.46412 -0.011698129 -0.33164195 0.18697181 0.10957575 -390.46412 0 677300 -390.46412 -390.46412 0.052961843 -0.051751056 0.10599236 0.10464422 -390.46412 0 677400 -390.46412 -390.46412 0.021613568 0.024063681 0.025541342 0.015235681 -390.46412 0 677447 -390.46412 -390.46412 -0.024481168 -0.030539234 -0.032934797 -0.0099694739 -390.46412 0 Loop time of 0.583008 on 1 procs for 694 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462432625 -390.464119767 -390.464119767 Force two-norm initial, final = 0.360982 7.10544e-05 Force max component initial, final = 0.346586 3.96799e-05 Final line search alpha, max atom move = 1 3.96799e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40146 | 0.40146 | 0.40146 | 0.0 | 68.86 Neigh | 0.10279 | 0.10279 | 0.10279 | 0.0 | 17.63 Comm | 0.030824 | 0.030824 | 0.030824 | 0.0 | 5.29 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.11 Other | | 0.04717 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677447 -390.48917 -390.48917 -71.652807 31.160688 27.980047 -274.09916 -390.48917 0 677500 -390.49025 -390.49025 -8.4243631 2.337273 -15.409575 -12.200788 -390.49025 0 677600 -390.49031 -390.49031 -5.856628 -5.6002669 -7.6741437 -4.2954735 -390.49031 0 677700 -390.49032 -390.49032 1.2729057 1.6950868 0.30671578 1.8169145 -390.49032 0 677800 -390.49032 -390.49032 0.11793713 0.043169475 0.11951513 0.19112677 -390.49032 0 677900 -390.49032 -390.49032 -0.039191124 -0.0038516062 -0.018835571 -0.094886195 -390.49032 0 678000 -390.49032 -390.49032 0.0057053241 0.011360977 -0.011730567 0.017485563 -390.49032 0 678100 -390.49032 -390.49032 0.0024651217 0.00010028675 0.0041580353 0.003137043 -390.49032 0 678200 -390.49032 -390.49032 2.4307704e-06 -5.0798297e-05 1.2416208e-05 4.56744e-05 -390.49032 0 678300 -390.49032 -390.49032 3.5102866e-06 -7.2721885e-06 8.2134981e-07 1.6981699e-05 -390.49032 0 678400 -390.49032 -390.49032 3.3936193e-07 1.1146089e-07 1.0777919e-06 -1.71167e-07 -390.49032 0 678500 -390.49032 -390.49032 -2.608376e-07 -2.8910609e-08 -5.1723943e-07 -2.3636277e-07 -390.49032 0 678600 -390.49032 -390.49032 -3.5940055e-08 -5.0414239e-08 -3.2135969e-08 -2.5269958e-08 -390.49032 0 678691 -390.49032 -390.49032 -5.830287e-09 -1.8640198e-09 1.0131474e-09 -1.6639989e-08 -390.49032 0 Loop time of 1.08939 on 1 procs for 1244 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489169267 -390.490317565 -390.490317565 Force two-norm initial, final = 0.343751 2.07042e-11 Force max component initial, final = 0.330302 2.00586e-11 Final line search alpha, max atom move = 1 2.00586e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93926 | 0.93926 | 0.93926 | 0.0 | 86.22 Neigh | 0.029497 | 0.029497 | 0.029497 | 0.0 | 2.71 Comm | 0.028335 | 0.028335 | 0.028335 | 0.0 | 2.60 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.11 Other | | 0.09087 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678691 -390.50847 -390.50847 -56.467673 25.264057 20.449078 -215.11615 -390.50847 0 678700 -390.50876 -390.50876 -7.4179621 -1.9832331 -19.199141 -1.0715122 -390.50876 0 678800 -390.50893 -390.50893 -5.7604551 -6.7885039 -0.77821007 -9.7146512 -390.50893 0 678900 -390.50895 -390.50895 -1.5250552 -2.1852428 0.59123797 -2.9811607 -390.50895 0 679000 -390.50896 -390.50896 0.28831095 -0.44404266 0.39533316 0.91364235 -390.50896 0 679100 -390.50896 -390.50896 0.27429033 0.41277445 -0.015703021 0.42579957 -390.50896 0 679200 -390.50896 -390.50896 -0.16176804 -0.25982852 -0.18927162 -0.036203976 -390.50896 0 679300 -390.50896 -390.50896 0.0098146656 0.0082546359 0.0070525326 0.014136828 -390.50896 0 679375 -390.50896 -390.50896 9.3524823e-05 -0.00069991774 -0.014368209 0.015348702 -390.50896 0 Loop time of 1.01116 on 1 procs for 684 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508470908 -390.50895611 -390.50895611 Force two-norm initial, final = 0.266364 3.93689e-05 Force max component initial, final = 0.25918 1.84973e-05 Final line search alpha, max atom move = 1 1.84973e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7158 | 0.7158 | 0.7158 | 0.0 | 70.79 Neigh | 0.14202 | 0.14202 | 0.14202 | 0.0 | 14.05 Comm | 0.062736 | 0.062736 | 0.062736 | 0.0 | 6.20 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.07 Other | | 0.08977 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 174 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679375 -390.51408 -390.51408 -21.313829 -1.3587926 -7.2692551 -55.31344 -390.51408 0 679400 -390.51409 -390.51409 -7.0665212 -9.5554982 -3.9515567 -7.6925086 -390.51409 0 679500 -390.51409 -390.51409 5.2105283 5.3054541 5.4925826 4.8335481 -390.51409 0 679600 -390.51409 -390.51409 0.32388379 0.21661169 0.2396402 0.51539947 -390.51409 0 679700 -390.51409 -390.51409 -0.13036017 -0.14586017 -0.15805118 -0.087169158 -390.51409 0 679792 -390.51409 -390.51409 0.00041678122 0.030170764 -0.041139136 0.012218716 -390.51409 0 Loop time of 0.363807 on 1 procs for 417 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514076138 -390.514094823 -390.514094823 Force two-norm initial, final = 0.067693 6.58224e-05 Force max component initial, final = 0.0666358 4.95577e-05 Final line search alpha, max atom move = 1 4.95577e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29391 | 0.29391 | 0.29391 | 0.0 | 80.79 Neigh | 0.0093286 | 0.0093286 | 0.0093286 | 0.0 | 2.56 Comm | 0.0094247 | 0.0094247 | 0.0094247 | 0.0 | 2.59 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.12 Other | | 0.05065 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679792 -390.50368 -390.50368 56.330308 16.468284 10.181288 142.34135 -390.50368 0 679800 -390.50393 -390.50393 33.213291 36.02766 33.842048 29.770164 -390.50393 0 679900 -390.50416 -390.50416 -0.90042989 -3.0287934 0.70046694 -0.37296321 -390.50416 0 680000 -390.50417 -390.50417 0.069026661 0.13138589 0.054283804 0.021410286 -390.50417 0 680100 -390.50417 -390.50417 0.37368317 0.16942499 0.52696078 0.42466374 -390.50417 0 680200 -390.50417 -390.50417 0.017984177 0.045446528 0.023599371 -0.015093368 -390.50417 0 680300 -390.50417 -390.50417 -0.012603941 -0.0034497456 -0.021226422 -0.013135656 -390.50417 0 680400 -390.50417 -390.50417 -0.016763704 0.00084250497 -0.015081892 -0.036051726 -390.50417 0 680500 -390.50417 -390.50417 -0.0016935384 0.0089542549 -0.01252664 -0.0015082301 -390.50417 0 680600 -390.50417 -390.50417 -0.0018130085 -0.00047425472 -0.0037944048 -0.0011703659 -390.50417 0 680700 -390.50417 -390.50417 -0.0011234772 -0.00081543872 -0.00062038551 -0.0019346075 -390.50417 0 680800 -390.50417 -390.50417 -0.0033032427 -0.0059960649 -0.00081553769 -0.0030981254 -390.50417 0 680900 -390.50417 -390.50417 0.00024310751 0.00073039853 -0.00012590335 0.00012482735 -390.50417 0 681000 -390.50417 -390.50417 9.0117898e-06 1.9097598e-05 3.5265475e-06 4.4112244e-06 -390.50417 0 681100 -390.50417 -390.50417 1.2985335e-08 -4.1783938e-08 5.8688635e-08 2.2051309e-08 -390.50417 0 681149 -390.50417 -390.50417 7.9496815e-09 1.134316e-09 3.8236882e-09 1.889104e-08 -390.50417 0 Loop time of 0.948921 on 1 procs for 1357 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503679531 -390.504167417 -390.504167417 Force two-norm initial, final = 0.185248 2.49035e-11 Force max component initial, final = 0.171472 2.27552e-11 Final line search alpha, max atom move = 1 2.27552e-11 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79998 | 0.79998 | 0.79998 | 0.0 | 84.30 Neigh | 0.028257 | 0.028257 | 0.028257 | 0.0 | 2.98 Comm | 0.029852 | 0.029852 | 0.029852 | 0.0 | 3.15 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.13 Other | | 0.08934 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681149 -390.48019 -390.48019 111.77895 26.664776 27.38279 281.28929 -390.48019 0 681200 -390.48176 -390.48176 -7.7969594 -7.440594 -4.6882683 -11.262016 -390.48176 0 681300 -390.48182 -390.48182 -3.0170512 -2.7604275 -6.2026899 -0.088036198 -390.48182 0 681400 -390.48183 -390.48183 0.18153352 0.1073888 0.18489943 0.25231232 -390.48183 0 681500 -390.48183 -390.48183 0.017013391 0.0489923 -0.14939864 0.15144651 -390.48183 0 681600 -390.48183 -390.48183 -0.11533783 -0.44467128 0.62532825 -0.52667045 -390.48183 0 681627 -390.48183 -390.48183 0.012524179 0.030087564 0.023845336 -0.016360363 -390.48183 0 Loop time of 0.448314 on 1 procs for 478 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480189162 -390.481829691 -390.481829691 Force two-norm initial, final = 0.361844 6.03243e-05 Force max component initial, final = 0.338893 3.62618e-05 Final line search alpha, max atom move = 1 3.62618e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31649 | 0.31649 | 0.31649 | 0.0 | 70.59 Neigh | 0.074542 | 0.074542 | 0.074542 | 0.0 | 16.63 Comm | 0.012151 | 0.012151 | 0.012151 | 0.0 | 2.71 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.10 Other | | 0.0446 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681627 -390.44932 -390.44932 134.83155 35.287281 31.144263 338.06311 -390.44932 0 681700 -390.45183 -390.45183 0.094913472 10.859795 1.2182262 -11.793281 -390.45183 0 681800 -390.45188 -390.45188 -10.159501 -7.5063353 -13.28122 -9.6909488 -390.45188 0 681900 -390.45189 -390.45189 0.30222584 0.56115849 -0.26392847 0.6094475 -390.45189 0 682000 -390.45189 -390.45189 -0.59479006 -0.54974227 -0.56442306 -0.67020484 -390.45189 0 682100 -390.45189 -390.45189 0.029531306 0.027191963 0.17864357 -0.11724161 -390.45189 0 682200 -390.45189 -390.45189 -0.073818523 0.069432759 0.033143931 -0.32403226 -390.45189 0 682300 -390.45189 -390.45189 0.015190561 0.027687255 -0.004534661 0.02241909 -390.45189 0 682387 -390.45189 -390.45189 0.0017464319 0.0026821785 0.00018134958 0.0023757677 -390.45189 0 Loop time of 0.53372 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449320694 -390.451890547 -390.451890547 Force two-norm initial, final = 0.437734 6.2275e-06 Force max component initial, final = 0.40738 3.23364e-06 Final line search alpha, max atom move = 1 3.23364e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41303 | 0.41303 | 0.41303 | 0.0 | 77.39 Neigh | 0.045632 | 0.045632 | 0.045632 | 0.0 | 8.55 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 3.68 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.14 Other | | 0.05454 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682387 -390.41617 -390.41617 156.46617 53.367029 36.212664 379.81883 -390.41617 0 682400 -390.41826 -390.41826 -56.057989 -59.171573 -50.208059 -58.794336 -390.41826 0 682500 -390.41919 -390.41919 -5.5790517 5.7705683 -7.0634135 -15.44431 -390.41919 0 682600 -390.41927 -390.41927 2.5741509 2.9855114 2.5220193 2.214922 -390.41927 0 682700 -390.41929 -390.41929 6.5220179 4.0145672 11.966163 3.5853234 -390.41929 0 682800 -390.41929 -390.41929 -0.57652257 -0.71470219 -0.059728245 -0.95513727 -390.41929 0 682900 -390.41929 -390.41929 0.030214061 -0.050532857 0.03476258 0.10641246 -390.41929 0 683000 -390.41929 -390.41929 -0.035439032 -0.0090935892 -0.078653937 -0.018569571 -390.41929 0 683100 -390.41929 -390.41929 0.037093592 0.30021384 -0.2452308 0.056297738 -390.41929 0 683200 -390.41929 -390.41929 0.000713512 0.0015433617 0.0010560455 -0.00045887125 -390.41929 0 683300 -390.41929 -390.41929 0.0021548141 0.0056785395 0.0022485939 -0.0014626911 -390.41929 0 683374 -390.41929 -390.41929 0.00029280859 0.00091726943 0.00041269706 -0.00045154072 -390.41929 0 Loop time of 0.883793 on 1 procs for 987 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416174134 -390.419291442 -390.419291442 Force two-norm initial, final = 0.493096 1.81262e-06 Force max component initial, final = 0.457822 1.10613e-06 Final line search alpha, max atom move = 1 1.10613e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67977 | 0.67977 | 0.67977 | 0.0 | 76.92 Neigh | 0.1056 | 0.1056 | 0.1056 | 0.0 | 11.95 Comm | 0.028898 | 0.028898 | 0.028898 | 0.0 | 3.27 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.11 Other | | 0.06839 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 323 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683374 -390.3856 -390.3856 135.67884 40.517908 -14.082172 380.60078 -390.3856 0 683400 -390.388 -390.388 161.30533 271.69933 31.858978 180.35769 -390.388 0 683500 -390.38846 -390.38846 -11.777529 -12.960997 -11.532111 -10.839479 -390.38846 0 683600 -390.38854 -390.38854 -7.8765692 -16.933402 -5.2840177 -1.4122882 -390.38854 0 683700 -390.38855 -390.38855 3.1404837 5.2943451 2.4765249 1.650581 -390.38855 0 683800 -390.38855 -390.38855 0.22589334 0.16455949 0.021115587 0.49200495 -390.38855 0 683900 -390.38855 -390.38855 0.27095293 0.16796857 0.14429728 0.50059295 -390.38855 0 684000 -390.38855 -390.38855 0.12070281 0.32191472 -0.085492707 0.12568641 -390.38855 0 684100 -390.38855 -390.38855 0.017344053 0.024256154 0.048630961 -0.020854955 -390.38855 0 684200 -390.38855 -390.38855 -0.0010344168 -0.0013522102 -0.0010007918 -0.00075024848 -390.38855 0 684300 -390.38855 -390.38855 -0.0013071905 -0.00057552171 -0.0015353805 -0.0018106694 -390.38855 0 684400 -390.38855 -390.38855 -1.1545861e-05 -8.8017317e-06 -2.3706725e-05 -2.1291268e-06 -390.38855 0 684413 -390.38855 -390.38855 4.639203e-06 -1.6128499e-06 2.375566e-06 1.3154893e-05 -390.38855 0 Loop time of 0.703798 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.385604551 -390.388547424 -390.388547424 Force two-norm initial, final = 0.487725 1.85297e-08 Force max component initial, final = 0.458913 1.58582e-08 Final line search alpha, max atom move = 1 1.58582e-08 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54379 | 0.54379 | 0.54379 | 0.0 | 77.27 Neigh | 0.063595 | 0.063595 | 0.063595 | 0.0 | 9.04 Comm | 0.025922 | 0.025922 | 0.025922 | 0.0 | 3.68 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.14 Other | | 0.0693 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 185 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684413 -390.37636 -390.37636 137.42924 78.308325 68.08731 265.89208 -390.37636 0 684500 -390.37732 -390.37732 -15.677968 25.074335 -37.26028 -34.847959 -390.37732 0 684600 -390.37744 -390.37744 -7.5620827 -3.3861322 -8.9295332 -10.370583 -390.37744 0 684700 -390.37745 -390.37745 -5.4550307 -5.2972536 -5.7716159 -5.2962227 -390.37745 0 684800 -390.37745 -390.37745 0.2102082 -0.17639149 0.2909821 0.51603398 -390.37745 0 684900 -390.37745 -390.37745 0.076002487 -0.33757754 0.10630939 0.45927561 -390.37745 0 685000 -390.37745 -390.37745 -0.18951286 0.17858095 -1.4096322 0.66251268 -390.37745 0 685100 -390.37745 -390.37745 -1.3037059 -1.7361809 -0.86894767 -1.3059891 -390.37745 0 685200 -390.37745 -390.37745 0.13515023 -0.33799239 0.59259242 0.15085065 -390.37745 0 685300 -390.37745 -390.37745 -0.02040969 0.0003365853 -0.041524341 -0.020041315 -390.37745 0 685400 -390.37745 -390.37745 -0.0043994857 -0.0022471806 -0.0013802452 -0.0095710313 -390.37745 0 685465 -390.37745 -390.37745 0.001893955 0.0014948744 0.00015810948 0.0040288811 -390.37745 0 Loop time of 0.896493 on 1 procs for 1052 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.376361241 -390.377454591 -390.377454591 Force two-norm initial, final = 0.354438 5.3119e-06 Force max component initial, final = 0.320719 4.85923e-06 Final line search alpha, max atom move = 1 4.85923e-06 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70547 | 0.70547 | 0.70547 | 0.0 | 78.69 Neigh | 0.057367 | 0.057367 | 0.057367 | 0.0 | 6.40 Comm | 0.02674 | 0.02674 | 0.02674 | 0.0 | 2.98 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.11 Other | | 0.1057 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 178 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685465 -390.35216 -390.35216 165.29398 106.21191 3.7743855 385.89565 -390.35216 0 685500 -390.35441 -390.35441 -41.758147 -110.25701 -53.261777 38.244346 -390.35441 0 685600 -390.35475 -390.35475 44.568188 34.486937 73.469304 25.748322 -390.35475 0 685700 -390.35479 -390.35479 -4.9714662 15.145951 -14.401848 -15.658502 -390.35479 0 685800 -390.35483 -390.35483 -5.0861682 -9.7364589 -8.4595511 2.9375054 -390.35483 0 685900 -390.35483 -390.35483 -0.6002506 -0.56919015 -0.89391353 -0.33764812 -390.35483 0 686000 -390.35483 -390.35483 1.3463915 -0.066346867 2.0000634 2.1054578 -390.35483 0 686100 -390.35483 -390.35483 0.081093058 0.075359828 -0.10037774 0.26829709 -390.35483 0 686200 -390.35483 -390.35483 0.0048274866 -0.0031969281 0.022259636 -0.0045802477 -390.35483 0 686284 -390.35483 -390.35483 -0.089465989 -0.11254987 -0.051613938 -0.10423416 -390.35483 0 Loop time of 0.645737 on 1 procs for 819 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352156851 -390.354830363 -390.354830363 Force two-norm initial, final = 0.504594 0.000196282 Force max component initial, final = 0.465619 0.000135846 Final line search alpha, max atom move = 1 0.000135846 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48277 | 0.48277 | 0.48277 | 0.0 | 74.76 Neigh | 0.080897 | 0.080897 | 0.080897 | 0.0 | 12.53 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 3.39 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.11 Other | | 0.05932 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 255 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686284 -390.33637 -390.33637 70.293562 19.136218 -50.552415 242.29688 -390.33637 0 686300 -390.33746 -390.33746 -118.81624 -102.49761 -193.91206 -60.039042 -390.33746 0 686400 -390.33764 -390.33764 -0.0039825459 -13.330932 2.3291199 10.989865 -390.33764 0 686500 -390.33766 -390.33766 -4.4648424 -1.9332562 -5.2453691 -6.215902 -390.33766 0 686600 -390.33767 -390.33767 -0.17094123 0.31369485 0.0022021569 -0.82872068 -390.33767 0 686700 -390.33767 -390.33767 0.16954932 0.23740302 -0.10170005 0.37294499 -390.33767 0 686800 -390.33767 -390.33767 -0.082703244 -0.1659392 0.0039708968 -0.08614143 -390.33767 0 686900 -390.33767 -390.33767 -0.025706411 -0.048053106 -0.023611864 -0.0054542644 -390.33767 0 687000 -390.33767 -390.33767 0.0011641026 -0.0059003237 -0.0026536682 0.0120463 -390.33767 0 687010 -390.33767 -390.33767 0.00022878044 0.0047750114 -7.2829427e-05 -0.0040158407 -390.33767 0 Loop time of 0.562233 on 1 procs for 726 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336371843 -390.337668501 -390.337668501 Force two-norm initial, final = 0.320439 1.07174e-05 Force max component initial, final = 0.292458 5.7644e-06 Final line search alpha, max atom move = 1 5.7644e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42889 | 0.42889 | 0.42889 | 0.0 | 76.28 Neigh | 0.056871 | 0.056871 | 0.056871 | 0.0 | 10.12 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 3.20 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.12 Other | | 0.05764 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687010 -390.32218 -390.32218 66.798583 30.606561 -43.480091 213.26928 -390.32218 0 687100 -390.32307 -390.32307 -3.5108254 5.2797772 -7.0365284 -8.7757251 -390.32307 0 687200 -390.3231 -390.3231 -2.6296275 -7.8101955 -0.99842329 0.91973633 -390.3231 0 687300 -390.3231 -390.3231 -0.64130382 -0.48505227 -0.76341962 -0.67543958 -390.3231 0 687400 -390.3231 -390.3231 0.94991009 1.775312 0.65735296 0.41706533 -390.3231 0 687500 -390.3231 -390.3231 -0.048380093 -0.024472567 -0.05590545 -0.064762263 -390.3231 0 687600 -390.3231 -390.3231 -0.087893775 -0.25248884 0.4382515 -0.44944398 -390.3231 0 687700 -390.3231 -390.3231 0.050193062 0.055557564 0.018038792 0.076982831 -390.3231 0 687800 -390.3231 -390.3231 0.012807565 0.054264174 -0.01431622 -0.00152526 -390.3231 0 687900 -390.3231 -390.3231 0.0061401834 0.017075916 0.014282889 -0.012938255 -390.3231 0 688000 -390.3231 -390.3231 0.0099948924 -0.0072895497 0.018689971 0.018584256 -390.3231 0 688100 -390.3231 -390.3231 -0.010558872 -0.010475555 -0.015023524 -0.0061775379 -390.3231 0 688200 -390.3231 -390.3231 -0.0082478283 -0.0055240934 -0.013464725 -0.0057546667 -390.3231 0 688300 -390.3231 -390.3231 -0.0013362043 -0.0012253618 0.0007880184 -0.0035712696 -390.3231 0 688400 -390.3231 -390.3231 -0.003064277 -0.0075745905 -0.00050732922 -0.0011109113 -390.3231 0 688500 -390.3231 -390.3231 0.00014752069 4.9781312e-05 -9.3286513e-05 0.00048606727 -390.3231 0 688504 -390.3231 -390.3231 0.00074040342 0.0011181083 0.00087801593 0.00022508604 -390.3231 0 Loop time of 1.04796 on 1 procs for 1494 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322178545 -390.323102654 -390.323102654 Force two-norm initial, final = 0.282725 2.05163e-06 Force max component initial, final = 0.257463 1.34997e-06 Final line search alpha, max atom move = 1 1.34997e-06 Iterations, force evaluations = 1494 2988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8232 | 0.8232 | 0.8232 | 0.0 | 78.55 Neigh | 0.06955 | 0.06955 | 0.06955 | 0.0 | 6.64 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 3.53 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.03 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.14 Other | | 0.1165 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688504 -390.31093 -390.31093 70.370346 60.954482 -36.246409 186.40297 -390.31093 0 688600 -390.31157 -390.31157 2.8449379 3.5229636 2.8645705 2.1472797 -390.31157 0 688700 -390.31159 -390.31159 2.985977 -0.46526439 6.0929573 3.3302382 -390.31159 0 688800 -390.3116 -390.3116 6.6204883 4.6434929 8.9314181 6.286554 -390.3116 0 688900 -390.3116 -390.3116 -0.4256481 -0.26308584 -0.55333741 -0.46052106 -390.3116 0 689000 -390.3116 -390.3116 0.023834709 0.034972867 0.086674487 -0.050143227 -390.3116 0 689100 -390.3116 -390.3116 -0.085817858 -0.028932248 -0.028422082 -0.20009924 -390.3116 0 689200 -390.3116 -390.3116 -0.045861427 -0.085002347 -0.022257482 -0.030324453 -390.3116 0 689238 -390.3116 -390.3116 0.00040118283 -0.0023029196 0.0022645846 0.0012418835 -390.3116 0 Loop time of 0.545206 on 1 procs for 734 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310928371 -390.31159582 -390.31159582 Force two-norm initial, final = 0.254699 4.87628e-06 Force max component initial, final = 0.225062 2.78079e-06 Final line search alpha, max atom move = 1 2.78079e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44053 | 0.44053 | 0.44053 | 0.0 | 80.80 Neigh | 0.029396 | 0.029396 | 0.029396 | 0.0 | 5.39 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 3.45 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.04 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.15 Other | | 0.05544 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 80 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689238 -390.30326 -390.30326 74.71985 105.23404 -28.704162 147.62967 -390.30326 0 689300 -390.30364 -390.30364 11.447356 16.643279 2.9841723 14.714617 -390.30364 0 689400 -390.30367 -390.30367 -6.1209646 -12.22932 1.6627884 -7.7963617 -390.30367 0 689500 -390.30367 -390.30367 1.333883 -0.5705319 4.5885419 -0.016361016 -390.30367 0 689600 -390.30368 -390.30368 1.1559867 1.4534363 0.92443689 1.0900868 -390.30368 0 689700 -390.30368 -390.30368 0.97773821 0.066690864 2.661243 0.20528074 -390.30368 0 689800 -390.30368 -390.30368 0.18030606 0.38674059 -0.10815499 0.26233258 -390.30368 0 689900 -390.30368 -390.30368 -0.1410805 -0.12773549 -0.14354817 -0.15195783 -390.30368 0 689902 -390.30368 -390.30368 0.016079872 0.01500194 0.019685394 0.013552282 -390.30368 0 Loop time of 0.492159 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303255265 -390.303676574 -390.303676574 Force two-norm initial, final = 0.230788 6.64664e-05 Force max component initial, final = 0.17827 2.37762e-05 Final line search alpha, max atom move = 1 2.37762e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39377 | 0.39377 | 0.39377 | 0.0 | 80.01 Neigh | 0.028292 | 0.028292 | 0.028292 | 0.0 | 5.75 Comm | 0.017387 | 0.017387 | 0.017387 | 0.0 | 3.53 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.15 Other | | 0.05185 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689902 -390.29981 -390.29981 81.782112 155.40104 -21.715889 111.66119 -390.29981 0 690000 -390.30004 -390.30004 12.722711 0.29169234 31.403375 6.4730665 -390.30004 0 690100 -390.30005 -390.30005 -4.0948174 -6.9092746 1.7758232 -7.1510009 -390.30005 0 690200 -390.30005 -390.30005 -0.26952574 -0.33030188 -0.1904512 -0.28782413 -390.30005 0 690300 -390.30005 -390.30005 0.0020576332 0.09331742 0.0030353124 -0.090179833 -390.30005 0 690400 -390.30005 -390.30005 -0.056303557 -0.058811496 -0.099155693 -0.010943481 -390.30005 0 690500 -390.30005 -390.30005 -0.12236478 0.0028475433 -0.18553984 -0.18440205 -390.30005 0 690600 -390.30005 -390.30005 -0.016077704 0.010005142 -0.16688513 0.10864687 -390.30005 0 690700 -390.30005 -390.30005 0.001532592 0.00049735627 0.0036112789 0.00048914069 -390.30005 0 690768 -390.30005 -390.30005 0.0028407751 0.0011719208 0.0030296424 0.0043207621 -390.30005 0 Loop time of 0.661341 on 1 procs for 866 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299806889 -390.300054838 -390.300054838 Force two-norm initial, final = 0.237289 6.83803e-06 Force max component initial, final = 0.187679 5.21853e-06 Final line search alpha, max atom move = 1 5.21853e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53913 | 0.53913 | 0.53913 | 0.0 | 81.52 Neigh | 0.024008 | 0.024008 | 0.024008 | 0.0 | 3.63 Comm | 0.020141 | 0.020141 | 0.020141 | 0.0 | 3.05 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.12 Other | | 0.07712 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690768 -390.2996 -390.2996 16.307932 33.026768 -17.36713 33.264158 -390.2996 0 690800 -390.29963 -390.29963 2.1535137 -2.2955242 12.360945 -3.6048792 -390.29963 0 690900 -390.29964 -390.29964 1.5578325 4.1860106 -0.51297192 1.0004587 -390.29964 0 691000 -390.29964 -390.29964 -0.1412914 -0.1342316 -0.17355106 -0.11609155 -390.29964 0 691100 -390.29964 -390.29964 -1.0153555 -0.85847132 -1.4425066 -0.74508853 -390.29964 0 691200 -390.29964 -390.29964 0.4210443 0.3168114 0.24793429 0.69838722 -390.29964 0 691300 -390.29964 -390.29964 0.12366171 0.075336536 0.30876361 -0.013115017 -390.29964 0 691400 -390.29964 -390.29964 -0.021181687 -0.025702778 -0.030110622 -0.0077316612 -390.29964 0 691500 -390.29964 -390.29964 0.00031670145 -0.00038543232 0.0014098697 -7.433302e-05 -390.29964 0 691573 -390.29964 -390.29964 -0.00069940939 0.0062678283 -0.011878901 0.0035128449 -390.29964 0 Loop time of 0.514278 on 1 procs for 805 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299602087 -390.299636624 -390.299636624 Force two-norm initial, final = 0.0625945 1.69112e-05 Force max component initial, final = 0.0401786 1.43491e-05 Final line search alpha, max atom move = 1 1.43491e-05 Iterations, force evaluations = 805 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42944 | 0.42944 | 0.42944 | 0.0 | 83.50 Neigh | 0.01189 | 0.01189 | 0.01189 | 0.0 | 2.31 Comm | 0.01727 | 0.01727 | 0.01727 | 0.0 | 3.36 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.15 Other | | 0.05476 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691573 -390.29923 -390.29923 -4.1728838 10.451594 -8.5233309 -14.446915 -390.29923 0 691600 -390.29923 -390.29923 -1.1329116 -1.2188419 -1.2828322 -0.89706069 -390.29923 0 691700 -390.29923 -390.29923 0.030945243 0.12168572 -0.1843581 0.15550811 -390.29923 0 691800 -390.29923 -390.29923 -0.16075781 -0.1490337 -0.1418579 -0.19138183 -390.29923 0 691900 -390.29923 -390.29923 -8.8876054e-05 -0.012514861 0.011950777 0.00029745511 -390.29923 0 691925 -390.29923 -390.29923 -0.0030439163 -0.011971291 0.0032883302 -0.00044878839 -390.29923 0 Loop time of 0.233874 on 1 procs for 352 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299230905 -390.299233115 -390.299233115 Force two-norm initial, final = 0.0243473 1.79634e-05 Force max component initial, final = 0.0174507 1.446e-05 Final line search alpha, max atom move = 1 1.446e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19789 | 0.19789 | 0.19789 | 0.0 | 84.61 Neigh | 0.0029368 | 0.0029368 | 0.0029368 | 0.0 | 1.26 Comm | 0.0076668 | 0.0076668 | 0.0076668 | 0.0 | 3.28 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.15 Other | | 0.02497 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691925 -390.29939 -390.29939 -53.368614 -76.938569 -5.0513149 -78.115958 -390.29939 0 692000 -390.2995 -390.2995 0.73422751 5.4771141 -7.9543758 4.6799442 -390.2995 0 692100 -390.2995 -390.2995 -1.5839479 -4.9699773 4.7663053 -4.5481718 -390.2995 0 692200 -390.2995 -390.2995 7.392404 6.9457857 9.6150734 5.616353 -390.2995 0 692300 -390.29951 -390.29951 0.60041044 0.80580089 0.31107328 0.68435714 -390.29951 0 692400 -390.29951 -390.29951 -0.27809343 -0.15229099 -1.8212229 1.1392335 -390.29951 0 692500 -390.29951 -390.29951 -0.035811187 -0.0023584078 -0.074244312 -0.030830841 -390.29951 0 692600 -390.29951 -390.29951 0.057178026 0.058345145 0.15771629 -0.044527354 -390.29951 0 692700 -390.29951 -390.29951 0.0013724695 0.00051531203 -0.00052426695 0.0041263635 -390.29951 0 692798 -390.29951 -390.29951 0.0070859529 0.0073694325 0.013139907 0.00074851882 -390.29951 0 Loop time of 0.557992 on 1 procs for 873 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299390537 -390.299508576 -390.299508576 Force two-norm initial, final = 0.136119 2.14793e-05 Force max component initial, final = 0.0943572 1.58699e-05 Final line search alpha, max atom move = 1 1.58699e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46424 | 0.46424 | 0.46424 | 0.0 | 83.20 Neigh | 0.017385 | 0.017385 | 0.017385 | 0.0 | 3.12 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 3.35 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.14 Other | | 0.05676 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692798 -390.30374 -390.30374 -85.536064 -122.73016 1.4967134 -135.37475 -390.30374 0 692800 -390.30375 -390.30375 -24.530246 7.3349706 -100.42527 19.499567 -390.30375 0 692900 -390.30407 -390.30407 -3.8371737 -2.245303 -7.2620332 -2.0041848 -390.30407 0 693000 -390.30408 -390.30408 -30.524111 -33.554463 -32.040449 -25.977421 -390.30408 0 693100 -390.30408 -390.30408 0.62822119 1.5273305 -0.70762333 1.0649564 -390.30408 0 693200 -390.30408 -390.30408 -1.1942743 -1.7494501 -0.54885383 -1.2845189 -390.30408 0 693300 -390.30408 -390.30408 -0.39072486 -1.7148799 1.8278677 -1.2851624 -390.30408 0 693400 -390.30408 -390.30408 1.5050842 0.83782708 2.8032195 0.87420615 -390.30408 0 693500 -390.30408 -390.30408 0.16843608 0.19103008 0.1313249 0.18295327 -390.30408 0 693600 -390.30408 -390.30408 0.38266659 0.22735836 0.29941421 0.62122719 -390.30408 0 693700 -390.30408 -390.30408 0.0003288305 0.0016849547 -0.0045125646 0.0038141013 -390.30408 0 693800 -390.30408 -390.30408 0.0020974662 0.0044642107 0.00084943464 0.00097875327 -390.30408 0 693900 -390.30408 -390.30408 -0.002928883 -0.0044041067 0.003376538 -0.0077590803 -390.30408 0 694000 -390.30408 -390.30408 -5.118897e-05 -5.1976142e-05 -7.4775412e-05 -2.6815358e-05 -390.30408 0 694100 -390.30408 -390.30408 -1.9190761e-06 2.4235994e-06 -2.3495535e-06 -5.8312743e-06 -390.30408 0 694200 -390.30408 -390.30408 -4.9223778e-09 -2.6922379e-09 2.4744993e-09 -1.4549395e-08 -390.30408 0 694282 -390.30408 -390.30408 -3.2077302e-08 -2.4151262e-08 -4.3495805e-08 -2.858484e-08 -390.30408 0 Loop time of 0.919752 on 1 procs for 1484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303735325 -390.304084839 -390.304084839 Force two-norm initial, final = 0.227438 6.93854e-11 Force max component initial, final = 0.163506 5.2524e-11 Final line search alpha, max atom move = 1 5.2524e-11 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78776 | 0.78776 | 0.78776 | 0.0 | 85.65 Neigh | 0.0046132 | 0.0046132 | 0.0046132 | 0.0 | 0.50 Comm | 0.029675 | 0.029675 | 0.029675 | 0.0 | 3.23 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.03 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.15 Other | | 0.09604 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694282 -390.31232 -390.31232 -76.083639 -73.331139 11.000303 -165.92008 -390.31232 0 694300 -390.31269 -390.31269 -46.120432 -17.498855 -80.777995 -40.084446 -390.31269 0 694400 -390.31281 -390.31281 1.0495395 -6.8630295 11.03597 -1.0243225 -390.31281 0 694500 -390.31283 -390.31283 -1.4635456 0.14829091 -4.0086672 -0.53026049 -390.31283 0 694600 -390.31283 -390.31283 0.25334901 -0.1904076 0.93349385 0.01696079 -390.31283 0 694700 -390.31283 -390.31283 1.152062 2.0868309 0.30007826 1.0692769 -390.31283 0 694800 -390.31283 -390.31283 -0.025703131 0.005442069 -0.046374816 -0.036176645 -390.31283 0 694900 -390.31283 -390.31283 -0.0034556866 -0.0024743365 -0.0055694362 -0.0023232871 -390.31283 0 695000 -390.31283 -390.31283 0.0027061543 0.018961216 -0.0064708259 -0.0043719268 -390.31283 0 695100 -390.31283 -390.31283 0.0007927503 0.00097508374 0.00082901213 0.00057415502 -390.31283 0 695200 -390.31283 -390.31283 7.0426687e-05 6.8347931e-05 0.00011267036 3.0261767e-05 -390.31283 0 695300 -390.31283 -390.31283 -1.7400622e-09 1.0753929e-08 3.4851494e-08 -5.082561e-08 -390.31283 0 695400 -390.31283 -390.31283 -1.9081739e-08 1.2413572e-08 -4.7511494e-08 -2.2147297e-08 -390.31283 0 695448 -390.31283 -390.31283 -1.5346361e-09 -3.0108073e-09 -1.5458812e-09 -4.7219808e-11 -390.31283 0 Loop time of 0.745341 on 1 procs for 1166 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312316425 -390.312831136 -390.312831136 Force two-norm initial, final = 0.230724 5.92503e-12 Force max component initial, final = 0.200371 3.63563e-12 Final line search alpha, max atom move = 1 3.63563e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63664 | 0.63664 | 0.63664 | 0.0 | 85.42 Neigh | 0.0075588 | 0.0075588 | 0.0075588 | 0.0 | 1.01 Comm | 0.023958 | 0.023958 | 0.023958 | 0.0 | 3.21 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.14 Other | | 0.07596 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695448 -390.32442 -390.32442 -64.080912 -32.644582 17.750792 -177.34895 -390.32442 0 695500 -390.32512 -390.32512 -15.376099 -14.945545 -19.640054 -11.542699 -390.32512 0 695600 -390.32515 -390.32515 1.8274615 5.5266446 -1.3218812 1.277621 -390.32515 0 695700 -390.32515 -390.32515 -3.6786391 -5.5114709 -2.6344737 -2.8899727 -390.32515 0 695800 -390.32515 -390.32515 -3.1236807 -4.625953 -2.2590929 -2.4859962 -390.32515 0 695900 -390.32515 -390.32515 0.01915652 0.02486932 0.014996699 0.01760354 -390.32515 0 696000 -390.32515 -390.32515 0.078519809 0.1795693 0.16928613 -0.113296 -390.32515 0 696100 -390.32515 -390.32515 -0.081262669 -0.063354745 -0.11197498 -0.068458281 -390.32515 0 696200 -390.32515 -390.32515 0.049593234 0.10898832 0.047617743 -0.0078263612 -390.32515 0 696300 -390.32515 -390.32515 -0.0091419561 -0.0032369488 -0.0058963077 -0.018292612 -390.32515 0 696400 -390.32515 -390.32515 -0.0036960856 -0.0035705451 -0.00083446567 -0.0066832461 -390.32515 0 696500 -390.32515 -390.32515 -0.00037344674 -0.00040018232 -3.2016265e-05 -0.00068814164 -390.32515 0 696600 -390.32515 -390.32515 -7.9723276e-06 -8.1764346e-06 -8.6810536e-06 -7.0594946e-06 -390.32515 0 696700 -390.32515 -390.32515 1.5876881e-08 5.845109e-08 -3.1748065e-09 -7.6456408e-09 -390.32515 0 696789 -390.32515 -390.32515 -5.7090178e-09 -8.340665e-09 -5.3015671e-09 -3.4848212e-09 -390.32515 0 Loop time of 0.95614 on 1 procs for 1341 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32441543 -390.325153445 -390.325153445 Force two-norm initial, final = 0.233306 1.27894e-11 Force max component initial, final = 0.214145 1.00696e-11 Final line search alpha, max atom move = 1 1.00696e-11 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80607 | 0.80607 | 0.80607 | 0.0 | 84.30 Neigh | 0.0084431 | 0.0084431 | 0.0084431 | 0.0 | 0.88 Comm | 0.026845 | 0.026845 | 0.026845 | 0.0 | 2.81 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.13 Other | | 0.1133 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696789 -390.3397 -390.3397 -50.420736 1.4938136 30.159997 -182.91602 -390.3397 0 696800 -390.34008 -390.34008 -216.60768 -366.77517 -179.50399 -103.54388 -390.34008 0 696900 -390.34058 -390.34058 3.138447 3.1895044 4.5815595 1.644277 -390.34058 0 697000 -390.34058 -390.34058 4.1241558 1.3808061 6.7537816 4.2378797 -390.34058 0 697100 -390.34059 -390.34059 0.56389146 0.78080843 0.7016425 0.20922345 -390.34059 0 697200 -390.34059 -390.34059 -0.74327108 -0.74062531 -0.58875333 -0.9004346 -390.34059 0 697300 -390.34059 -390.34059 -0.10711221 0.039409785 -0.20797867 -0.15276776 -390.34059 0 697400 -390.34059 -390.34059 0.0046328046 -0.0020341237 0.0074581296 0.0084744079 -390.34059 0 697500 -390.34059 -390.34059 -0.011643618 0.010547298 -0.032418814 -0.013059338 -390.34059 0 697519 -390.34059 -390.34059 0.0076284829 -0.00027424329 0.036559515 -0.013399823 -390.34059 0 Loop time of 0.463289 on 1 procs for 730 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339701848 -390.340592064 -390.340592064 Force two-norm initial, final = 0.241238 4.80279e-05 Force max component initial, final = 0.220832 4.41288e-05 Final line search alpha, max atom move = 1 4.41288e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3839 | 0.3839 | 0.3839 | 0.0 | 82.86 Neigh | 0.016192 | 0.016192 | 0.016192 | 0.0 | 3.50 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 3.35 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.14 Other | | 0.04688 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697519 -390.3579 -390.3579 -68.703015 -25.342852 26.727477 -207.49367 -390.3579 0 697600 -390.35924 -390.35924 1.6248522 -13.216885 13.055184 5.036258 -390.35924 0 697700 -390.35928 -390.35928 2.7935771 6.3823801 1.5248876 0.47346355 -390.35928 0 697800 -390.35929 -390.35929 -1.293752 -9.880821 4.0846952 1.9148697 -390.35929 0 697900 -390.35929 -390.35929 -2.0326146 -1.534083 -3.4005282 -1.1632327 -390.35929 0 698000 -390.35929 -390.35929 0.049307644 0.027481219 0.035154807 0.085286907 -390.35929 0 698100 -390.35929 -390.35929 0.008287522 0.0031261186 0.053699699 -0.031963251 -390.35929 0 698200 -390.35929 -390.35929 -0.01853239 -0.039438798 -0.017880255 0.0017218835 -390.35929 0 698300 -390.35929 -390.35929 0.030831239 0.012025161 0.023271342 0.057197214 -390.35929 0 698400 -390.35929 -390.35929 0.008226186 0.0036759256 0.021714 -0.00071136723 -390.35929 0 698500 -390.35929 -390.35929 0.014513161 0.040454991 -0.00085650697 0.0039409989 -390.35929 0 698600 -390.35929 -390.35929 0.052599204 0.048565561 0.064325344 0.044906707 -390.35929 0 698700 -390.35929 -390.35929 0.0043348111 9.4273831e-05 0.0034839956 0.0094261638 -390.35929 0 698800 -390.35929 -390.35929 0.0030739032 0.00044468308 -0.0045759629 0.013352989 -390.35929 0 698900 -390.35929 -390.35929 0.0006955354 0.00065388794 0.0019880939 -0.00055537561 -390.35929 0 699000 -390.35929 -390.35929 1.8293033e-05 0.00050411211 -0.00030655777 -0.00014267524 -390.35929 0 699100 -390.35929 -390.35929 2.4666035e-05 1.4759663e-05 4.2548092e-05 1.6690349e-05 -390.35929 0 699200 -390.35929 -390.35929 1.8589397e-07 2.0814972e-07 -7.9828276e-08 4.2936047e-07 -390.35929 0 699300 -390.35929 -390.35929 3.1125278e-08 -1.7241045e-07 3.5262509e-07 -8.6838805e-08 -390.35929 0 699400 -390.35929 -390.35929 1.8984647e-08 2.3427279e-08 -1.629516e-09 3.5156177e-08 -390.35929 0 699403 -390.35929 -390.35929 -5.519474e-09 -5.9567187e-09 -4.2242188e-09 -6.3774844e-09 -390.35929 0 Loop time of 1.3891 on 1 procs for 1884 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357896332 -390.359292907 -390.359292907 Force two-norm initial, final = 0.275244 1.29606e-11 Force max component initial, final = 0.250469 7.69887e-12 Final line search alpha, max atom move = 1 7.69887e-12 Iterations, force evaluations = 1884 3768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 80.65 Neigh | 0.065251 | 0.065251 | 0.065251 | 0.0 | 4.70 Comm | 0.070636 | 0.070636 | 0.070636 | 0.0 | 5.08 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.13 Other | | 0.1308 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699403 -390.38169 -390.38169 -127.36914 -87.747493 -38.450904 -255.90902 -390.38169 0 699500 -390.38364 -390.38364 -13.137205 -44.503761 -5.9308055 11.02295 -390.38364 0 699600 -390.38366 -390.38366 2.8731804 4.2997778 -1.1075598 5.4273231 -390.38366 0 699700 -390.38366 -390.38366 -1.7840486 -1.5232054 -1.8875876 -1.9413526 -390.38366 0 699800 -390.38367 -390.38367 -0.056391839 -0.31818982 -0.0069610546 0.15597535 -390.38367 0 699900 -390.38367 -390.38367 -0.028433756 -0.078714798 0.10860664 -0.11519311 -390.38367 0 700000 -390.38367 -390.38367 0.0010560267 -0.014417416 -0.013706233 0.031291729 -390.38367 0 700100 -390.38367 -390.38367 0.0051620699 -0.0073589998 0.015217873 0.0076273368 -390.38367 0 700200 -390.38367 -390.38367 -0.00013092717 1.0674397e-05 0.00021939203 -0.00062284794 -390.38367 0 700300 -390.38367 -390.38367 -0.00025316535 -0.00025482197 -0.00035791316 -0.00014676093 -390.38367 0 700400 -390.38367 -390.38367 1.1230624e-06 1.7548577e-06 6.7885379e-06 -5.1742084e-06 -390.38367 0 700403 -390.38367 -390.38367 3.0580359e-06 1.5168419e-05 2.7793998e-06 -8.7737109e-06 -390.38367 0 Loop time of 0.665187 on 1 procs for 1000 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381691351 -390.383665228 -390.383665228 Force two-norm initial, final = 0.354051 2.9256e-08 Force max component initial, final = 0.308839 1.83018e-08 Final line search alpha, max atom move = 1 1.83018e-08 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54808 | 0.54808 | 0.54808 | 0.0 | 82.39 Neigh | 0.029926 | 0.029926 | 0.029926 | 0.0 | 4.50 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 3.34 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.13 Other | | 0.06395 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700403 -390.40948 -390.40948 -214.29105 -119.06022 -57.253138 -466.5598 -390.40948 0 700500 -390.4134 -390.4134 -20.2927 5.6610245 -61.491632 -5.0474934 -390.4134 0 700600 -390.41349 -390.41349 -0.48007866 -7.3038505 2.1437871 3.7198273 -390.41349 0 700700 -390.41351 -390.41351 -0.6942028 -5.4347703 1.8860207 1.4661412 -390.41351 0 700800 -390.41351 -390.41351 5.1576599 5.7540107 5.3361312 4.3828379 -390.41351 0 700900 -390.41351 -390.41351 0.032429544 0.053972211 -0.303398 0.34671442 -390.41351 0 701000 -390.41351 -390.41351 0.022590306 -0.0079000357 0.036515082 0.039155873 -390.41351 0 701100 -390.41351 -390.41351 0.0029901297 0.0021898161 0.0042509796 0.0025295935 -390.41351 0 701168 -390.41351 -390.41351 0.009930106 0.0144754 -0.0032331998 0.018548118 -390.41351 0 Loop time of 0.567585 on 1 procs for 765 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409475826 -390.413507807 -390.413507807 Force two-norm initial, final = 0.604135 3.49893e-05 Force max component initial, final = 0.562931 2.23859e-05 Final line search alpha, max atom move = 1 2.23859e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43789 | 0.43789 | 0.43789 | 0.0 | 77.15 Neigh | 0.05865 | 0.05865 | 0.05865 | 0.0 | 10.33 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 3.46 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.12 Other | | 0.05059 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701168 -390.44538 -390.44538 -226.92578 -99.553581 -50.599311 -530.62446 -390.44538 0 701200 -390.44897 -390.44897 34.021035 -3.4466452 74.198503 31.311248 -390.44897 0 701300 -390.44944 -390.44944 -1.3834326 -1.5788863 -0.091912632 -2.4794988 -390.44944 0 701400 -390.44951 -390.44951 3.2398768 3.8097171 -0.07085096 5.9807644 -390.44951 0 701500 -390.44951 -390.44951 0.33479747 -0.046166238 0.42178919 0.62876946 -390.44951 0 701600 -390.44951 -390.44951 0.11366897 0.10972503 0.020256097 0.21102578 -390.44951 0 701700 -390.44951 -390.44951 0.05940717 0.036535031 0.10011684 0.041569639 -390.44951 0 701800 -390.44951 -390.44951 0.0082497112 0.011728449 0.0060124133 0.0070082717 -390.44951 0 701874 -390.44951 -390.44951 -0.00041952987 0.0017306586 -0.0053462586 0.0023570104 -390.44951 0 Loop time of 0.535773 on 1 procs for 706 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445379903 -390.449510621 -390.449510621 Force two-norm initial, final = 0.672668 1.29011e-05 Force max component initial, final = 0.639905 6.4431e-06 Final line search alpha, max atom move = 1 6.4431e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41475 | 0.41475 | 0.41475 | 0.0 | 77.41 Neigh | 0.046271 | 0.046271 | 0.046271 | 0.0 | 8.64 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 3.36 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.12 Other | | 0.05591 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701874 -390.48273 -390.48273 -218.29759 -82.632183 -39.839353 -532.42125 -390.48273 0 701900 -390.48603 -390.48603 23.693543 43.273481 14.218398 13.58875 -390.48603 0 702000 -390.48647 -390.48647 2.8619029 5.3358823 -0.23453051 3.4843569 -390.48647 0 702100 -390.48648 -390.48648 3.6268065 4.2421875 1.1279734 5.5102585 -390.48648 0 702200 -390.48649 -390.48649 0.37079587 0.85438063 0.52724848 -0.26924149 -390.48649 0 702300 -390.48649 -390.48649 0.19022939 0.18182725 0.1955553 0.19330562 -390.48649 0 702400 -390.48649 -390.48649 0.11904343 0.21478886 0.31522443 -0.172883 -390.48649 0 702500 -390.48649 -390.48649 -0.00092328525 0.0027994889 0.0006330263 -0.006202371 -390.48649 0 702553 -390.48649 -390.48649 0.01358921 0.0088647825 0.0123942 0.019508648 -390.48649 0 Loop time of 0.531274 on 1 procs for 679 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482725506 -390.486486789 -390.486486789 Force two-norm initial, final = 0.669407 3.09157e-05 Force max component initial, final = 0.64178 2.35248e-05 Final line search alpha, max atom move = 1 2.35248e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4096 | 0.4096 | 0.4096 | 0.0 | 77.10 Neigh | 0.049048 | 0.049048 | 0.049048 | 0.0 | 9.23 Comm | 0.019332 | 0.019332 | 0.019332 | 0.0 | 3.64 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.13 Other | | 0.05249 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702553 -390.5154 -390.5154 -176.01412 -62.868624 -22.124167 -443.04956 -390.5154 0 702600 -390.51778 -390.51778 54.928522 55.836157 30.194807 78.754601 -390.51778 0 702700 -390.51797 -390.51797 -2.8589149 1.3719777 -2.2683542 -7.6803682 -390.51797 0 702800 -390.51798 -390.51798 -0.63669015 0.22300081 -1.1077482 -1.0253231 -390.51798 0 702900 -390.51798 -390.51798 -0.73848234 -0.20266772 -0.8593983 -1.153381 -390.51798 0 703000 -390.51798 -390.51798 -0.40134932 0.40467577 -0.68396731 -0.92475642 -390.51798 0 703100 -390.51798 -390.51798 0.050374197 -0.0056610468 -0.086866268 0.24364991 -390.51798 0 703200 -390.51798 -390.51798 -0.002421563 0.012630085 -0.036214572 0.016319798 -390.51798 0 703300 -390.51798 -390.51798 -0.059477963 -0.026319718 -0.076233922 -0.07588025 -390.51798 0 703400 -390.51798 -390.51798 -0.014472206 0.0022720436 -0.021370093 -0.024318567 -390.51798 0 703500 -390.51798 -390.51798 0.0073008139 0.0094487176 0.003968879 0.0084848451 -390.51798 0 703600 -390.51798 -390.51798 0.00012706356 -0.00089510895 7.5328357e-05 0.0012009713 -390.51798 0 703700 -390.51798 -390.51798 -3.1695662e-06 -5.2395588e-06 -2.2904071e-06 -1.9787326e-06 -390.51798 0 703800 -390.51798 -390.51798 -2.1660241e-08 2.5097408e-08 2.2600959e-09 -9.2338228e-08 -390.51798 0 703892 -390.51798 -390.51798 -5.2941033e-10 8.587182e-10 -8.2212433e-10 -1.6248249e-09 -390.51798 0 Loop time of 1.00342 on 1 procs for 1339 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515401783 -390.517979458 -390.517979458 Force two-norm initial, final = 0.554811 4.57795e-12 Force max component initial, final = 0.533865 1.95844e-12 Final line search alpha, max atom move = 1 1.95844e-12 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81171 | 0.81171 | 0.81171 | 0.0 | 80.89 Neigh | 0.051264 | 0.051264 | 0.051264 | 0.0 | 5.11 Comm | 0.034678 | 0.034678 | 0.034678 | 0.0 | 3.46 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.14 Other | | 0.1041 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703892 -390.5367 -390.5367 -116.03665 -47.46648 -5.5276395 -295.11584 -390.5367 0 703900 -390.53739 -390.53739 -60.371464 -76.751031 -56.408202 -47.955159 -390.53739 0 704000 -390.53771 -390.53771 -0.30560712 -0.68924131 -5.0725052 4.8449251 -390.53771 0 704100 -390.53773 -390.53773 1.2581452 1.7574335 0.42324153 1.5937607 -390.53773 0 704200 -390.53773 -390.53773 -0.032731212 -0.099486826 -0.19328454 0.19457773 -390.53773 0 704300 -390.53773 -390.53773 0.018088206 -0.26962426 -0.039591284 0.36348016 -390.53773 0 704400 -390.53773 -390.53773 -0.16755554 -0.27059113 -0.17237081 -0.059704681 -390.53773 0 704500 -390.53773 -390.53773 -0.082218888 -0.081710647 -0.051221511 -0.11372451 -390.53773 0 704600 -390.53773 -390.53773 -0.0075174276 -0.097324918 -0.013150691 0.087923327 -390.53773 0 704700 -390.53773 -390.53773 -0.014749529 0.0019012706 -0.008638842 -0.037511015 -390.53773 0 704800 -390.53773 -390.53773 0.00039919216 0.0040901253 -0.0016477871 -0.0012447617 -390.53773 0 704900 -390.53773 -390.53773 -2.4609166e-06 1.4940674e-05 0.00021461332 -0.00023693674 -390.53773 0 704929 -390.53773 -390.53773 -4.9105131e-05 -4.8684454e-05 -1.3872907e-05 -8.4758031e-05 -390.53773 0 Loop time of 0.759924 on 1 procs for 1037 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.536702068 -390.537727183 -390.537727183 Force two-norm initial, final = 0.369808 2.07068e-07 Force max component initial, final = 0.355497 1.02119e-07 Final line search alpha, max atom move = 1 1.02119e-07 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61956 | 0.61956 | 0.61956 | 0.0 | 81.53 Neigh | 0.033786 | 0.033786 | 0.033786 | 0.0 | 4.45 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 3.46 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.14 Other | | 0.07904 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704929 -390.54229 -390.54229 -101.22259 -89.637482 -75.915886 -138.1144 -390.54229 0 705000 -390.54248 -390.54248 -6.3987793 -9.8931376 -4.4583082 -4.8448922 -390.54248 0 705100 -390.54249 -390.54249 -2.9650439 -1.9321487 -4.2317108 -2.7312724 -390.54249 0 705200 -390.54249 -390.54249 0.36283256 0.71677418 0.16496827 0.20675524 -390.54249 0 705300 -390.54249 -390.54249 -0.20973504 -0.23660795 -0.13229106 -0.2603061 -390.54249 0 705400 -390.54249 -390.54249 -0.0054768982 -0.034872374 0.027928944 -0.0094872643 -390.54249 0 705500 -390.54249 -390.54249 0.0014989436 -0.0054401175 0.011291005 -0.0013540571 -390.54249 0 705600 -390.54249 -390.54249 0.0013970919 0.00214505 0.0021229912 -7.6765554e-05 -390.54249 0 705700 -390.54249 -390.54249 1.714373e-05 2.9438785e-05 8.4125146e-06 1.357989e-05 -390.54249 0 705726 -390.54249 -390.54249 6.4720691e-07 5.9170367e-07 6.6320878e-07 6.8670827e-07 -390.54249 0 Loop time of 0.611403 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.542285526 -390.542490708 -390.542490708 Force two-norm initial, final = 0.221179 1.45732e-09 Force max component initial, final = 0.166342 8.27023e-10 Final line search alpha, max atom move = 1 8.27023e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49962 | 0.49962 | 0.49962 | 0.0 | 81.72 Neigh | 0.024764 | 0.024764 | 0.024764 | 0.0 | 4.05 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 3.38 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.14 Other | | 0.06527 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705726 -390.53311 -390.53311 -25.841499 -77.040813 -59.036998 58.553315 -390.53311 0 705800 -390.53319 -390.53319 -0.81736411 -6.4505092 9.9327706 -5.9343538 -390.53319 0 705900 -390.53319 -390.53319 -0.16647395 -0.10715406 -0.17300245 -0.21926533 -390.53319 0 706000 -390.53319 -390.53319 -0.021474891 0.035492293 -0.032754164 -0.067162803 -390.53319 0 706100 -390.53319 -390.53319 -0.012555334 0.024968543 -0.0070231702 -0.055611376 -390.53319 0 706149 -390.53319 -390.53319 -0.0011935299 0.0070482729 -0.0022421034 -0.0083867591 -390.53319 0 Loop time of 0.300754 on 1 procs for 423 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533106665 -390.533186601 -390.533186601 Force two-norm initial, final = 0.139606 1.75625e-05 Force max component initial, final = 0.0927743 1.00979e-05 Final line search alpha, max atom move = 1 1.00979e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24784 | 0.24784 | 0.24784 | 0.0 | 82.41 Neigh | 0.010654 | 0.010654 | 0.010654 | 0.0 | 3.54 Comm | 0.010119 | 0.010119 | 0.010119 | 0.0 | 3.36 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.14 Other | | 0.03165 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706149 -390.51124 -390.51124 58.095472 -41.271703 -26.415992 241.97411 -390.51124 0 706200 -390.51208 -390.51208 5.8613884 1.1742425 0.11789802 16.292025 -390.51208 0 706300 -390.51212 -390.51212 1.7632355 1.4426593 3.5966088 0.25043834 -390.51212 0 706400 -390.51212 -390.51212 -1.883338 -1.8267796 -5.483059 1.6598246 -390.51212 0 706500 -390.51212 -390.51212 0.07884335 0.1328694 0.11027603 -0.0066153746 -390.51212 0 706549 -390.51212 -390.51212 -0.047603206 -0.039793172 -0.058873699 -0.044142748 -390.51212 0 Loop time of 0.341363 on 1 procs for 400 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511243075 -390.512124949 -390.512124949 Force two-norm initial, final = 0.310226 0.000106433 Force max component initial, final = 0.291385 7.09094e-05 Final line search alpha, max atom move = 1 7.09094e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25935 | 0.25935 | 0.25935 | 0.0 | 75.97 Neigh | 0.036415 | 0.036415 | 0.036415 | 0.0 | 10.67 Comm | 0.012267 | 0.012267 | 0.012267 | 0.0 | 3.59 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.13 Other | | 0.03276 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706549 -390.48217 -390.48217 111.86228 -5.3453946 -9.0692392 350.00146 -390.48217 0 706600 -390.48374 -390.48374 1.7023091 -25.973103 30.686985 0.39304578 -390.48374 0 706700 -390.48387 -390.48387 11.864865 16.923199 7.8000026 10.871394 -390.48387 0 706800 -390.48388 -390.48388 0.45125825 0.7849544 -0.40934672 0.97816709 -390.48388 0 706900 -390.48388 -390.48388 0.14405198 -0.015668824 0.18132214 0.26650262 -390.48388 0 707000 -390.48388 -390.48388 0.061002563 0.039058398 0.12688065 0.017068645 -390.48388 0 707100 -390.48388 -390.48388 0.12881209 0.098165237 0.10172731 0.18654372 -390.48388 0 707200 -390.48388 -390.48388 -0.63282469 -0.38834308 -0.54611181 -0.96401919 -390.48388 0 707300 -390.48388 -390.48388 -0.17961096 -0.20194531 -0.17557044 -0.16131713 -390.48388 0 707400 -390.48388 -390.48388 0.092810619 0.021040305 0.070404046 0.18698751 -390.48388 0 707500 -390.48388 -390.48388 -0.010926066 -0.016547131 -0.0057279834 -0.010503084 -390.48388 0 707600 -390.48388 -390.48388 -0.0018676596 -0.0012761581 -0.0014737033 -0.0028531172 -390.48388 0 707700 -390.48388 -390.48388 -3.6186868e-07 -1.9161727e-06 -1.0813848e-05 1.1644415e-05 -390.48388 0 707800 -390.48388 -390.48388 -7.5770019e-08 -1.0990249e-07 6.2413501e-07 -7.4154258e-07 -390.48388 0 707893 -390.48388 -390.48388 2.6276301e-08 2.7007216e-08 1.0642242e-08 4.1179446e-08 -390.48388 0 Loop time of 0.987956 on 1 procs for 1344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482173451 -390.483883075 -390.483883075 Force two-norm initial, final = 0.439359 6.07966e-11 Force max component initial, final = 0.421526 4.95816e-11 Final line search alpha, max atom move = 1 4.95816e-11 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81213 | 0.81213 | 0.81213 | 0.0 | 82.20 Neigh | 0.035623 | 0.035623 | 0.035623 | 0.0 | 3.61 Comm | 0.033474 | 0.033474 | 0.033474 | 0.0 | 3.39 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.03 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.14 Other | | 0.105 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14490 ave 14490 max 14490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14490 Ave neighs/atom = 124.914 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707893 -390.45115 -390.45115 134.05878 32.575098 -3.0149584 372.6162 -390.45115 0 707900 -390.45267 -390.45267 -25.203503 -85.656672 -10.149978 20.19614 -390.45267 0 708000 -390.45337 -390.45337 7.7785736 16.851485 10.790527 -4.3062909 -390.45337 0 708100 -390.45343 -390.45343 3.4668958 7.1100536 2.9507957 0.33983811 -390.45343 0 708200 -390.45344 -390.45344 0.50507015 1.612026 -0.85102374 0.75420816 -390.45344 0 708300 -390.45344 -390.45344 -0.40948762 -0.6348428 -0.3515966 -0.24202346 -390.45344 0 708400 -390.45344 -390.45344 -0.6328938 -0.4525505 -0.79037762 -0.65575327 -390.45344 0 708500 -390.45344 -390.45344 -0.0072811218 -0.0075913585 -0.0024299596 -0.011822047 -390.45344 0 708574 -390.45344 -390.45344 -0.020372553 -0.0081235444 -0.011340796 -0.041653318 -390.45344 0 Loop time of 0.574689 on 1 procs for 681 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451153939 -390.453437486 -390.453437486 Force two-norm initial, final = 0.47126 6.13775e-05 Force max component initial, final = 0.448843 5.01624e-05 Final line search alpha, max atom move = 1 5.01624e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4283 | 0.4283 | 0.4283 | 0.0 | 74.53 Neigh | 0.067708 | 0.067708 | 0.067708 | 0.0 | 11.78 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 3.74 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.13 Other | | 0.05627 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 174 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708574 -390.42259 -390.42259 156.7603 82.605222 5.0837988 382.59186 -390.42259 0 708600 -390.42457 -390.42457 -22.486968 -15.248739 -20.275968 -31.936198 -390.42457 0 708700 -390.42492 -390.42492 6.1520396 -5.295542 9.5409365 14.210724 -390.42492 0 708800 -390.42495 -390.42495 3.258295 4.5626398 5.8324176 -0.62017248 -390.42495 0 708900 -390.42495 -390.42495 -0.13571856 -0.22979519 0.53878695 -0.71614744 -390.42495 0 709000 -390.42495 -390.42495 0.064601728 0.11735217 0.081164356 -0.0047113371 -390.42495 0 709100 -390.42495 -390.42495 0.010766983 0.07951697 -0.024553589 -0.022662433 -390.42495 0 709200 -390.42495 -390.42495 -0.15290107 -0.18051628 -0.16996902 -0.1082179 -390.42495 0 709300 -390.42495 -390.42495 0.03095603 -0.097485318 0.089298056 0.10105535 -390.42495 0 709400 -390.42495 -390.42495 -0.014025391 -0.030019575 0.012093339 -0.024149937 -390.42495 0 709500 -390.42495 -390.42495 0.0011145097 0.0025207953 -0.00091765606 0.0017403899 -390.42495 0 709600 -390.42495 -390.42495 0.00018336973 0.00021982469 0.00023041817 9.9866333e-05 -390.42495 0 709700 -390.42495 -390.42495 4.1778658e-07 1.2291212e-06 1.2429599e-07 -1.0005747e-07 -390.42495 0 709800 -390.42495 -390.42495 7.6374491e-09 1.5594416e-09 2.5763882e-08 -4.4109767e-09 -390.42495 0 709842 -390.42495 -390.42495 -1.7310573e-08 -4.0336156e-08 -2.9486768e-08 1.7891206e-08 -390.42495 0 Loop time of 0.962999 on 1 procs for 1268 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422589333 -390.424949765 -390.424949765 Force two-norm initial, final = 0.492592 6.44747e-11 Force max component initial, final = 0.460976 4.86146e-11 Final line search alpha, max atom move = 1 4.86146e-11 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76031 | 0.76031 | 0.76031 | 0.0 | 78.95 Neigh | 0.069892 | 0.069892 | 0.069892 | 0.0 | 7.26 Comm | 0.033946 | 0.033946 | 0.033946 | 0.0 | 3.52 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.14 Other | | 0.09727 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 198 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709842 -390.39945 -390.39945 170.50358 143.35717 11.177831 356.97574 -390.39945 0 709900 -390.40146 -390.40146 -48.282555 -34.145723 -47.052373 -63.649568 -390.40146 0 710000 -390.40158 -390.40158 -21.438797 -13.882262 -24.285258 -26.14887 -390.40158 0 710100 -390.4016 -390.4016 0.46001278 0.67669002 0.3232174 0.38013092 -390.4016 0 710200 -390.4016 -390.4016 -0.087139491 0.22532949 -0.63059113 0.14384317 -390.4016 0 710300 -390.4016 -390.4016 -0.064207205 -0.18330979 -0.37314816 0.36383634 -390.4016 0 710400 -390.4016 -390.4016 -0.0084469536 -0.008503323 -0.0091750626 -0.0076624753 -390.4016 0 710500 -390.4016 -390.4016 0.061731532 0.24427017 -0.0019152154 -0.057160354 -390.4016 0 710600 -390.4016 -390.4016 -0.0055719823 0.0059612457 -0.00077964828 -0.021897544 -390.4016 0 710700 -390.4016 -390.4016 0.0012513499 -0.00018558869 0.0035221934 0.00041744512 -390.4016 0 710800 -390.4016 -390.4016 1.3643637e-05 0.0001665638 6.5114065e-05 -0.00019074696 -390.4016 0 710900 -390.4016 -390.4016 -4.3781349e-07 -5.4432609e-07 -5.1681213e-07 -2.5230227e-07 -390.4016 0 711000 -390.4016 -390.4016 -9.5299472e-08 -1.9372206e-07 -1.2476396e-08 -7.9699964e-08 -390.4016 0 711032 -390.4016 -390.4016 5.5247544e-09 4.4273727e-08 2.7461089e-08 -5.5160552e-08 -390.4016 0 Loop time of 0.90321 on 1 procs for 1190 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399452303 -390.401601679 -390.401601679 Force two-norm initial, final = 0.481615 9.18298e-11 Force max component initial, final = 0.430238 6.64719e-11 Final line search alpha, max atom move = 1 6.64719e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.711 | 0.711 | 0.711 | 0.0 | 78.72 Neigh | 0.0682 | 0.0682 | 0.0682 | 0.0 | 7.55 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 3.56 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.14 Other | | 0.09032 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 190 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711032 -390.38368 -390.38368 152.10344 143.95616 4.8716358 307.48252 -390.38368 0 711100 -390.38518 -390.38518 -18.908455 -23.990192 -36.389027 3.6538545 -390.38518 0 711200 -390.38524 -390.38524 -10.336554 -8.7842806 -13.777043 -8.4483387 -390.38524 0 711300 -390.38526 -390.38526 -1.3570612 -2.2969203 -2.1195311 0.34526779 -390.38526 0 711400 -390.38526 -390.38526 -0.26022399 -0.94201384 -0.45886091 0.62020278 -390.38526 0 711500 -390.38526 -390.38526 0.033873037 0.023908164 0.034283238 0.043427709 -390.38526 0 711600 -390.38526 -390.38526 0.1219484 0.092884504 0.26021854 0.012742149 -390.38526 0 711700 -390.38526 -390.38526 0.026941325 0.026894395 0.017815648 0.03611393 -390.38526 0 711795 -390.38526 -390.38526 -0.0051500311 0.0082661927 -0.015822398 -0.0078938878 -390.38526 0 Loop time of 0.569935 on 1 procs for 763 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.383684427 -390.385256443 -390.385256443 Force two-norm initial, final = 0.423283 2.96074e-05 Force max component initial, final = 0.370706 1.90844e-05 Final line search alpha, max atom move = 1 1.90844e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4414 | 0.4414 | 0.4414 | 0.0 | 77.45 Neigh | 0.051522 | 0.051522 | 0.051522 | 0.0 | 9.04 Comm | 0.020442 | 0.020442 | 0.020442 | 0.0 | 3.59 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.14 Other | | 0.05562 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711795 -390.37232 -390.37232 118.00087 93.667253 -3.363442 263.69878 -390.37232 0 711800 -390.37244 -390.37244 -190.21633 -151.18752 -329.94682 -89.514651 -390.37244 0 711900 -390.37343 -390.37343 13.415394 13.026646 15.378651 11.840885 -390.37343 0 712000 -390.37349 -390.37349 4.7355797 -2.8449602 11.558851 5.4928481 -390.37349 0 712100 -390.37349 -390.37349 1.224096 2.3257812 -0.81799706 2.1645039 -390.37349 0 712200 -390.37349 -390.37349 0.88550753 0.47597284 0.73817957 1.4423702 -390.37349 0 712300 -390.37349 -390.37349 -0.10746465 0.01103065 -0.070438182 -0.26298642 -390.37349 0 712400 -390.37349 -390.37349 0.57213568 0.69348152 0.9210218 0.10190373 -390.37349 0 712500 -390.37349 -390.37349 -0.014530027 -0.012239133 0.0020730319 -0.033423981 -390.37349 0 712600 -390.37349 -390.37349 0.0021605248 0.02180925 -0.08860381 0.073276135 -390.37349 0 712607 -390.37349 -390.37349 -0.015054884 -0.01419733 -0.021966641 -0.0090006817 -390.37349 0 Loop time of 0.616431 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37232456 -390.373488566 -390.373488566 Force two-norm initial, final = 0.347917 4.18369e-05 Force max component initial, final = 0.318005 2.65012e-05 Final line search alpha, max atom move = 1 2.65012e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48323 | 0.48323 | 0.48323 | 0.0 | 78.39 Neigh | 0.048843 | 0.048843 | 0.048843 | 0.0 | 7.92 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 3.56 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.13 Other | | 0.06141 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712607 -390.36585 -390.36585 124.17161 141.61145 0.66713786 230.23623 -390.36585 0 712700 -390.36657 -390.36657 23.471662 23.736308 24.215044 22.463633 -390.36657 0 712800 -390.36664 -390.36664 -1.2905705 3.0418213 -9.1651639 2.2516312 -390.36664 0 712900 -390.36665 -390.36665 3.7603387 -2.4095794 16.715888 -3.025293 -390.36665 0 713000 -390.36665 -390.36665 -0.094191441 0.38262745 -1.054294 0.38909223 -390.36665 0 713100 -390.36665 -390.36665 0.0083598794 -0.013434846 0.054167119 -0.015652636 -390.36665 0 713200 -390.36665 -390.36665 -0.70541248 -2.1618424 -0.86951001 0.91511499 -390.36665 0 713300 -390.36665 -390.36665 -0.038164448 0.061587562 -0.046671768 -0.12940914 -390.36665 0 713400 -390.36665 -390.36665 -0.028681141 0.021807395 -0.060197273 -0.047653546 -390.36665 0 713500 -390.36665 -390.36665 0.0047803712 0.0062347954 0.0018212178 0.0062851005 -390.36665 0 713600 -390.36665 -390.36665 0.0002359202 -0.00015647237 0.00090165686 -3.7423902e-05 -390.36665 0 713700 -390.36665 -390.36665 -0.00025244111 0.00056866473 -0.00048326795 -0.0008427201 -390.36665 0 713715 -390.36665 -390.36665 -2.9710536e-05 0.00015383491 -0.00040038586 0.00015741934 -390.36665 0 Loop time of 0.84087 on 1 procs for 1108 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36585496 -390.3666483 -390.3666483 Force two-norm initial, final = 0.332372 5.53076e-07 Force max component initial, final = 0.277733 4.8317e-07 Final line search alpha, max atom move = 1 4.8317e-07 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66668 | 0.66668 | 0.66668 | 0.0 | 79.28 Neigh | 0.053575 | 0.053575 | 0.053575 | 0.0 | 6.37 Comm | 0.033561 | 0.033561 | 0.033561 | 0.0 | 3.99 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.14 Other | | 0.08571 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 153 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713715 -390.36473 -390.36473 109.75415 124.5986 8.5867955 196.07706 -390.36473 0 713800 -390.36506 -390.36506 -10.110972 -19.581387 15.491384 -26.242913 -390.36506 0 713900 -390.3651 -390.3651 11.42643 8.838808 16.952801 8.4876805 -390.3651 0 714000 -390.36512 -390.36512 -5.4826049 -0.78904871 -16.306252 0.64748588 -390.36512 0 714100 -390.36513 -390.36513 0.41015258 -0.21185394 1.783712 -0.34140031 -390.36513 0 714200 -390.36513 -390.36513 -0.5196958 -0.81596934 0.13105734 -0.87417539 -390.36513 0 714300 -390.36513 -390.36513 1.9340424 2.0156921 0.47360024 3.3128349 -390.36513 0 714400 -390.36513 -390.36513 0.49504679 1.0994322 -0.50402947 0.88973762 -390.36513 0 714500 -390.36513 -390.36513 -0.161364 -0.057672288 -0.33198601 -0.094433692 -390.36513 0 714600 -390.36513 -390.36513 0.0040169909 -0.00023706805 0.037215446 -0.024927405 -390.36513 0 714700 -390.36513 -390.36513 -0.0057230747 -0.040550756 -0.045780952 0.069162484 -390.36513 0 714800 -390.36513 -390.36513 0.021505639 0.020251903 0.0095828319 0.034682183 -390.36513 0 714900 -390.36513 -390.36513 0.0006820462 -0.00045434725 -0.0014698572 0.003970343 -390.36513 0 715000 -390.36513 -390.36513 -5.8859686e-05 -4.2241684e-05 -8.565642e-05 -4.8680954e-05 -390.36513 0 715082 -390.36513 -390.36513 -1.0203231e-05 1.7854126e-05 -3.5059106e-05 -1.3404713e-05 -390.36513 0 Loop time of 1.08195 on 1 procs for 1367 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.364727325 -390.365129636 -390.365129636 Force two-norm initial, final = 0.283907 5.36018e-08 Force max component initial, final = 0.236593 4.23149e-08 Final line search alpha, max atom move = 1 4.23149e-08 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84998 | 0.84998 | 0.84998 | 0.0 | 78.56 Neigh | 0.081868 | 0.081868 | 0.081868 | 0.0 | 7.57 Comm | 0.041741 | 0.041741 | 0.041741 | 0.0 | 3.86 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.03 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.14 Other | | 0.1066 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715082 -390.36434 -390.36434 1.0584932 4.3989562 -12.647069 11.423593 -390.36434 0 715100 -390.36435 -390.36435 2.9268969 2.394328 4.1933066 2.193056 -390.36435 0 715200 -390.36435 -390.36435 -0.034086764 -0.030669195 -0.016446723 -0.055144373 -390.36435 0 715296 -390.36435 -390.36435 -0.016164644 0.0029254644 0.0011586819 -0.052578079 -390.36435 0 Loop time of 0.148544 on 1 procs for 214 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.364343176 -390.364347382 -390.364347382 Force two-norm initial, final = 0.0226247 6.71619e-05 Force max component initial, final = 0.0152633 6.34548e-05 Final line search alpha, max atom move = 1 6.34548e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12084 | 0.12084 | 0.12084 | 0.0 | 81.35 Neigh | 0.0046225 | 0.0046225 | 0.0046225 | 0.0 | 3.11 Comm | 0.0073538 | 0.0073538 | 0.0073538 | 0.0 | 4.95 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.03 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.14 Other | | 0.01548 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715296 -390.36296 -390.36296 -9.8965979 9.2003193 -8.4225262 -30.467587 -390.36296 0 715300 -390.36296 -390.36296 -3.7983596 -23.824133 6.6760595 5.7529947 -390.36296 0 715400 -390.36299 -390.36299 -1.6043492 -4.7789025 5.4062844 -5.4404294 -390.36299 0 715500 -390.36299 -390.36299 0.91081596 0.39566741 1.735909 0.60087145 -390.36299 0 715600 -390.36299 -390.36299 0.059781269 0.018165841 0.030676453 0.13050151 -390.36299 0 715700 -390.36299 -390.36299 0.025444689 0.036005748 0.052905532 -0.012577214 -390.36299 0 715800 -390.36299 -390.36299 -0.02557037 -0.045620916 -0.0054381102 -0.025652085 -390.36299 0 715900 -390.36299 -390.36299 0.0020213893 0.013818378 -0.0075276404 -0.00022656937 -390.36299 0 716000 -390.36299 -390.36299 0.0057840162 0.026631966 -0.0031557535 -0.0061241638 -390.36299 0 716100 -390.36299 -390.36299 0.0056640932 0.01563307 -0.0053336689 0.0066928784 -390.36299 0 716200 -390.36299 -390.36299 -0.00043228409 -0.00019541147 -0.00015376719 -0.00094767363 -390.36299 0 716300 -390.36299 -390.36299 -0.00064492951 -0.00012811079 -0.0010007076 -0.00080597009 -390.36299 0 716345 -390.36299 -390.36299 0.00018315492 0.0006720219 0.00018696475 -0.0003095219 -390.36299 0 Loop time of 0.725136 on 1 procs for 1049 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362962848 -390.362987274 -390.362987274 Force two-norm initial, final = 0.0414089 9.72083e-07 Force max component initial, final = 0.0367705 8.10997e-07 Final line search alpha, max atom move = 1 8.10997e-07 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61127 | 0.61127 | 0.61127 | 0.0 | 84.30 Neigh | 0.010146 | 0.010146 | 0.010146 | 0.0 | 1.40 Comm | 0.023909 | 0.023909 | 0.023909 | 0.0 | 3.30 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.03 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.15 Other | | 0.07853 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716345 -390.36327 -390.36327 -93.934795 -159.10999 -9.3120872 -113.38231 -390.36327 0 716400 -390.36351 -390.36351 1.2431401 -2.9529923 9.3126351 -2.6302224 -390.36351 0 716500 -390.36353 -390.36353 -0.51717718 -2.4339803 3.3444651 -2.4620163 -390.36353 0 716600 -390.36353 -390.36353 -0.40446477 0.18547755 -1.5214746 0.12260272 -390.36353 0 716700 -390.36353 -390.36353 0.021199497 -0.083993281 0.22861476 -0.081022987 -390.36353 0 716800 -390.36353 -390.36353 0.02391383 0.021475768 -0.0043134896 0.054579211 -390.36353 0 716900 -390.36353 -390.36353 0.056910706 0.11084862 0.062086608 -0.0022031115 -390.36353 0 717000 -390.36353 -390.36353 0.047724018 0.068123763 0.047969412 0.027078878 -390.36353 0 717100 -390.36353 -390.36353 -0.0044403345 0.0020373926 -0.0004965315 -0.014861865 -390.36353 0 717200 -390.36353 -390.36353 -0.0013310113 0.0024499552 -0.00060970376 -0.0058332853 -390.36353 0 717244 -390.36353 -390.36353 -0.00020106519 0.00030230287 -0.00038407363 -0.00052142481 -390.36353 0 Loop time of 0.660863 on 1 procs for 899 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363267265 -390.363533913 -390.363533913 Force two-norm initial, final = 0.240299 9.48092e-07 Force max component initial, final = 0.192021 6.29206e-07 Final line search alpha, max atom move = 1 6.29206e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54679 | 0.54679 | 0.54679 | 0.0 | 82.74 Neigh | 0.018518 | 0.018518 | 0.018518 | 0.0 | 2.80 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 3.42 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.14 Other | | 0.07185 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717244 -390.36757 -390.36757 -86.563435 -110.76262 -4.88392 -144.04377 -390.36757 0 717300 -390.36797 -390.36797 9.2673817 19.393283 -7.248475 15.657337 -390.36797 0 717400 -390.36799 -390.36799 -7.8828446 -6.1507186 -11.713857 -5.7839583 -390.36799 0 717500 -390.36799 -390.36799 1.4948288 2.4731799 -0.50137369 2.5126801 -390.36799 0 717600 -390.368 -390.368 -0.47106259 -0.33182535 -0.69313351 -0.3882289 -390.368 0 717700 -390.368 -390.368 -0.13942608 -0.46371887 -0.74422247 0.78966308 -390.368 0 717800 -390.368 -390.368 0.10483211 0.11337581 0.13198583 0.0691347 -390.368 0 717900 -390.368 -390.368 0.016177766 0.051458961 0.010941648 -0.013867312 -390.368 0 717955 -390.368 -390.368 0.0097523878 0.0081983223 0.013977992 0.007080849 -390.368 0 Loop time of 0.523856 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.367567679 -390.367995815 -390.367995815 Force two-norm initial, final = 0.227531 2.78844e-05 Force max component initial, final = 0.173811 1.68634e-05 Final line search alpha, max atom move = 1 1.68634e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42716 | 0.42716 | 0.42716 | 0.0 | 81.54 Neigh | 0.021663 | 0.021663 | 0.021663 | 0.0 | 4.14 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 3.43 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.04 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.14 Other | | 0.05611 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717955 -390.37492 -390.37492 -73.51266 -69.704013 2.9314371 -153.7654 -390.37492 0 718000 -390.37549 -390.37549 -5.2239505 0.77285911 -15.160104 -1.2846063 -390.37549 0 718100 -390.37554 -390.37554 3.2931689 0.73224122 7.3516973 1.7955682 -390.37554 0 718200 -390.37555 -390.37555 -1.1804983 4.5900629 -8.3697068 0.23814907 -390.37555 0 718300 -390.37555 -390.37555 0.2370615 0.070515804 0.5821185 0.058550191 -390.37555 0 718400 -390.37555 -390.37555 -1.9678321 -2.0617157 -2.3618351 -1.4799454 -390.37555 0 718500 -390.37556 -390.37556 0.52726993 0.98897042 0.47825572 0.11458365 -390.37556 0 718600 -390.37556 -390.37556 0.093520943 0.16678898 0.054790553 0.058983291 -390.37556 0 718700 -390.37556 -390.37556 0.060552121 -0.042904701 0.20955229 0.015008778 -390.37556 0 718800 -390.37556 -390.37556 0.032104007 0.054114799 0.039514807 0.0026824136 -390.37556 0 718862 -390.37556 -390.37556 0.0015498052 0.0033220386 0.0031246669 -0.0017972898 -390.37556 0 Loop time of 0.6575 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374921839 -390.375555049 -390.375555049 Force two-norm initial, final = 0.215502 7.88167e-06 Force max component initial, final = 0.185519 4.00744e-06 Final line search alpha, max atom move = 1 4.00744e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53648 | 0.53648 | 0.53648 | 0.0 | 81.59 Neigh | 0.027824 | 0.027824 | 0.027824 | 0.0 | 4.23 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 3.44 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.14 Other | | 0.0695 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718862 -390.3861 -390.3861 -121.578 -154.57606 -10.312731 -199.84521 -390.3861 0 718900 -390.38709 -390.38709 -8.9644699 -7.82551 -11.023844 -8.0440556 -390.38709 0 719000 -390.38719 -390.38719 -10.73197 -9.380139 -12.981603 -9.8341685 -390.38719 0 719100 -390.3872 -390.3872 -1.7355404 -1.9902081 -4.7087261 1.4923131 -390.3872 0 719200 -390.3872 -390.3872 0.10764486 -1.3808638 -2.7507587 4.454557 -390.3872 0 719300 -390.3872 -390.3872 0.37979392 0.40864479 0.24016527 0.49057171 -390.3872 0 719400 -390.3872 -390.3872 -0.22329503 -0.52021893 0.049048699 -0.19871487 -390.3872 0 719475 -390.3872 -390.3872 -0.0032606103 -0.0038743664 -0.0051351858 -0.00077227873 -390.3872 0 Loop time of 0.44785 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.386102721 -390.387200439 -390.387200439 Force two-norm initial, final = 0.318764 1.79553e-05 Force max component initial, final = 0.241066 6.1922e-06 Final line search alpha, max atom move = 1 6.1922e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35741 | 0.35741 | 0.35741 | 0.0 | 79.80 Neigh | 0.02822 | 0.02822 | 0.02822 | 0.0 | 6.30 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 3.50 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.13 Other | | 0.04585 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719475 -390.40335 -390.40335 -108.49413 -114.82751 -3.7140161 -206.94088 -390.40335 0 719500 -390.4044 -390.4044 -9.0076047 -55.432731 4.6394838 23.770433 -390.4044 0 719600 -390.40451 -390.40451 11.867224 9.9202134 13.787543 11.893915 -390.40451 0 719700 -390.40452 -390.40452 -5.1605697 -9.2814687 -7.2811268 1.0808865 -390.40452 0 719800 -390.40452 -390.40452 0.030752097 -0.55069657 -0.72531669 1.3682696 -390.40452 0 719900 -390.40452 -390.40452 0.047900619 0.065463322 0.10996801 -0.031729474 -390.40452 0 720000 -390.40452 -390.40452 0.002030452 -0.058081052 0.10897028 -0.044797867 -390.40452 0 720100 -390.40452 -390.40452 -0.093749491 -0.15479208 0.026517524 -0.15297392 -390.40452 0 720200 -390.40452 -390.40452 -0.013067561 -0.012258423 -0.0064827421 -0.020461519 -390.40452 0 720269 -390.40452 -390.40452 0.00068202248 0.0039478275 -0.0034651243 0.0015633642 -390.40452 0 Loop time of 0.586873 on 1 procs for 794 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.403353904 -390.40452257 -390.40452257 Force two-norm initial, final = 0.303137 7.18846e-06 Force max component initial, final = 0.249558 4.76021e-06 Final line search alpha, max atom move = 1 4.76021e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46107 | 0.46107 | 0.46107 | 0.0 | 78.56 Neigh | 0.044808 | 0.044808 | 0.044808 | 0.0 | 7.64 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 3.56 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.15 Other | | 0.05907 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720269 -390.42412 -390.42412 -69.430058 -50.298978 14.455108 -172.4463 -390.42412 0 720300 -390.42523 -390.42523 5.3078462 -4.0090979 -24.793313 44.725949 -390.42523 0 720400 -390.42531 -390.42531 1.4919386 3.3776003 0.94455681 0.1536588 -390.42531 0 720500 -390.42532 -390.42532 -0.6106935 -1.880087 0.097791836 -0.049785324 -390.42532 0 720600 -390.42533 -390.42533 0.09220383 0.16646387 0.092870441 0.017277181 -390.42533 0 720700 -390.42533 -390.42533 0.98966567 0.70406863 0.66192703 1.6030014 -390.42533 0 720800 -390.42533 -390.42533 -0.026803239 -0.043792242 0.081182747 -0.11780022 -390.42533 0 720900 -390.42533 -390.42533 0.081145822 0.055071983 0.021439881 0.1669256 -390.42533 0 721000 -390.42533 -390.42533 0.022977555 0.044755919 0.027253234 -0.003076487 -390.42533 0 721100 -390.42533 -390.42533 -0.0067660138 -0.0044543759 -0.0072395869 -0.0086040785 -390.42533 0 721200 -390.42533 -390.42533 0.00048399639 -0.00033442204 0.0018743312 -8.7919992e-05 -390.42533 0 721300 -390.42533 -390.42533 -8.9620679e-05 -8.3971692e-05 -0.00035967556 0.00017478521 -390.42533 0 721316 -390.42533 -390.42533 4.1835262e-05 -0.00025127141 -9.7809718e-06 0.00038655817 -390.42533 0 Loop time of 0.772878 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424120006 -390.425325537 -390.425325537 Force two-norm initial, final = 0.238676 6.30061e-07 Force max component initial, final = 0.207921 4.66129e-07 Final line search alpha, max atom move = 1 4.66129e-07 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61309 | 0.61309 | 0.61309 | 0.0 | 79.33 Neigh | 0.051161 | 0.051161 | 0.051161 | 0.0 | 6.62 Comm | 0.027473 | 0.027473 | 0.027473 | 0.0 | 3.55 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.14 Other | | 0.07984 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721316 -390.44642 -390.44642 -79.774574 -27.392168 22.661744 -234.5933 -390.44642 0 721400 -390.44811 -390.44811 12.179278 -7.1588083 12.455198 31.241445 -390.44811 0 721500 -390.44819 -390.44819 -2.3609767 -3.6404093 -0.80390704 -2.6386137 -390.44819 0 721600 -390.44821 -390.44821 -6.3456432 -11.662627 -4.7239815 -2.6503207 -390.44821 0 721700 -390.44821 -390.44821 -0.91579894 -0.58655288 -0.84235537 -1.3184886 -390.44821 0 721800 -390.44821 -390.44821 -0.48378271 -1.3179576 0.82683266 -0.96022324 -390.44821 0 721900 -390.44821 -390.44821 -1.1021982 -1.1961507 -1.0872927 -1.023151 -390.44821 0 722000 -390.44821 -390.44821 0.025021899 0.051336834 0.024169991 -0.00044112796 -390.44821 0 722100 -390.44821 -390.44821 0.012812382 0.0021455653 0.024592672 0.01169891 -390.44821 0 722200 -390.44821 -390.44821 0.024724142 0.016183687 0.016945098 0.04104364 -390.44821 0 722267 -390.44821 -390.44821 -0.00015845406 0.00031770907 -0.00028819562 -0.00050487564 -390.44821 0 Loop time of 0.760249 on 1 procs for 951 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446415281 -390.448210959 -390.448210959 Force two-norm initial, final = 0.302176 1.42217e-06 Force max component initial, final = 0.282803 6.08765e-07 Final line search alpha, max atom move = 1 6.08765e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58996 | 0.58996 | 0.58996 | 0.0 | 77.60 Neigh | 0.062372 | 0.062372 | 0.062372 | 0.0 | 8.20 Comm | 0.026271 | 0.026271 | 0.026271 | 0.0 | 3.46 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.13 Other | | 0.08051 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 170 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722267 -390.47153 -390.47153 -60.269 12.971543 38.67133 -232.44987 -390.47153 0 722300 -390.47265 -390.47265 -19.898552 -11.980367 -26.73346 -20.981827 -390.47265 0 722400 -390.4728 -390.4728 -6.3758432 -7.2551812 -6.2104215 -5.6619269 -390.4728 0 722500 -390.47281 -390.47281 0.30705229 0.29400361 0.034383935 0.59276932 -390.47281 0 722600 -390.47281 -390.47281 -0.30144144 -0.29171095 -0.27640195 -0.33621142 -390.47281 0 722700 -390.47281 -390.47281 -0.014895338 0.040110813 0.012005418 -0.096802244 -390.47281 0 722800 -390.47281 -390.47281 0.076593238 0.086223051 0.079369521 0.064187143 -390.47281 0 722900 -390.47281 -390.47281 0.028989951 0.025905681 0.0091288336 0.051935338 -390.47281 0 723000 -390.47281 -390.47281 0.0093804982 0.0017887895 0.021693725 0.0046589798 -390.47281 0 723100 -390.47281 -390.47281 1.2012804e-05 -3.6682771e-05 3.4727318e-05 3.7993865e-05 -390.47281 0 723200 -390.47281 -390.47281 6.3393713e-06 3.2994165e-06 5.2322555e-06 1.0486442e-05 -390.47281 0 723300 -390.47281 -390.47281 7.3274937e-07 6.2100242e-07 9.7224431e-07 6.0500139e-07 -390.47281 0 723400 -390.47281 -390.47281 2.5773387e-09 -6.3438483e-09 5.6090135e-09 8.4668508e-09 -390.47281 0 723403 -390.47281 -390.47281 -6.0626545e-09 -1.5132446e-08 -1.8931431e-08 1.5875914e-08 -390.47281 0 Loop time of 0.732116 on 1 procs for 1136 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47152621 -390.472807887 -390.472807887 Force two-norm initial, final = 0.296849 4.39911e-11 Force max component initial, final = 0.280128 2.28053e-11 Final line search alpha, max atom move = 1 2.28053e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60303 | 0.60303 | 0.60303 | 0.0 | 82.37 Neigh | 0.025412 | 0.025412 | 0.025412 | 0.0 | 3.47 Comm | 0.02503 | 0.02503 | 0.02503 | 0.0 | 3.42 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.14 Other | | 0.07737 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 81 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723403 -390.49324 -390.49324 -41.488208 36.438197 57.965123 -218.86794 -390.49324 0 723500 -390.49393 -390.49393 8.9412931 5.1921962 7.3558383 14.275845 -390.49393 0 723600 -390.49394 -390.49394 -4.3974791 -3.335519 -5.0720354 -4.7848829 -390.49394 0 723700 -390.49394 -390.49394 0.40179516 0.68317485 -0.064062327 0.58627296 -390.49394 0 723800 -390.49394 -390.49394 -0.056775322 -0.087976433 -0.022220029 -0.060129502 -390.49394 0 723900 -390.49394 -390.49394 0.0018525325 -0.0043858979 0.0015704587 0.0083730368 -390.49394 0 724000 -390.49394 -390.49394 0.0018954749 -0.0075210794 0.011667613 0.0015398911 -390.49394 0 724100 -390.49394 -390.49394 0.00016328728 0.0004354688 0.00042218983 -0.00036779678 -390.49394 0 724200 -390.49394 -390.49394 -0.00023797374 -2.0377791e-05 -0.00070073811 7.1946799e-06 -390.49394 0 724291 -390.49394 -390.49394 -0.00018999722 -0.00011369198 -0.00040253295 -5.3766729e-05 -390.49394 0 Loop time of 0.574813 on 1 procs for 888 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493236473 -390.493938224 -390.493938224 Force two-norm initial, final = 0.282997 5.13118e-07 Force max component initial, final = 0.263698 4.8487e-07 Final line search alpha, max atom move = 1 4.8487e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47083 | 0.47083 | 0.47083 | 0.0 | 81.91 Neigh | 0.022942 | 0.022942 | 0.022942 | 0.0 | 3.99 Comm | 0.019794 | 0.019794 | 0.019794 | 0.0 | 3.44 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.14 Other | | 0.06031 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724291 -390.50577 -390.50577 11.808759 62.480606 88.779277 -115.83361 -390.50577 0 724300 -390.50584 -390.50584 -8.0806766 -8.9685861 -6.3150547 -8.9583892 -390.50584 0 724400 -390.5059 -390.5059 -3.8951513 -2.5912401 -9.0758751 -0.018338753 -390.5059 0 724500 -390.5059 -390.5059 1.807652 1.8266238 1.5508984 2.0454338 -390.5059 0 724600 -390.50591 -390.50591 -0.97394559 -1.2284064 -1.3857287 -0.30770175 -390.50591 0 724700 -390.50591 -390.50591 0.1355744 0.23614596 0.130697 0.03988025 -390.50591 0 724800 -390.50591 -390.50591 -0.1699432 -0.20756514 -0.18208288 -0.12018159 -390.50591 0 724900 -390.50591 -390.50591 0.002517698 0.010504326 -0.0020208771 -0.00093035489 -390.50591 0 724963 -390.50591 -390.50591 -0.00086803064 -0.0019211702 -0.00038709539 -0.00029582631 -390.50591 0 Loop time of 0.445371 on 1 procs for 672 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505771075 -390.505905729 -390.505905729 Force two-norm initial, final = 0.191898 2.77364e-06 Force max component initial, final = 0.139545 2.31408e-06 Final line search alpha, max atom move = 1 2.31408e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37258 | 0.37258 | 0.37258 | 0.0 | 83.66 Neigh | 0.012211 | 0.012211 | 0.012211 | 0.0 | 2.74 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 3.26 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.14 Other | | 0.04531 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724963 -390.50516 -390.50516 36.064143 31.551059 31.136903 45.504467 -390.50516 0 725000 -390.5053 -390.5053 2.419458 -3.1770163 6.4014549 4.0339354 -390.5053 0 725100 -390.50531 -390.50531 -1.3756471 -2.6125995 -0.97154028 -0.54280144 -390.50531 0 725200 -390.50531 -390.50531 0.14960907 -0.1111811 0.13880521 0.42120309 -390.50531 0 725300 -390.50531 -390.50531 -0.018472834 -0.0091819537 -0.024525166 -0.021711382 -390.50531 0 725313 -390.50531 -390.50531 0.048749857 0.077931689 0.042620143 0.02569774 -390.50531 0 Loop time of 0.218768 on 1 procs for 350 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505162265 -390.505308068 -390.505308068 Force two-norm initial, final = 0.0855187 0.000122352 Force max component initial, final = 0.0548176 9.3887e-05 Final line search alpha, max atom move = 1 9.3887e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17571 | 0.17571 | 0.17571 | 0.0 | 80.32 Neigh | 0.013589 | 0.013589 | 0.013589 | 0.0 | 6.21 Comm | 0.0076339 | 0.0076339 | 0.0076339 | 0.0 | 3.49 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.13 Other | | 0.02149 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725313 -390.48972 -390.48972 89.682384 29.833011 14.667384 224.54676 -390.48972 0 725400 -390.49073 -390.49073 1.6346766 5.0453017 1.0790783 -1.2203502 -390.49073 0 725500 -390.49075 -390.49075 1.1807556 1.2016317 1.8846751 0.45595999 -390.49075 0 725600 -390.49075 -390.49075 0.15071517 0.23046621 -1.7578573 1.9795366 -390.49075 0 725700 -390.49075 -390.49075 -0.13762968 -0.37930602 -0.067893471 0.034310444 -390.49075 0 725800 -390.49075 -390.49075 -0.029380904 -0.12147713 -0.040371793 0.073706207 -390.49075 0 725900 -390.49075 -390.49075 -0.053658715 -0.033593304 -0.084096873 -0.043285966 -390.49075 0 726000 -390.49075 -390.49075 -0.0013912265 -0.0030525531 -0.00082647776 -0.00029464869 -390.49075 0 726100 -390.49075 -390.49075 -0.0035718797 -0.0035209686 -0.0034977305 -0.0036969402 -390.49075 0 726108 -390.49075 -390.49075 0.0046971589 0.0052500621 0.0029835853 0.0058578292 -390.49075 0 Loop time of 0.508517 on 1 procs for 795 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489720893 -390.490754642 -390.490754642 Force two-norm initial, final = 0.289574 1.03518e-05 Force max component initial, final = 0.27052 7.05616e-06 Final line search alpha, max atom move = 1 7.05616e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4112 | 0.4112 | 0.4112 | 0.0 | 80.86 Neigh | 0.02514 | 0.02514 | 0.02514 | 0.0 | 4.94 Comm | 0.018475 | 0.018475 | 0.018475 | 0.0 | 3.63 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.14 Other | | 0.05286 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726108 -390.4637 -390.4637 112.42105 30.24567 19.669817 287.34768 -390.4637 0 726200 -390.46576 -390.46576 -5.1265019 -6.6967391 -13.253133 4.570366 -390.46576 0 726300 -390.46579 -390.46579 0.42901573 0.055672097 0.19085375 1.0405213 -390.46579 0 726400 -390.46579 -390.46579 0.72230571 0.90908501 0.8909754 0.36685672 -390.46579 0 726500 -390.46579 -390.46579 -0.021682668 -0.30918721 0.090892524 0.15324668 -390.46579 0 726600 -390.46579 -390.46579 0.029022989 -0.1133117 0.060053674 0.14032699 -390.46579 0 726700 -390.46579 -390.46579 0.038341895 0.020201706 0.027257395 0.067566584 -390.46579 0 726800 -390.46579 -390.46579 -0.021764408 0.0041608809 -0.054774057 -0.014680048 -390.46579 0 726900 -390.46579 -390.46579 -0.011724097 -0.015832084 -0.014803644 -0.0045365646 -390.46579 0 726928 -390.46579 -390.46579 -2.2650539e-05 -9.8018493e-05 -3.7491934e-05 6.7558809e-05 -390.46579 0 Loop time of 0.550832 on 1 procs for 820 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463702327 -390.465791676 -390.465791676 Force two-norm initial, final = 0.374493 5.34341e-07 Force max component initial, final = 0.346232 1.27865e-07 Final line search alpha, max atom move = 1 1.27865e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43231 | 0.43231 | 0.43231 | 0.0 | 78.48 Neigh | 0.04301 | 0.04301 | 0.04301 | 0.0 | 7.81 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 3.63 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.14 Other | | 0.05461 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 137 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726928 -390.43253 -390.43253 137.22663 40.962713 28.194829 342.52234 -390.43253 0 727000 -390.43519 -390.43519 30.365413 -0.85481329 26.990036 64.961015 -390.43519 0 727100 -390.43536 -390.43536 5.8098041 6.3887829 5.9571794 5.0834499 -390.43536 0 727200 -390.4354 -390.4354 1.8105046 -1.4339296 3.6420367 3.2234066 -390.4354 0 727300 -390.4354 -390.4354 -0.17767666 -0.327505 -0.37976123 0.17423624 -390.4354 0 727400 -390.4354 -390.4354 0.69571337 0.71466547 1.5277579 -0.15528327 -390.4354 0 727500 -390.4354 -390.4354 -0.36626975 -0.018031856 -0.027066586 -1.0537108 -390.4354 0 727600 -390.4354 -390.4354 -0.014290101 -0.0034011823 0.0082607408 -0.047729861 -390.4354 0 727700 -390.4354 -390.4354 0.0041675077 0.0092747857 0.0028554569 0.00037228062 -390.4354 0 727745 -390.4354 -390.4354 0.002290359 0.0062611759 -0.0034503553 0.0040602564 -390.4354 0 Loop time of 0.628498 on 1 procs for 817 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.432532923 -390.435400358 -390.435400358 Force two-norm initial, final = 0.446815 1.98804e-05 Force max component initial, final = 0.412815 7.54966e-06 Final line search alpha, max atom move = 1 7.54966e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44033 | 0.44033 | 0.44033 | 0.0 | 70.06 Neigh | 0.10529 | 0.10529 | 0.10529 | 0.0 | 16.75 Comm | 0.02509 | 0.02509 | 0.02509 | 0.0 | 3.99 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.13 Other | | 0.05686 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 295 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727745 -390.40085 -390.40085 170.65309 66.883044 39.522178 405.55406 -390.40085 0 727800 -390.40395 -390.40395 -20.889502 -18.047833 -22.560888 -22.059784 -390.40395 0 727900 -390.40417 -390.40417 1.9248941 3.9228621 1.443541 0.40827914 -390.40417 0 728000 -390.4042 -390.4042 -0.59086643 -0.21858784 -0.77431192 -0.77969954 -390.4042 0 728100 -390.40421 -390.40421 0.20026358 0.34446059 0.50588695 -0.2495568 -390.40421 0 728200 -390.40421 -390.40421 0.065676974 0.12323607 0.03036841 0.043426438 -390.40421 0 728300 -390.40421 -390.40421 -0.51277981 -0.2013587 -0.68708049 -0.64990024 -390.40421 0 728400 -390.40421 -390.40421 -7.8123012e-05 0.022006807 0.017369387 -0.039610563 -390.40421 0 728500 -390.40421 -390.40421 -0.034002575 -0.056509308 -0.022785846 -0.022712569 -390.40421 0 728600 -390.40421 -390.40421 0.0047624726 0.0080517495 0.0069173702 -0.00068170172 -390.40421 0 728700 -390.40421 -390.40421 0.00039917994 0.00024610799 0.00033117665 0.00062025517 -390.40421 0 728800 -390.40421 -390.40421 9.643152e-05 -0.00024211616 -0.00053844085 0.0010698516 -390.40421 0 728900 -390.40421 -390.40421 -6.4306631e-05 -7.9120683e-05 -6.7066835e-05 -4.6732375e-05 -390.40421 0 729000 -390.40421 -390.40421 -1.1082219e-07 -2.2863123e-07 -8.6812423e-08 -1.7022909e-08 -390.40421 0 729100 -390.40421 -390.40421 -3.0924209e-08 -4.1683457e-08 -2.6034203e-08 -2.5054968e-08 -390.40421 0 729123 -390.40421 -390.40421 -2.1448416e-09 1.0905224e-08 -2.1048982e-09 -1.5234851e-08 -390.40421 0 Loop time of 0.956931 on 1 procs for 1378 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.400849755 -390.404207165 -390.404207165 Force two-norm initial, final = 0.526977 2.41049e-11 Force max component initial, final = 0.488945 1.83629e-11 Final line search alpha, max atom move = 1 1.83629e-11 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75663 | 0.75663 | 0.75663 | 0.0 | 79.07 Neigh | 0.066587 | 0.066587 | 0.066587 | 0.0 | 6.96 Comm | 0.034124 | 0.034124 | 0.034124 | 0.0 | 3.57 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.14 Other | | 0.09804 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 187 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729123 -390.37222 -390.37222 191.49012 99.937919 47.705772 426.82668 -390.37222 0 729200 -390.37558 -390.37558 -24.698052 18.049437 -32.281994 -59.861598 -390.37558 0 729300 -390.37583 -390.37583 2.6580887 3.0027371 2.8457059 2.1258232 -390.37583 0 729400 -390.37588 -390.37588 -7.8419688 -3.2517262 -6.9661301 -13.30805 -390.37588 0 729500 -390.37589 -390.37589 -0.35655364 -0.71511877 -0.41235929 0.057817133 -390.37589 0 729600 -390.3759 -390.3759 -0.031276767 -2.1339836 0.29597757 1.7441758 -390.3759 0 729700 -390.3759 -390.3759 0.29308572 1.1507502 0.053490006 -0.32498303 -390.3759 0 729800 -390.3759 -390.3759 0.015594357 0.015536169 0.045462494 -0.014215591 -390.3759 0 729900 -390.3759 -390.3759 -0.24345581 -0.44739596 -0.14529826 -0.1376732 -390.3759 0 730000 -390.3759 -390.3759 -0.046620762 -0.10862972 -0.16426512 0.13303255 -390.3759 0 730100 -390.3759 -390.3759 -0.0017548236 -0.0060815619 0.0022748632 -0.0014577721 -390.3759 0 730200 -390.3759 -390.3759 -0.0051063435 -0.0052806894 -0.00069098701 -0.0093473541 -390.3759 0 730210 -390.3759 -390.3759 -0.00015179989 -0.00019617186 -0.00030393543 4.4707609e-05 -390.3759 0 Loop time of 0.904434 on 1 procs for 1087 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372215342 -390.375896433 -390.375896433 Force two-norm initial, final = 0.55789 1.58293e-06 Force max component initial, final = 0.514757 4.74071e-07 Final line search alpha, max atom move = 1 4.74071e-07 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70174 | 0.70174 | 0.70174 | 0.0 | 77.59 Neigh | 0.091402 | 0.091402 | 0.091402 | 0.0 | 10.11 Comm | 0.029726 | 0.029726 | 0.029726 | 0.0 | 3.29 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.11 Other | | 0.08038 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 266 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730210 -390.36657 -390.36657 101.25169 45.351017 30.792912 227.61115 -390.36657 0 730300 -390.36721 -390.36721 -7.3099315 -14.033863 -6.3517843 -1.5441471 -390.36721 0 730400 -390.36723 -390.36723 -1.2363005 -1.9056305 -0.98127485 -0.8219961 -390.36723 0 730500 -390.36724 -390.36724 -0.14977318 -8.6183734 1.5121952 6.6568587 -390.36724 0 730600 -390.36725 -390.36725 -2.1428772 -4.4693875 -2.1855362 0.22629203 -390.36725 0 730700 -390.36725 -390.36725 -0.56690868 -1.3590515 -0.15600661 -0.18566788 -390.36725 0 730800 -390.36725 -390.36725 -0.021206507 -0.088644398 0.08563394 -0.060609064 -390.36725 0 730900 -390.36725 -390.36725 0.04234842 0.081537201 -0.041304449 0.086812507 -390.36725 0 731000 -390.36725 -390.36725 -0.012429772 -0.015819022 0.015358442 -0.036828735 -390.36725 0 731100 -390.36725 -390.36725 0.033478817 0.031624714 0.034256177 0.034555562 -390.36725 0 731200 -390.36725 -390.36725 -0.00078926653 0.0013250735 -0.0017187186 -0.0019741545 -390.36725 0 731300 -390.36725 -390.36725 -0.00029764315 -0.00073283345 0.00014258606 -0.00030268208 -390.36725 0 731400 -390.36725 -390.36725 -6.5350972e-05 -9.318477e-05 -6.5963889e-05 -3.6904257e-05 -390.36725 0 731476 -390.36725 -390.36725 -1.9335006e-05 -1.8440713e-05 -1.5252359e-05 -2.4311948e-05 -390.36725 0 Loop time of 0.930628 on 1 procs for 1266 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366573892 -390.367253183 -390.367253183 Force two-norm initial, final = 0.289969 4.1518e-08 Force max component initial, final = 0.27464 2.93318e-08 Final line search alpha, max atom move = 1 2.93318e-08 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70467 | 0.70467 | 0.70467 | 0.0 | 75.72 Neigh | 0.095041 | 0.095041 | 0.095041 | 0.0 | 10.21 Comm | 0.035928 | 0.035928 | 0.035928 | 0.0 | 3.86 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.13 Other | | 0.09357 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 230 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731476 -390.34441 -390.34441 171.64548 133.56154 41.357176 340.01772 -390.34441 0 731500 -390.34644 -390.34644 -8.6793396 36.464587 -10.178984 -52.323622 -390.34644 0 731600 -390.3468 -390.3468 -0.66590335 -6.4245568 -0.10061853 4.5274652 -390.3468 0 731700 -390.34684 -390.34684 1.1507791 3.584485 0.71569356 -0.8478413 -390.34684 0 731800 -390.34685 -390.34685 5.8524557 5.579243 5.0432749 6.9348493 -390.34685 0 731900 -390.34686 -390.34686 -0.051990415 -0.03224465 -0.031695169 -0.092031424 -390.34686 0 732000 -390.34686 -390.34686 -0.55568215 -0.52986021 -0.34784924 -0.789337 -390.34686 0 732060 -390.34686 -390.34686 0.0062509783 0.02214188 -0.0025439372 -0.0008450079 -390.34686 0 Loop time of 0.443661 on 1 procs for 584 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344407745 -390.346855794 -390.346855794 Force two-norm initial, final = 0.468478 5.42593e-05 Force max component initial, final = 0.410343 2.67284e-05 Final line search alpha, max atom move = 1 2.67284e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32033 | 0.32033 | 0.32033 | 0.0 | 72.20 Neigh | 0.066147 | 0.066147 | 0.066147 | 0.0 | 14.91 Comm | 0.017084 | 0.017084 | 0.017084 | 0.0 | 3.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.12 Other | | 0.03945 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 206 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732060 -390.32789 -390.32789 61.290011 2.2664482 -51.138467 232.74205 -390.32789 0 732100 -390.32896 -390.32896 -71.752921 -118.21616 -68.878179 -28.16442 -390.32896 0 732200 -390.32907 -390.32907 2.7734781 7.7922695 1.869337 -1.3411721 -390.32907 0 732300 -390.32908 -390.32908 1.4857442 -1.2524013 2.1137194 3.5959145 -390.32908 0 732400 -390.32909 -390.32909 0.82478562 -0.3000339 0.33093585 2.4434549 -390.32909 0 732500 -390.32909 -390.32909 -0.29085114 -0.80763057 -0.047680514 -0.017242339 -390.32909 0 732600 -390.32909 -390.32909 0.0090748819 -0.13553547 0.092209981 0.070550134 -390.32909 0 732647 -390.32909 -390.32909 -0.017535504 0.018518246 -0.026482007 -0.044642749 -390.32909 0 Loop time of 0.458176 on 1 procs for 587 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.327887022 -390.329088146 -390.329088146 Force two-norm initial, final = 0.307783 8.48132e-05 Force max component initial, final = 0.280971 5.38865e-05 Final line search alpha, max atom move = 1 5.38865e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33768 | 0.33768 | 0.33768 | 0.0 | 73.70 Neigh | 0.059963 | 0.059963 | 0.059963 | 0.0 | 13.09 Comm | 0.017479 | 0.017479 | 0.017479 | 0.0 | 3.81 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.12 Other | | 0.04238 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 178 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732647 -390.31319 -390.31319 60.879371 25.448574 -50.213834 207.40338 -390.31319 0 732700 -390.31407 -390.31407 4.9911652 1.4360608 5.2525937 8.284841 -390.31407 0 732800 -390.3141 -390.3141 3.6746367 8.7703896 2.0781152 0.17540533 -390.3141 0 732900 -390.3141 -390.3141 8.4308675 18.152185 6.5586337 0.58178405 -390.3141 0 733000 -390.3141 -390.3141 -0.013706198 0.027983502 -0.026848996 -0.0422531 -390.3141 0 733100 -390.3141 -390.3141 -0.063506608 -0.075398949 -0.061801967 -0.053318909 -390.3141 0 733200 -390.3141 -390.3141 -0.0080523799 0.0082071641 -0.015705453 -0.016658851 -390.3141 0 733300 -390.3141 -390.3141 -0.0030185999 -0.0015527341 0.0015617069 -0.0090647724 -390.3141 0 733361 -390.3141 -390.3141 0.0021529316 0.0028443236 -0.00084704246 0.0044615137 -390.3141 0 Loop time of 0.600334 on 1 procs for 714 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313192803 -390.314104029 -390.314104029 Force two-norm initial, final = 0.276298 1.00888e-05 Force max component initial, final = 0.250418 5.38631e-06 Final line search alpha, max atom move = 1 5.38631e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46309 | 0.46309 | 0.46309 | 0.0 | 77.14 Neigh | 0.065648 | 0.065648 | 0.065648 | 0.0 | 10.94 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 3.00 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.10 Other | | 0.05281 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733361 -390.30169 -390.30169 70.013194 62.877878 -39.347486 186.50919 -390.30169 0 733400 -390.3023 -390.3023 7.7827321 11.555304 3.1823996 8.6104928 -390.3023 0 733500 -390.30234 -390.30234 -2.0972695 -1.100051 -3.3263909 -1.8653665 -390.30234 0 733600 -390.30234 -390.30234 -0.45739473 0.78530813 -1.4597358 -0.69775647 -390.30234 0 733700 -390.30235 -390.30235 11.115063 38.66086 -7.3419441 2.0262737 -390.30235 0 733800 -390.30235 -390.30235 0.35882993 0.41290845 0.37783627 0.28574507 -390.30235 0 733900 -390.30235 -390.30235 0.15734868 0.12490038 0.020770741 0.32637493 -390.30235 0 734000 -390.30235 -390.30235 -0.052921056 -0.040415308 -0.037319191 -0.081028668 -390.30235 0 734100 -390.30235 -390.30235 0.028626926 0.035442708 0.017730198 0.032707872 -390.30235 0 734131 -390.30235 -390.30235 -0.0027893094 -0.0036746589 -0.0029358267 -0.0017574426 -390.30235 0 Loop time of 0.555919 on 1 procs for 770 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.301689354 -390.302350451 -390.302350451 Force two-norm initial, final = 0.255845 6.63307e-06 Force max component initial, final = 0.22522 4.43776e-06 Final line search alpha, max atom move = 1 4.43776e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41035 | 0.41035 | 0.41035 | 0.0 | 73.81 Neigh | 0.048216 | 0.048216 | 0.048216 | 0.0 | 8.67 Comm | 0.029231 | 0.029231 | 0.029231 | 0.0 | 5.26 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.13 Other | | 0.06723 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734131 -390.29398 -390.29398 74.294538 105.16923 -30.410682 148.12507 -390.29398 0 734200 -390.29435 -390.29435 -4.9313999 -11.269751 4.0236992 -7.5481481 -390.29435 0 734300 -390.29436 -390.29436 -1.9085597 -4.5787032 1.7260958 -2.8730718 -390.29436 0 734400 -390.29437 -390.29437 -11.021454 -9.6085511 -15.654696 -7.8011163 -390.29437 0 734500 -390.29438 -390.29438 6.1773524 2.4922547 12.844615 3.1951873 -390.29438 0 734600 -390.29438 -390.29438 -1.1006854 -1.6804781 -0.52351967 -1.0980584 -390.29438 0 734700 -390.29438 -390.29438 1.0482551 1.1977074 0.79925186 1.1478059 -390.29438 0 734800 -390.29438 -390.29438 -0.27033586 -0.22884755 -0.28440615 -0.29775389 -390.29438 0 734900 -390.29438 -390.29438 -0.10274337 -0.00013479509 -0.13920547 -0.16888984 -390.29438 0 735000 -390.29438 -390.29438 -0.039743076 -0.0085004068 -0.057738551 -0.05299027 -390.29438 0 735100 -390.29438 -390.29438 -0.0002776218 -0.004121578 0.0017482881 0.0015404245 -390.29438 0 735200 -390.29438 -390.29438 -0.00027219316 -0.00051573952 -0.00015154519 -0.00014929477 -390.29438 0 735281 -390.29438 -390.29438 -0.00036392303 -0.00029924096 -0.0007566999 -3.5828232e-05 -390.29438 0 Loop time of 0.767141 on 1 procs for 1150 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.293975664 -390.294379479 -390.294379479 Force two-norm initial, final = 0.23143 9.86466e-07 Force max component initial, final = 0.178893 9.14077e-07 Final line search alpha, max atom move = 1 9.14077e-07 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63937 | 0.63937 | 0.63937 | 0.0 | 83.34 Neigh | 0.022367 | 0.022367 | 0.022367 | 0.0 | 2.92 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 3.32 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.14 Other | | 0.0787 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735281 -390.29065 -390.29065 83.817973 157.05506 -22.302381 116.70124 -390.29065 0 735300 -390.29083 -390.29083 -19.037799 -4.1057789 -56.240106 3.2324867 -390.29083 0 735400 -390.2909 -390.2909 -7.100851 -7.9983791 -6.0661658 -7.2380081 -390.2909 0 735500 -390.29091 -390.29091 1.4076757 2.5373771 0.078946416 1.6067035 -390.29091 0 735600 -390.29091 -390.29091 3.8078333 3.332817 5.4732543 2.6174286 -390.29091 0 735700 -390.29091 -390.29091 0.14357981 0.092301313 0.056785753 0.28165235 -390.29091 0 735800 -390.29091 -390.29091 -0.095292877 -0.063876522 -0.17766681 -0.044335302 -390.29091 0 735900 -390.29091 -390.29091 0.28384704 0.32755587 0.48378512 0.040200129 -390.29091 0 735994 -390.29091 -390.29091 0.0071611291 -0.0041496206 0.046306459 -0.020673451 -390.29091 0 Loop time of 0.606884 on 1 procs for 713 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290647246 -390.290914297 -390.290914297 Force two-norm initial, final = 0.242724 6.52574e-05 Force max component initial, final = 0.189704 5.59455e-05 Final line search alpha, max atom move = 1 5.59455e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47661 | 0.47661 | 0.47661 | 0.0 | 78.53 Neigh | 0.045839 | 0.045839 | 0.045839 | 0.0 | 7.55 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 3.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.12 Other | | 0.065 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735994 -390.2905 -390.2905 10.922021 18.516414 -14.98935 29.238999 -390.2905 0 736000 -390.29051 -390.29051 57.827246 80.13056 35.942243 57.408936 -390.29051 0 736100 -390.29053 -390.29053 -0.52374396 -0.36191492 -0.9538265 -0.25549046 -390.29053 0 736200 -390.29053 -390.29053 -0.38482937 -0.50062743 -0.19247723 -0.46138346 -390.29053 0 736300 -390.29053 -390.29053 -0.031152719 -0.019321165 -0.062007016 -0.012129975 -390.29053 0 736400 -390.29053 -390.29053 0.014487578 0.013142009 0.0010903324 0.029230392 -390.29053 0 736500 -390.29053 -390.29053 0.011564307 0.029940213 0.024796133 -0.020043425 -390.29053 0 736600 -390.29053 -390.29053 -0.00048297513 -0.0034960288 -0.0023955577 0.0044426611 -390.29053 0 736642 -390.29053 -390.29053 -0.0022330847 -0.0019713455 -0.0035565619 -0.0011713466 -390.29053 0 Loop time of 0.40609 on 1 procs for 648 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290504913 -390.290529331 -390.290529331 Force two-norm initial, final = 0.0478074 6.00702e-06 Force max component initial, final = 0.0353228 4.29678e-06 Final line search alpha, max atom move = 1 4.29678e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3413 | 0.3413 | 0.3413 | 0.0 | 84.05 Neigh | 0.0062156 | 0.0062156 | 0.0062156 | 0.0 | 1.53 Comm | 0.013527 | 0.013527 | 0.013527 | 0.0 | 3.33 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.15 Other | | 0.04431 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736642 -390.29022 -390.29022 -4.7552669 11.464433 -7.4815228 -18.248711 -390.29022 0 736700 -390.29023 -390.29023 3.1799498 3.6159537 2.7296959 3.1941997 -390.29023 0 736800 -390.29023 -390.29023 0.38145362 0.39235937 0.39090964 0.36109185 -390.29023 0 736900 -390.29023 -390.29023 0.011863443 0.015675482 0.0098956022 0.010019245 -390.29023 0 737000 -390.29023 -390.29023 0.0013457813 0.04847221 -0.051378149 0.0069432832 -390.29023 0 737036 -390.29023 -390.29023 0.0025260236 0.0021693377 0.0028249475 0.0025837857 -390.29023 0 Loop time of 0.2706 on 1 procs for 394 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290221795 -390.290225283 -390.290225283 Force two-norm initial, final = 0.0282668 6.7959e-06 Force max component initial, final = 0.0220464 3.41283e-06 Final line search alpha, max atom move = 1 3.41283e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23209 | 0.23209 | 0.23209 | 0.0 | 85.77 Neigh | 0.002943 | 0.002943 | 0.002943 | 0.0 | 1.09 Comm | 0.0083616 | 0.0083616 | 0.0083616 | 0.0 | 3.09 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.15 Other | | 0.02674 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737036 -390.29076 -390.29076 -55.662708 -85.807052 -0.40286032 -80.778211 -390.29076 0 737100 -390.29087 -390.29087 2.1332295 -5.3763477 15.866243 -4.0902067 -390.29087 0 737200 -390.29088 -390.29088 2.7832322 2.0878071 4.6422701 1.6196194 -390.29088 0 737300 -390.29088 -390.29088 -0.23380151 -0.96903597 1.1372117 -0.86958022 -390.29088 0 737400 -390.29088 -390.29088 1.7191614 1.7097165 2.0574312 1.3903363 -390.29088 0 737500 -390.29089 -390.29089 -0.093955856 0.020453037 -0.26605987 -0.036260733 -390.29089 0 737600 -390.29089 -390.29089 -0.10785166 -0.24453954 -0.019470059 -0.059545381 -390.29089 0 737700 -390.29089 -390.29089 -0.026746572 0.12369252 -0.084696917 -0.11923531 -390.29089 0 737799 -390.29089 -390.29089 -0.0070658537 -0.0062977116 -0.0072618415 -0.0076380081 -390.29089 0 Loop time of 0.576896 on 1 procs for 763 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290757523 -390.290885931 -390.290885931 Force two-norm initial, final = 0.145984 1.8953e-05 Force max component initial, final = 0.103663 9.22705e-06 Final line search alpha, max atom move = 1 9.22705e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48289 | 0.48289 | 0.48289 | 0.0 | 83.70 Neigh | 0.017753 | 0.017753 | 0.017753 | 0.0 | 3.08 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 3.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.13 Other | | 0.05707 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737799 -390.29572 -390.29572 -80.21296 -117.1838 9.2037712 -132.65885 -390.29572 0 737800 -390.29573 -390.29573 43.851707 36.799453 95.949768 -1.1941011 -390.29573 0 737900 -390.29607 -390.29607 1.0010493 -11.243225 18.266224 -4.0198517 -390.29607 0 738000 -390.29608 -390.29608 -1.9326601 -2.1432267 -2.1170627 -1.5376911 -390.29608 0 738100 -390.29609 -390.29609 -1.144421 -0.52133821 -2.3402176 -0.5717073 -390.29609 0 738200 -390.29609 -390.29609 -4.9823991 -4.7052317 -6.5560523 -3.6859133 -390.29609 0 738300 -390.29609 -390.29609 -0.38030442 -0.51293419 -0.27010483 -0.35787423 -390.29609 0 738400 -390.29609 -390.29609 1.0363843 0.47976291 2.1183839 0.51100613 -390.29609 0 738500 -390.29609 -390.29609 -0.027124176 0.037606894 0.00539467 -0.12437409 -390.29609 0 738600 -390.29609 -390.29609 -0.072703523 0.068890113 -0.11115782 -0.17584286 -390.29609 0 738632 -390.29609 -390.29609 -0.034088855 -0.061372859 -0.041682661 0.00078895494 -390.29609 0 Loop time of 0.58783 on 1 procs for 833 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295716818 -390.296092606 -390.296092606 Force two-norm initial, final = 0.221053 9.14302e-05 Force max component initial, final = 0.160249 7.41318e-05 Final line search alpha, max atom move = 1 7.41318e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4872 | 0.4872 | 0.4872 | 0.0 | 82.88 Neigh | 0.004668 | 0.004668 | 0.004668 | 0.0 | 0.79 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 3.14 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.14 Other | | 0.07653 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738632 -390.3051 -390.3051 -68.675642 -66.862307 18.236979 -157.4016 -390.3051 0 738700 -390.30556 -390.30556 -25.491737 -13.173977 -45.4538 -17.847435 -390.30556 0 738800 -390.30558 -390.30558 1.0399056 2.8805758 -0.99512552 1.2342666 -390.30558 0 738900 -390.30558 -390.30558 -6.8786891 0.65731539 -15.242731 -6.0506517 -390.30558 0 739000 -390.30559 -390.30559 -0.25554307 -0.63140885 0.16222067 -0.29744103 -390.30559 0 739100 -390.30559 -390.30559 0.10620322 -0.067196307 0.34660661 0.039199355 -390.30559 0 739200 -390.30559 -390.30559 0.060227841 0.11471159 -0.075828664 0.1418006 -390.30559 0 739300 -390.30559 -390.30559 0.057097883 0.10788598 0.094250656 -0.030842989 -390.30559 0 739400 -390.30559 -390.30559 0.028219363 0.044794629 0.01248043 0.02738303 -390.30559 0 739496 -390.30559 -390.30559 0.0032169244 0.0082839467 0.003181566 -0.0018147396 -390.30559 0 Loop time of 0.625876 on 1 procs for 864 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.305096844 -390.3055868 -390.3055868 Force two-norm initial, final = 0.218856 1.17265e-05 Force max component initial, final = 0.190106 1.00043e-05 Final line search alpha, max atom move = 1 1.00043e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52827 | 0.52827 | 0.52827 | 0.0 | 84.40 Neigh | 0.012637 | 0.012637 | 0.012637 | 0.0 | 2.02 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 3.20 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.13 Other | | 0.06399 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 38 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739496 -390.31805 -390.31805 -60.025487 -28.561963 27.281026 -178.79552 -390.31805 0 739500 -390.3181 -390.3181 92.235604 90.389638 69.618111 116.69906 -390.3181 0 739600 -390.31875 -390.31875 -5.4429739 -0.57552415 -10.788061 -4.9653363 -390.31875 0 739700 -390.31877 -390.31877 -1.2094889 -4.6305031 1.5567087 -0.5546723 -390.31877 0 739800 -390.31877 -390.31877 0.26794076 0.19407491 0.36036292 0.24938446 -390.31877 0 739900 -390.31877 -390.31877 0.19468686 0.21589761 0.18440722 0.18375574 -390.31877 0 740000 -390.31877 -390.31877 -0.072343274 -0.058614187 -0.076158837 -0.082256798 -390.31877 0 740100 -390.31877 -390.31877 0.0095905115 0.0046789026 0.013738441 0.01035419 -390.31877 0 740200 -390.31877 -390.31877 0.0035240826 -0.0062320909 -0.0063303959 0.023134735 -390.31877 0 740300 -390.31877 -390.31877 -0.0091499606 -0.0087637515 -0.0077275108 -0.01095862 -390.31877 0 740400 -390.31877 -390.31877 -0.0021005255 9.0314436e-05 -0.0010692703 -0.0053226206 -390.31877 0 740500 -390.31877 -390.31877 -0.00085524956 -0.0006057029 0.000111653 -0.0020716988 -390.31877 0 740600 -390.31877 -390.31877 0.0013590419 0.00038812295 0.00064208821 0.0030469147 -390.31877 0 740700 -390.31877 -390.31877 -3.0433432e-05 -4.0297799e-05 -4.4003821e-05 -6.9986747e-06 -390.31877 0 740800 -390.31877 -390.31877 -2.3230407e-06 -3.0682065e-06 -3.050075e-06 -8.5084041e-07 -390.31877 0 740892 -390.31877 -390.31877 -1.7888894e-08 -1.8773038e-08 -1.0505234e-08 -2.4388409e-08 -390.31877 0 Loop time of 1.26572 on 1 procs for 1396 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.318045997 -390.318769983 -390.318769983 Force two-norm initial, final = 0.235887 5.86069e-11 Force max component initial, final = 0.215917 2.94541e-11 Final line search alpha, max atom move = 1 2.94541e-11 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1015 | 1.1015 | 1.1015 | 0.0 | 87.02 Neigh | 0.014608 | 0.014608 | 0.014608 | 0.0 | 1.15 Comm | 0.03881 | 0.03881 | 0.03881 | 0.0 | 3.07 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.10 Other | | 0.1093 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740892 -390.33432 -390.33432 -44.484915 9.244888 38.676631 -181.37626 -390.33432 0 740900 -390.33463 -390.33463 16.118346 -73.286522 -11.515829 133.15739 -390.33463 0 741000 -390.33521 -390.33521 0.78526077 -0.67610259 1.4468731 1.5850118 -390.33521 0 741100 -390.33523 -390.33523 -0.39239335 -1.4223927 0.14301404 0.1021986 -390.33523 0 741200 -390.33523 -390.33523 0.95137548 0.42060817 1.2487445 1.1847737 -390.33523 0 741300 -390.33523 -390.33523 -0.035722465 -0.039451965 -0.041571343 -0.026144085 -390.33523 0 741400 -390.33523 -390.33523 0.21293853 0.14932576 0.21489114 0.27459869 -390.33523 0 741500 -390.33523 -390.33523 0.0020025355 0.026686105 -0.024983911 0.0043054123 -390.33523 0 741600 -390.33523 -390.33523 -0.00036938496 0.00028233756 -0.0012158196 -0.00017467283 -390.33523 0 741662 -390.33523 -390.33523 -0.0007067627 -0.0011076462 -0.00059322707 -0.00041941487 -390.33523 0 Loop time of 0.505872 on 1 procs for 770 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.334321249 -390.335226126 -390.335226126 Force two-norm initial, final = 0.241507 1.80779e-06 Force max component initial, final = 0.219004 1.3372e-06 Final line search alpha, max atom move = 1 1.3372e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41032 | 0.41032 | 0.41032 | 0.0 | 81.11 Neigh | 0.027255 | 0.027255 | 0.027255 | 0.0 | 5.39 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 3.43 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.14 Other | | 0.05012 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741662 -390.3529 -390.3529 -82.808708 -15.748994 -11.395179 -221.28195 -390.3529 0 741700 -390.35422 -390.35422 -28.068286 -10.71402 -31.539851 -41.950986 -390.35422 0 741800 -390.35433 -390.35433 -0.063958847 2.7554817 -0.25510181 -2.6922565 -390.35433 0 741900 -390.35435 -390.35435 -0.79952175 -0.77687997 -0.65267699 -0.96900829 -390.35435 0 742000 -390.35435 -390.35435 -0.21679887 -0.098159785 -0.25211907 -0.30011775 -390.35435 0 742100 -390.35435 -390.35435 -0.40793142 -0.88045165 0.32489647 -0.66823909 -390.35435 0 742200 -390.35435 -390.35435 0.092730826 -0.18057971 0.19670314 0.26206905 -390.35435 0 742300 -390.35435 -390.35435 -0.013787312 0.22183551 -0.090654297 -0.17254315 -390.35435 0 742400 -390.35435 -390.35435 -0.0013949664 -0.0016368669 -0.0019113269 -0.00063670525 -390.35435 0 742500 -390.35435 -390.35435 -7.538881e-06 -7.3633194e-05 4.4920472e-05 6.0960791e-06 -390.35435 0 742600 -390.35435 -390.35435 -2.7875804e-06 -2.6330015e-06 -2.9981021e-06 -2.7316376e-06 -390.35435 0 742607 -390.35435 -390.35435 7.7585954e-08 1.5349129e-07 1.3927182e-08 6.5339392e-08 -390.35435 0 Loop time of 1.05846 on 1 procs for 945 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35290201 -390.354349567 -390.354349567 Force two-norm initial, final = 0.289843 1.80202e-09 Force max component initial, final = 0.26715 4.19851e-10 Final line search alpha, max atom move = 1 4.19851e-10 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89623 | 0.89623 | 0.89623 | 0.0 | 84.67 Neigh | 0.034178 | 0.034178 | 0.034178 | 0.0 | 3.23 Comm | 0.024606 | 0.024606 | 0.024606 | 0.0 | 2.32 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.10 Other | | 0.1022 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742607 -390.37534 -390.37534 -147.99921 -111.1199 -64.120443 -268.7573 -390.37534 0 742700 -390.37757 -390.37757 -2.9001699 -1.1390249 -3.5420751 -4.0194096 -390.37757 0 742800 -390.3776 -390.3776 -13.810163 8.2456252 -28.749074 -20.927039 -390.3776 0 742900 -390.37762 -390.37762 3.0653004 -0.63472468 4.8352578 4.9953681 -390.37762 0 743000 -390.37762 -390.37762 -0.64378885 -1.2365663 -0.56465846 -0.13014176 -390.37762 0 743100 -390.37762 -390.37762 -0.068390284 -0.15901587 0.24928036 -0.29543535 -390.37762 0 743200 -390.37762 -390.37762 -0.050531689 -0.045429268 -0.06336326 -0.04280254 -390.37762 0 743300 -390.37762 -390.37762 -0.012545855 -0.007429757 -0.0079622106 -0.022245596 -390.37762 0 743322 -390.37762 -390.37762 -0.014255218 -0.0058391448 -0.020548326 -0.016378184 -390.37762 0 Loop time of 0.738789 on 1 procs for 715 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375338268 -390.377622445 -390.377622445 Force two-norm initial, final = 0.383364 5.51946e-05 Force max component initial, final = 0.324396 2.47932e-05 Final line search alpha, max atom move = 1 2.47932e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57407 | 0.57407 | 0.57407 | 0.0 | 77.70 Neigh | 0.062356 | 0.062356 | 0.062356 | 0.0 | 8.44 Comm | 0.023395 | 0.023395 | 0.023395 | 0.0 | 3.17 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.11 Other | | 0.07795 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 142 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743322 -390.40262 -390.40262 -236.06224 -133.52938 -60.229221 -514.42812 -390.40262 0 743400 -390.40671 -390.40671 111.37 142.26168 93.674011 98.174324 -390.40671 0 743500 -390.40682 -390.40682 -4.9325957 -4.7448047 -5.0708748 -4.9821075 -390.40682 0 743600 -390.40685 -390.40685 1.4843537 4.3516215 0.63476778 -0.53332832 -390.40685 0 743700 -390.4069 -390.4069 0.39777862 -2.1302709 2.7545764 0.56903032 -390.4069 0 743800 -390.4069 -390.4069 -0.28560213 -0.43601265 -0.65932172 0.23852797 -390.4069 0 743900 -390.4069 -390.4069 0.47715867 0.60218519 0.57649269 0.25279813 -390.4069 0 744000 -390.4069 -390.4069 0.025855298 0.0006745651 0.072669478 0.0042218528 -390.4069 0 744100 -390.4069 -390.4069 -0.012375419 0.07525331 -0.018131461 -0.094248104 -390.4069 0 744200 -390.4069 -390.4069 0.10581604 0.091226625 0.27777325 -0.051551748 -390.4069 0 744285 -390.4069 -390.4069 0.006506233 0.0033152801 -0.00083927911 0.017042698 -390.4069 0 Loop time of 0.872457 on 1 procs for 963 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.402616183 -390.406898483 -390.406898483 Force two-norm initial, final = 0.664901 2.71411e-05 Force max component initial, final = 0.62073 2.05704e-05 Final line search alpha, max atom move = 1 2.05704e-05 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64568 | 0.64568 | 0.64568 | 0.0 | 74.01 Neigh | 0.10974 | 0.10974 | 0.10974 | 0.0 | 12.58 Comm | 0.032669 | 0.032669 | 0.032669 | 0.0 | 3.74 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.12 Other | | 0.08313 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 270 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744285 -390.43877 -390.43877 -244.34836 -110.98901 -53.481312 -568.57477 -390.43877 0 744300 -390.44231 -390.44231 46.654809 42.337896 56.033491 41.59304 -390.44231 0 744400 -390.44317 -390.44317 5.0462481 7.1500508 5.2517526 2.7369408 -390.44317 0 744500 -390.4432 -390.4432 2.1147172 5.2798095 2.2301896 -1.1658476 -390.4432 0 744600 -390.4432 -390.4432 0.49740098 1.2178502 0.73215084 -0.45779814 -390.4432 0 744700 -390.4432 -390.4432 -2.2493404 -2.8924465 -3.0379922 -0.81758264 -390.4432 0 744800 -390.4432 -390.4432 0.020601457 0.012798261 0.015459426 0.033546684 -390.4432 0 744900 -390.4432 -390.4432 0.067208589 0.068329648 0.010939296 0.12235682 -390.4432 0 745000 -390.4432 -390.4432 0.16435716 0.12669245 0.19310581 0.17327322 -390.4432 0 745100 -390.4432 -390.4432 -0.032684411 -0.024771657 -0.054436281 -0.018845296 -390.4432 0 745200 -390.4432 -390.4432 0.00019570539 0.0001593414 0.00021456539 0.00021320938 -390.4432 0 745300 -390.4432 -390.4432 3.3080888e-06 9.6084052e-06 2.5054635e-05 -2.4738774e-05 -390.4432 0 745400 -390.4432 -390.4432 -7.8509006e-07 -6.2966404e-07 1.1554103e-06 -2.8810165e-06 -390.4432 0 745500 -390.4432 -390.4432 1.4938147e-08 1.7841049e-08 5.0149967e-09 2.1958394e-08 -390.4432 0 745574 -390.4432 -390.4432 -9.2339213e-10 -1.0126642e-09 -4.5008955e-09 2.7433833e-09 -390.4432 0 Loop time of 1.16291 on 1 procs for 1289 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438770811 -390.443199159 -390.443199159 Force two-norm initial, final = 0.7215 7.14305e-12 Force max component initial, final = 0.685694 5.42449e-12 Final line search alpha, max atom move = 1 5.42449e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9477 | 0.9477 | 0.9477 | 0.0 | 81.49 Neigh | 0.049426 | 0.049426 | 0.049426 | 0.0 | 4.25 Comm | 0.036626 | 0.036626 | 0.036626 | 0.0 | 3.15 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.03 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.13 Other | | 0.1273 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745574 -390.47717 -390.47717 -236.08244 -90.861371 -39.352683 -578.03326 -390.47717 0 745600 -390.48091 -390.48091 -82.054358 -68.701156 -37.456743 -140.00517 -390.48091 0 745700 -390.48148 -390.48148 -21.837788 -22.808876 -15.439199 -27.26529 -390.48148 0 745800 -390.48155 -390.48155 8.7662974 6.7089851 8.897554 10.692353 -390.48155 0 745900 -390.48156 -390.48156 4.007751 3.1627477 5.9085974 2.9519078 -390.48156 0 746000 -390.48156 -390.48156 -0.19432681 -0.1036232 -0.22911369 -0.25024354 -390.48156 0 746100 -390.48156 -390.48156 0.17977324 -0.054030824 0.3434727 0.24987784 -390.48156 0 746200 -390.48156 -390.48156 0.056077317 0.068580032 0.1502419 -0.050589978 -390.48156 0 746300 -390.48156 -390.48156 0.0052211477 0.007579751 0.0043341443 0.0037495479 -390.48156 0 746303 -390.48156 -390.48156 -0.0033094178 -0.011000356 0.00083061235 0.00024149058 -390.48156 0 Loop time of 0.702505 on 1 procs for 729 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477173636 -390.481562748 -390.481562748 Force two-norm initial, final = 0.726874 1.58907e-05 Force max component initial, final = 0.696794 1.32525e-05 Final line search alpha, max atom move = 1 1.32525e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52074 | 0.52074 | 0.52074 | 0.0 | 74.13 Neigh | 0.098471 | 0.098471 | 0.098471 | 0.0 | 14.02 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 3.49 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.11 Other | | 0.05786 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 256 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746303 -390.51255 -390.51255 -204.92844 -74.032149 -46.214113 -494.53906 -390.51255 0 746400 -390.51589 -390.51589 27.202238 21.009028 32.201303 28.396384 -390.51589 0 746500 -390.51594 -390.51594 1.0936987 2.2940565 -2.0188686 3.0059082 -390.51594 0 746600 -390.51594 -390.51594 -0.62500317 0.10891194 -0.72349382 -1.2604276 -390.51594 0 746700 -390.51594 -390.51594 -0.03662991 0.02089082 -0.16037665 0.029596098 -390.51594 0 746800 -390.51594 -390.51594 -0.062248099 -0.051407053 -0.06427925 -0.071057995 -390.51594 0 746900 -390.51594 -390.51594 -0.0025043161 0.025395139 -0.032205796 -0.00070229172 -390.51594 0 747000 -390.51594 -390.51594 -0.015255763 -0.021092511 -0.0054581327 -0.019216646 -390.51594 0 747078 -390.51594 -390.51594 0.0014250036 0.0084459483 -0.00094342181 -0.0032275156 -390.51594 0 Loop time of 1.10253 on 1 procs for 775 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512547802 -390.515944425 -390.515944425 Force two-norm initial, final = 0.622434 1.61398e-05 Force max component initial, final = 0.595926 1.01716e-05 Final line search alpha, max atom move = 1 1.01716e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8393 | 0.8393 | 0.8393 | 0.0 | 76.12 Neigh | 0.080789 | 0.080789 | 0.080789 | 0.0 | 7.33 Comm | 0.065423 | 0.065423 | 0.065423 | 0.0 | 5.93 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.07 Other | | 0.1161 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747078 -390.53872 -390.53872 -170.0115 -77.095915 -64.432898 -368.50568 -390.53872 0 747100 -390.5401 -390.5401 32.081653 39.077387 40.282804 16.884769 -390.5401 0 747200 -390.54046 -390.54046 2.1807543 0.35125153 3.057718 3.1332934 -390.54046 0 747300 -390.5405 -390.5405 7.5183026 8.2991169 6.6482192 7.6075716 -390.5405 0 747400 -390.5405 -390.5405 -0.17645058 -0.12363517 -0.46133336 0.055616777 -390.5405 0 747500 -390.5405 -390.5405 -0.032942968 0.0017774378 -0.098584583 -0.0020217597 -390.5405 0 747600 -390.5405 -390.5405 -0.013795568 -0.017883045 -0.011532393 -0.011971267 -390.5405 0 747700 -390.5405 -390.5405 -0.0011256519 -0.0018181395 -0.0006913193 -0.00086749702 -390.5405 0 747800 -390.5405 -390.5405 -0.0050881894 -0.0054911683 -0.011276035 0.0015026349 -390.5405 0 747814 -390.5405 -390.5405 0.001550132 0.0014334306 0.0014885075 0.001728458 -390.5405 0 Loop time of 0.505746 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538723078 -390.540503431 -390.540503431 Force two-norm initial, final = 0.473041 3.35622e-06 Force max component initial, final = 0.443886 2.08233e-06 Final line search alpha, max atom move = 1 2.08233e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3977 | 0.3977 | 0.3977 | 0.0 | 78.64 Neigh | 0.0403 | 0.0403 | 0.0403 | 0.0 | 7.97 Comm | 0.01831 | 0.01831 | 0.01831 | 0.0 | 3.62 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.13 Other | | 0.04863 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 131 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747814 -390.55162 -390.55162 -136.89144 -115.9538 -86.639743 -208.08076 -390.55162 0 747900 -390.55208 -390.55208 -7.687129 0.060314715 -3.0106638 -20.111038 -390.55208 0 748000 -390.55209 -390.55209 0.053474899 0.13183641 0.42435109 -0.3957628 -390.55209 0 748100 -390.55209 -390.55209 -0.82144861 3.2124683 -2.0549949 -3.6218192 -390.55209 0 748200 -390.55209 -390.55209 -0.2124819 -0.22204788 -0.2480854 -0.16731241 -390.55209 0 748300 -390.55209 -390.55209 -0.061853716 0.038657611 -0.23869655 0.014477791 -390.55209 0 748400 -390.55209 -390.55209 -0.0081938885 -0.0088211229 0.013839967 -0.029600509 -390.55209 0 748402 -390.55209 -390.55209 -0.00081199708 -0.00025978485 -0.0025404678 0.00036426135 -390.55209 0 Loop time of 0.388048 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.551617762 -390.552094935 -390.552094935 Force two-norm initial, final = 0.311052 1.34926e-05 Force max component initial, final = 0.250575 3.0588e-06 Final line search alpha, max atom move = 1 3.0588e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29933 | 0.29933 | 0.29933 | 0.0 | 77.14 Neigh | 0.03852 | 0.03852 | 0.03852 | 0.0 | 9.93 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 3.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.14 Other | | 0.03573 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748402 -390.54877 -390.54877 -44.369295 -82.010394 -46.688889 -4.4086022 -390.54877 0 748500 -390.54878 -390.54878 0.054407144 0.11221289 0.11475851 -0.063749962 -390.54878 0 748600 -390.54878 -390.54878 -0.0080267687 0.0085301021 -0.0089565293 -0.023653879 -390.54878 0 748700 -390.54878 -390.54878 -0.0013243621 -0.00042845611 -0.011391754 0.0078471243 -390.54878 0 748800 -390.54878 -390.54878 -3.5464438e-05 -0.00030808881 0.00077663045 -0.00057493496 -390.54878 0 748852 -390.54878 -390.54878 -0.00080959633 -0.00068311684 -0.00088227137 -0.00086340078 -390.54878 0 Loop time of 0.281686 on 1 procs for 450 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.548772469 -390.548780803 -390.548780803 Force two-norm initial, final = 0.113987 1.78944e-06 Force max component initial, final = 0.0987435 1.06226e-06 Final line search alpha, max atom move = 1 1.06226e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2405 | 0.2405 | 0.2405 | 0.0 | 85.38 Neigh | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 0.69 Comm | 0.0091488 | 0.0091488 | 0.0091488 | 0.0 | 3.25 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.14 Other | | 0.02963 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748852 -390.53155 -390.53155 38.344123 -47.523196 -15.855707 178.41127 -390.53155 0 748900 -390.53202 -390.53202 -12.045132 -15.746913 -20.933879 0.54539628 -390.53202 0 749000 -390.53203 -390.53203 -0.55097766 -0.97423834 0.10348064 -0.78217529 -390.53203 0 749100 -390.53204 -390.53204 -0.13967471 0.028011789 -0.41775416 -0.029281757 -390.53204 0 749200 -390.53204 -390.53204 0.33541189 0.49765637 0.24143369 0.2671456 -390.53204 0 749300 -390.53204 -390.53204 0.11845362 0.10325271 0.1626932 0.089414949 -390.53204 0 749400 -390.53204 -390.53204 -0.019312952 -0.05209043 0.006068113 -0.011916538 -390.53204 0 749500 -390.53204 -390.53204 -0.019766404 -0.0081874355 -0.018521019 -0.032590759 -390.53204 0 749522 -390.53204 -390.53204 -0.015123793 -0.023685323 0.009456307 -0.031142363 -390.53204 0 Loop time of 0.688295 on 1 procs for 670 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531551483 -390.532036904 -390.532036904 Force two-norm initial, final = 0.232763 5.04403e-05 Force max component initial, final = 0.214805 3.74873e-05 Final line search alpha, max atom move = 1 3.74873e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58769 | 0.58769 | 0.58769 | 0.0 | 85.38 Neigh | 0.025938 | 0.025938 | 0.025938 | 0.0 | 3.77 Comm | 0.017952 | 0.017952 | 0.017952 | 0.0 | 2.61 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.11 Other | | 0.05581 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749522 -390.50486 -390.50486 102.21835 -13.902817 5.4204991 315.13736 -390.50486 0 749600 -390.5062 -390.5062 -3.6460735 -2.9619941 -3.8397896 -4.1364367 -390.5062 0 749700 -390.50624 -390.50624 -0.98888055 -2.1346971 -0.68669179 -0.1452527 -390.50624 0 749800 -390.50624 -390.50624 0.031121758 0.72912392 -0.090580191 -0.54517846 -390.50624 0 749900 -390.50624 -390.50624 -0.46740186 0.25686414 -0.71513909 -0.94393063 -390.50624 0 750000 -390.50624 -390.50624 -0.011417121 -0.015474339 0.034387959 -0.053164982 -390.50624 0 750066 -390.50624 -390.50624 0.0079518006 -0.0075084352 0.018478191 0.012885646 -390.50624 0 Loop time of 0.503418 on 1 procs for 544 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50485662 -390.506238678 -390.506238678 Force two-norm initial, final = 0.395469 3.33673e-05 Force max component initial, final = 0.379444 2.22544e-05 Final line search alpha, max atom move = 1 2.22544e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37859 | 0.37859 | 0.37859 | 0.0 | 75.20 Neigh | 0.050987 | 0.050987 | 0.050987 | 0.0 | 10.13 Comm | 0.015632 | 0.015632 | 0.015632 | 0.0 | 3.11 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.11 Other | | 0.05755 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750066 -390.4745 -390.4745 142.53644 31.663594 16.067566 379.87817 -390.4745 0 750100 -390.47636 -390.47636 -40.65029 -30.802297 -14.591049 -76.557523 -390.47636 0 750200 -390.47658 -390.47658 11.743297 11.269159 22.598132 1.3625992 -390.47658 0 750300 -390.4766 -390.4766 4.356921 6.6896337 1.4916539 4.8894754 -390.4766 0 750400 -390.4766 -390.4766 0.42002786 0.40924237 0.38381286 0.46702835 -390.4766 0 750500 -390.4766 -390.4766 -0.33385948 -0.3221064 -0.11951759 -0.55995446 -390.4766 0 750600 -390.4766 -390.4766 -0.024927339 -0.022908346 -0.014740491 -0.03713318 -390.4766 0 750700 -390.4766 -390.4766 -0.03671742 -0.053977421 -0.01149425 -0.044680589 -390.4766 0 750800 -390.4766 -390.4766 -0.011826736 0.0042290756 -0.015271399 -0.024437884 -390.4766 0 750900 -390.4766 -390.4766 -0.0023311575 -0.0035302794 -0.0019750859 -0.001488107 -390.4766 0 750968 -390.4766 -390.4766 -0.0027052611 -0.004522353 0.0010217809 -0.0046152111 -390.4766 0 Loop time of 0.723417 on 1 procs for 902 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474503449 -390.476601657 -390.476601657 Force two-norm initial, final = 0.478822 8.21969e-06 Force max component initial, final = 0.457473 5.55655e-06 Final line search alpha, max atom move = 1 5.55655e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.561 | 0.561 | 0.561 | 0.0 | 77.55 Neigh | 0.040927 | 0.040927 | 0.040927 | 0.0 | 5.66 Comm | 0.039378 | 0.039378 | 0.039378 | 0.0 | 5.44 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.13 Other | | 0.08103 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750968 -390.44539 -390.44539 159.43933 76.815816 18.754903 382.74728 -390.44539 0 751000 -390.44749 -390.44749 -14.383943 -15.542713 -11.844099 -15.765017 -390.44749 0 751100 -390.44768 -390.44768 -0.88540406 0.23022278 -3.9320186 1.0455837 -390.44768 0 751200 -390.44768 -390.44768 0.15933721 0.85684537 0.39151867 -0.77035242 -390.44768 0 751300 -390.44768 -390.44768 -0.31723335 -0.20463666 -0.45750655 -0.28955683 -390.44768 0 751400 -390.44768 -390.44768 0.077726205 0.034543959 -0.13070745 0.32934211 -390.44768 0 751500 -390.44768 -390.44768 -0.0056839692 -0.0071758259 -0.0056578827 -0.0042181989 -390.44768 0 751600 -390.44768 -390.44768 -0.0074155654 -0.0038091787 -0.015935125 -0.0025023921 -390.44768 0 751700 -390.44768 -390.44768 -0.0035106496 -0.0024847752 -0.0060032878 -0.002043886 -390.44768 0 751800 -390.44768 -390.44768 -0.0016563749 -0.0018985262 -0.0025540123 -0.00051658608 -390.44768 0 751853 -390.44768 -390.44768 0.00046153645 0.0013905778 0.00068823792 -0.00069420636 -390.44768 0 Loop time of 0.665235 on 1 procs for 885 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445388502 -390.447684836 -390.447684836 Force two-norm initial, final = 0.490715 2.31093e-06 Force max component initial, final = 0.461032 1.67552e-06 Final line search alpha, max atom move = 1 1.67552e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53965 | 0.53965 | 0.53965 | 0.0 | 81.12 Neigh | 0.032846 | 0.032846 | 0.032846 | 0.0 | 4.94 Comm | 0.023014 | 0.023014 | 0.023014 | 0.0 | 3.46 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.14 Other | | 0.06863 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751853 -390.42096 -390.42096 174.92821 135.90734 21.799607 367.07769 -390.42096 0 751900 -390.42281 -390.42281 -16.23477 -46.709839 -30.097899 28.103428 -390.42281 0 752000 -390.42301 -390.42301 -26.170563 -27.669003 -26.501376 -24.34131 -390.42301 0 752100 -390.42302 -390.42302 0.91715051 -4.1927008 4.0839301 2.8602222 -390.42302 0 752200 -390.42302 -390.42302 0.63342766 0.8241753 0.25079463 0.82531305 -390.42302 0 752300 -390.42302 -390.42302 -0.84606506 -0.4394307 -0.92010128 -1.1786632 -390.42302 0 752400 -390.42302 -390.42302 0.16945027 0.17377568 0.17310253 0.16147259 -390.42302 0 752500 -390.42302 -390.42302 -0.042851529 -0.074126926 -0.027324156 -0.027103504 -390.42302 0 752516 -390.42302 -390.42302 0.027992748 0.063051543 0.036045925 -0.015119224 -390.42302 0 Loop time of 0.681435 on 1 procs for 663 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420963216 -390.423023073 -390.423023073 Force two-norm initial, final = 0.490087 9.79753e-05 Force max component initial, final = 0.442286 7.59857e-05 Final line search alpha, max atom move = 1 7.59857e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46944 | 0.46944 | 0.46944 | 0.0 | 68.89 Neigh | 0.10336 | 0.10336 | 0.10336 | 0.0 | 15.17 Comm | 0.043691 | 0.043691 | 0.043691 | 0.0 | 6.41 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.11 Other | | 0.06408 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752516 -390.40347 -390.40347 183.21794 191.40234 25.011621 333.23985 -390.40347 0 752600 -390.40516 -390.40516 -1.0652031 -4.9070807 7.8097714 -6.0983001 -390.40516 0 752700 -390.40523 -390.40523 -4.1903672 -0.92581881 -7.2707136 -4.3745691 -390.40523 0 752800 -390.40523 -390.40523 -0.035696627 0.15422934 -0.064846303 -0.19647292 -390.40523 0 752900 -390.40523 -390.40523 0.52428479 0.3952885 0.90481454 0.27275134 -390.40523 0 753000 -390.40523 -390.40523 -0.18108265 -0.17288395 -0.034329426 -0.33603457 -390.40523 0 753100 -390.40523 -390.40523 0.011232424 0.0074102133 0.020792711 0.0054943482 -390.40523 0 753200 -390.40523 -390.40523 0.00083138507 0.0099075893 -0.0052138127 -0.0021996213 -390.40523 0 753268 -390.40523 -390.40523 0.015024955 0.021878204 0.011788202 0.011408459 -390.40523 0 Loop time of 0.602786 on 1 procs for 752 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40346914 -390.405229855 -390.405229855 Force two-norm initial, final = 0.478126 3.45761e-05 Force max component initial, final = 0.401633 2.63731e-05 Final line search alpha, max atom move = 1 2.63731e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47536 | 0.47536 | 0.47536 | 0.0 | 78.86 Neigh | 0.046685 | 0.046685 | 0.046685 | 0.0 | 7.74 Comm | 0.020809 | 0.020809 | 0.020809 | 0.0 | 3.45 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.13 Other | | 0.059 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753268 -390.39158 -390.39158 118.12005 98.649779 0.76471051 254.94566 -390.39158 0 753300 -390.39244 -390.39244 -72.148734 -86.232422 -61.942156 -68.271624 -390.39244 0 753400 -390.3926 -390.3926 -8.146277 -1.4145916 -11.139256 -11.884984 -390.3926 0 753500 -390.39261 -390.39261 -2.8204189 -4.5225283 0.85315746 -4.791886 -390.39261 0 753600 -390.39261 -390.39261 0.27309827 -0.33829732 0.42656455 0.73102757 -390.39261 0 753700 -390.39261 -390.39261 -0.42614999 -0.53406171 -0.55898625 -0.185402 -390.39261 0 753800 -390.39261 -390.39261 0.13147473 0.194485 0.19102944 0.0089097586 -390.39261 0 753900 -390.39261 -390.39261 -0.13733192 -0.14859604 -0.23054797 -0.032851752 -390.39261 0 754000 -390.39261 -390.39261 -0.054123099 -0.025695028 0.018164906 -0.15483917 -390.39261 0 754056 -390.39261 -390.39261 -0.0018081923 -0.0059037181 0.00018744686 0.00029169438 -390.39261 0 Loop time of 0.594907 on 1 procs for 788 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39158068 -390.392613627 -390.392613627 Force two-norm initial, final = 0.340033 1.22234e-05 Force max component initial, final = 0.30737 7.11928e-06 Final line search alpha, max atom move = 1 7.11928e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47324 | 0.47324 | 0.47324 | 0.0 | 79.55 Neigh | 0.039554 | 0.039554 | 0.039554 | 0.0 | 6.65 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 3.49 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.13 Other | | 0.06041 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754056 -390.38386 -390.38386 128.88169 147.20018 6.9633296 232.48155 -390.38386 0 754100 -390.38436 -390.38436 13.346989 22.501561 -20.649942 38.18935 -390.38436 0 754200 -390.38452 -390.38452 -13.665872 0.61158123 -41.9968 0.38760209 -390.38452 0 754300 -390.38455 -390.38455 -3.3401642 9.5478028 -32.946542 13.378247 -390.38455 0 754400 -390.38457 -390.38457 -6.3780087 -7.252565 -4.903724 -6.9777371 -390.38457 0 754500 -390.38458 -390.38458 -0.043107397 0.47698118 -1.0675462 0.46124284 -390.38458 0 754600 -390.38458 -390.38458 0.41182442 0.38361711 0.42866013 0.42319601 -390.38458 0 754700 -390.38458 -390.38458 -0.15262968 -0.02420119 -0.29099389 -0.14269396 -390.38458 0 754800 -390.38458 -390.38458 -0.2672608 0.14275372 -0.43664824 -0.50788787 -390.38458 0 754900 -390.38458 -390.38458 0.02768673 0.028999234 0.038225287 0.015835668 -390.38458 0 755000 -390.38458 -390.38458 0.0023043157 -0.0074031821 0.0099790747 0.0043370545 -390.38458 0 755100 -390.38458 -390.38458 -0.0062321794 -0.017105734 0.017894164 -0.019484968 -390.38458 0 755200 -390.38458 -390.38458 0.00062993527 0.0007792127 0.0019153256 -0.00080473249 -390.38458 0 755300 -390.38458 -390.38458 4.432586e-05 -1.7685428e-07 9.8045052e-05 3.5109381e-05 -390.38458 0 755400 -390.38458 -390.38458 1.1922234e-05 1.4490895e-05 1.0699503e-05 1.0576303e-05 -390.38458 0 755500 -390.38458 -390.38458 -4.1415005e-07 -1.6066029e-07 -6.4243868e-07 -4.3935118e-07 -390.38458 0 755510 -390.38458 -390.38458 -3.6781711e-07 -1.0867483e-06 -6.0319721e-07 5.8649413e-07 -390.38458 0 Loop time of 1.17176 on 1 procs for 1454 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.383858151 -390.38457805 -390.38457805 Force two-norm initial, final = 0.338509 1.70907e-09 Force max component initial, final = 0.280354 1.31072e-09 Final line search alpha, max atom move = 1 1.31072e-09 Iterations, force evaluations = 1454 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92868 | 0.92868 | 0.92868 | 0.0 | 79.26 Neigh | 0.089862 | 0.089862 | 0.089862 | 0.0 | 7.67 Comm | 0.038599 | 0.038599 | 0.038599 | 0.0 | 3.29 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.13 Other | | 0.1128 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 208 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755510 -390.38123 -390.38123 103.97723 112.683 8.0734646 191.17523 -390.38123 0 755600 -390.38159 -390.38159 4.3808126 -1.7121833 14.31058 0.54404163 -390.38159 0 755700 -390.38165 -390.38165 0.75720321 7.5990731 -6.3745617 1.0470982 -390.38165 0 755800 -390.38166 -390.38166 0.78437949 0.35189189 1.6940053 0.30724129 -390.38166 0 755900 -390.38166 -390.38166 -0.521246 -0.82360818 -0.67876951 -0.061360308 -390.38166 0 756000 -390.38166 -390.38166 -1.2032457 -0.859174 -1.4158428 -1.3347204 -390.38166 0 756100 -390.38166 -390.38166 0.69425673 0.8299724 1.010208 0.24258978 -390.38166 0 756200 -390.38166 -390.38166 0.011635347 -0.010376139 0.062212355 -0.016930174 -390.38166 0 756300 -390.38166 -390.38166 0.01972384 0.053411393 0.03963393 -0.033873803 -390.38166 0 756400 -390.38166 -390.38166 0.0017816282 0.0052101714 0.0020552886 -0.0019205756 -390.38166 0 756500 -390.38166 -390.38166 -0.0062872674 -0.0030049892 0.015229601 -0.031086414 -390.38166 0 756600 -390.38166 -390.38166 -0.0016920811 0.003619604 1.1874286e-07 -0.0086959659 -390.38166 0 756700 -390.38166 -390.38166 -0.00036351188 -0.00045118145 0.00023614489 -0.00087549907 -390.38166 0 756800 -390.38166 -390.38166 -3.6302351e-06 -4.4777973e-06 -1.5872331e-05 9.4594228e-06 -390.38166 0 756900 -390.38166 -390.38166 -7.46462e-07 2.6291979e-06 -8.4442519e-07 -4.0241587e-06 -390.38166 0 757000 -390.38166 -390.38166 6.1986903e-07 6.2069167e-07 5.6727101e-07 6.716444e-07 -390.38166 0 757023 -390.38166 -390.38166 3.2551282e-08 -5.4737516e-09 9.9002876e-08 4.1247221e-09 -390.38166 0 Loop time of 1.13106 on 1 procs for 1513 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381230156 -390.381660201 -390.381660201 Force two-norm initial, final = 0.271527 1.20635e-10 Force max component initial, final = 0.230607 1.19463e-10 Final line search alpha, max atom move = 1 1.19463e-10 Iterations, force evaluations = 1513 3026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92228 | 0.92228 | 0.92228 | 0.0 | 81.54 Neigh | 0.04933 | 0.04933 | 0.04933 | 0.0 | 4.36 Comm | 0.038414 | 0.038414 | 0.038414 | 0.0 | 3.40 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.14 Other | | 0.1192 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757023 -390.38012 -390.38012 52.944628 18.248936 7.8032986 132.78165 -390.38012 0 757100 -390.38022 -390.38022 30.967008 29.944113 40.836456 22.120456 -390.38022 0 757200 -390.38023 -390.38023 2.9029333 2.4228402 3.6243878 2.661572 -390.38023 0 757300 -390.38023 -390.38023 -0.099094952 -0.0027941781 -0.3798794 0.085388719 -390.38023 0 757400 -390.38023 -390.38023 0.44276252 0.18423113 0.42125054 0.7228059 -390.38023 0 757500 -390.38023 -390.38023 0.7090946 -0.55779557 1.5972478 1.0878316 -390.38023 0 757527 -390.38023 -390.38023 0.042937317 0.037873451 0.059625749 0.031312752 -390.38023 0 Loop time of 0.393789 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380115106 -390.380234468 -390.380234468 Force two-norm initial, final = 0.163001 0.000108461 Force max component initial, final = 0.160212 7.1951e-05 Final line search alpha, max atom move = 1 7.1951e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30217 | 0.30217 | 0.30217 | 0.0 | 76.73 Neigh | 0.036438 | 0.036438 | 0.036438 | 0.0 | 9.25 Comm | 0.014497 | 0.014497 | 0.014497 | 0.0 | 3.68 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.14 Other | | 0.04005 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757527 -390.3786 -390.3786 -15.329849 9.679412 -12.679029 -42.989929 -390.3786 0 757600 -390.37863 -390.37863 -1.9772217 -1.4223164 -2.0105103 -2.4988384 -390.37863 0 757700 -390.37863 -390.37863 0.014757406 0.097422208 -0.1920067 0.13885671 -390.37863 0 757800 -390.37863 -390.37863 -0.67348524 -0.24689206 -1.7503309 -0.023232767 -390.37863 0 757900 -390.37863 -390.37863 -0.72835728 -0.69584862 -1.084964 -0.40425927 -390.37863 0 758000 -390.37863 -390.37863 0.1961311 0.14965172 0.27582981 0.16291178 -390.37863 0 758100 -390.37863 -390.37863 -0.004739516 -0.023729821 0.087934512 -0.078423239 -390.37863 0 758200 -390.37863 -390.37863 0.0013369008 0.0089783111 -0.0046633899 -0.00030421868 -390.37863 0 758300 -390.37863 -390.37863 0.00064221075 0.00049018066 0.00040149204 0.0010349595 -390.37863 0 758400 -390.37863 -390.37863 7.7567884e-06 3.1725541e-05 1.1670554e-05 -2.012573e-05 -390.37863 0 758500 -390.37863 -390.37863 1.5611122e-06 -2.4684515e-06 8.1524272e-07 6.3365454e-06 -390.37863 0 758600 -390.37863 -390.37863 -1.1135427e-08 -3.024959e-08 6.8884827e-08 -7.2041518e-08 -390.37863 0 758674 -390.37863 -390.37863 -5.8067311e-09 -2.2998806e-08 1.3423223e-08 -7.8446097e-09 -390.37863 0 Loop time of 0.788355 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37860164 -390.378631571 -390.378631571 Force two-norm initial, final = 0.0575319 3.65967e-11 Force max component initial, final = 0.0518746 2.77504e-11 Final line search alpha, max atom move = 1 2.77504e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66539 | 0.66539 | 0.66539 | 0.0 | 84.40 Neigh | 0.009068 | 0.009068 | 0.009068 | 0.0 | 1.15 Comm | 0.026314 | 0.026314 | 0.026314 | 0.0 | 3.34 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.14 Other | | 0.08621 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758674 -390.37868 -390.37868 -98.411711 -159.46288 -14.742919 -121.02933 -390.37868 0 758700 -390.37892 -390.37892 -6.9303722 -7.8687574 -9.1037089 -3.8186502 -390.37892 0 758800 -390.37896 -390.37896 2.6729265 -6.2639229 11.160668 3.1220344 -390.37896 0 758900 -390.37897 -390.37897 1.0660456 1.3601562 0.36523193 1.4727488 -390.37897 0 759000 -390.37897 -390.37897 0.77495516 0.887382 1.2288136 0.20866982 -390.37897 0 759100 -390.37897 -390.37897 0.00029245977 -0.011472955 0.11816542 -0.10581508 -390.37897 0 759200 -390.37897 -390.37897 0.081711203 0.04674176 0.10407363 0.094318215 -390.37897 0 759300 -390.37897 -390.37897 -0.0064881686 -0.016595011 -0.0059751053 0.0031056099 -390.37897 0 759400 -390.37897 -390.37897 -0.0054696476 -0.0034029206 -0.026209403 0.013203381 -390.37897 0 759500 -390.37897 -390.37897 0.0019540877 0.0015916516 0.0025498708 0.0017207407 -390.37897 0 759600 -390.37897 -390.37897 -0.00050991292 0.00010115892 -0.001358826 -0.00027207167 -390.37897 0 759607 -390.37897 -390.37897 0.00022790701 -0.00024855712 -0.00079733585 0.001729614 -390.37897 0 Loop time of 0.659491 on 1 procs for 933 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378676691 -390.378968296 -390.378968296 Force two-norm initial, final = 0.246787 2.50194e-06 Force max component initial, final = 0.192416 2.08677e-06 Final line search alpha, max atom move = 1 2.08677e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54229 | 0.54229 | 0.54229 | 0.0 | 82.23 Neigh | 0.022966 | 0.022966 | 0.022966 | 0.0 | 3.48 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 3.43 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.14 Other | | 0.07049 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759607 -390.38268 -390.38268 -77.896743 -107.84508 -1.4782735 -124.36688 -390.38268 0 759700 -390.38309 -390.38309 -4.7843071 -7.8595812 -0.1424833 -6.3508567 -390.38309 0 759800 -390.38311 -390.38311 3.239725 0.35306326 11.937448 -2.5713361 -390.38311 0 759900 -390.38312 -390.38312 2.7295011 4.3531411 -0.3611366 4.1964988 -390.38312 0 760000 -390.38312 -390.38312 -0.006754615 0.055327926 -0.13769386 0.062102087 -390.38312 0 760100 -390.38312 -390.38312 0.17574523 0.25554132 0.36813237 -0.096438014 -390.38312 0 760200 -390.38312 -390.38312 -0.14697951 -0.12014396 0.16155251 -0.48234707 -390.38312 0 760300 -390.38312 -390.38312 0.030013978 -0.031532444 0.058488876 0.063085501 -390.38312 0 760381 -390.38312 -390.38312 -0.0021917332 -0.0021063232 -0.0020819101 -0.0023869662 -390.38312 0 Loop time of 0.594393 on 1 procs for 774 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.382683809 -390.383119257 -390.383119257 Force two-norm initial, final = 0.206323 7.72777e-06 Force max component initial, final = 0.150039 2.87954e-06 Final line search alpha, max atom move = 1 2.87954e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47421 | 0.47421 | 0.47421 | 0.0 | 79.78 Neigh | 0.026108 | 0.026108 | 0.026108 | 0.0 | 4.39 Comm | 0.032053 | 0.032053 | 0.032053 | 0.0 | 5.39 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.13 Other | | 0.0611 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760381 -390.38966 -390.38966 -83.800925 -95.414268 -6.1177581 -149.87075 -390.38966 0 760400 -390.3901 -390.3901 -34.268141 -39.8247 -22.462479 -40.517243 -390.3901 0 760500 -390.39025 -390.39025 2.9419423 2.9929317 3.4610132 2.3718818 -390.39025 0 760600 -390.39028 -390.39028 -0.0075529411 -11.739859 14.570604 -2.853404 -390.39028 0 760700 -390.39028 -390.39028 -1.1887986 -2.4004154 0.021234626 -1.1872149 -390.39028 0 760800 -390.39028 -390.39028 -0.064054076 -0.043543291 -0.10012519 -0.048493749 -390.39028 0 760900 -390.39028 -390.39028 -0.0017929483 -0.024658424 0.00096929496 0.018310284 -390.39028 0 761000 -390.39028 -390.39028 0.002023277 0.021180787 0.013166621 -0.028277577 -390.39028 0 761100 -390.39028 -390.39028 -0.0012066676 -0.0012695902 -0.0011466102 -0.0012038023 -390.39028 0 761200 -390.39028 -390.39028 0.0006293499 0.00032213031 0.0017432678 -0.00017734843 -390.39028 0 761300 -390.39028 -390.39028 0.0009301867 0.0018540945 -0.0002772611 0.0012137267 -390.39028 0 761400 -390.39028 -390.39028 0.00062365946 0.00059175657 0.0018990632 -0.00061984135 -390.39028 0 761428 -390.39028 -390.39028 0.0007409139 -0.00014172543 0.0018319413 0.00053252586 -390.39028 0 Loop time of 0.709927 on 1 procs for 1047 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389660124 -390.390281959 -390.390281959 Force two-norm initial, final = 0.225328 2.61839e-06 Force max component initial, final = 0.180773 2.20907e-06 Final line search alpha, max atom move = 1 2.20907e-06 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57432 | 0.57432 | 0.57432 | 0.0 | 80.90 Neigh | 0.033377 | 0.033377 | 0.033377 | 0.0 | 4.70 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 3.29 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.13 Other | | 0.07772 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761428 -390.40179 -390.40179 -128.23 -172.43626 -17.256052 -194.99769 -390.40179 0 761500 -390.40275 -390.40275 -12.930048 -17.62606 -26.705862 5.5417789 -390.40275 0 761600 -390.40277 -390.40277 -8.3472628 -7.5211129 -10.016735 -7.5039403 -390.40277 0 761700 -390.40277 -390.40277 1.2900951 1.1192643 -0.23121228 2.9822332 -390.40277 0 761800 -390.40277 -390.40277 0.44699761 0.54578073 0.63992638 0.15528573 -390.40277 0 761900 -390.40277 -390.40277 0.01232755 0.0074566076 -0.0039303624 0.033456405 -390.40277 0 762000 -390.40277 -390.40277 -0.0035070913 -0.0079875005 0.0041210265 -0.0066548 -390.40277 0 762100 -390.40277 -390.40277 0.010887631 0.025464834 0.0054044883 0.0017935698 -390.40277 0 762197 -390.40277 -390.40277 0.0028337694 0.0030279998 0.0025005888 0.0029727195 -390.40277 0 Loop time of 0.570125 on 1 procs for 769 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401788194 -390.402769601 -390.402769601 Force two-norm initial, final = 0.327597 6.5941e-06 Force max component initial, final = 0.235153 3.65123e-06 Final line search alpha, max atom move = 1 3.65123e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46229 | 0.46229 | 0.46229 | 0.0 | 81.09 Neigh | 0.017106 | 0.017106 | 0.017106 | 0.0 | 3.00 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 3.28 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.005193 | 0.005193 | 0.005193 | 0.0 | 0.91 Other | | 0.06665 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762197 -390.41896 -390.41896 -98.397936 -99.194006 -5.5597755 -190.44003 -390.41896 0 762200 -390.41902 -390.41902 57.733189 54.973687 -13.968981 132.19486 -390.41902 0 762300 -390.42014 -390.42014 -0.56281383 -8.7222337 1.1011146 5.9326776 -390.42014 0 762400 -390.42015 -390.42015 7.2049092 17.93132 6.9958403 -3.3124329 -390.42015 0 762500 -390.42016 -390.42016 4.3991123 3.7841801 5.479518 3.933639 -390.42016 0 762600 -390.42016 -390.42016 -0.069251216 -0.057737778 -0.068426932 -0.081588938 -390.42016 0 762700 -390.42016 -390.42016 0.062414027 0.093923541 0.17349535 -0.08017681 -390.42016 0 762800 -390.42016 -390.42016 0.11358338 -0.020922107 0.15580158 0.20587068 -390.42016 0 762900 -390.42016 -390.42016 0.00014758711 0.0012347846 -0.0013205161 0.00052849286 -390.42016 0 763000 -390.42016 -390.42016 -5.8664902e-05 0.00010532379 -8.2073745e-05 -0.00019924475 -390.42016 0 763100 -390.42016 -390.42016 -3.4430433e-06 4.4126015e-06 -8.8727654e-06 -5.868966e-06 -390.42016 0 763200 -390.42016 -390.42016 -1.1031621e-07 -8.9344733e-08 -1.0572982e-07 -1.3587407e-07 -390.42016 0 763272 -390.42016 -390.42016 -9.012194e-08 -1.2111188e-07 -6.517574e-08 -8.40782e-08 -390.42016 0 Loop time of 0.84133 on 1 procs for 1075 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.418957018 -390.420158692 -390.420158692 Force two-norm initial, final = 0.276956 1.94769e-10 Force max component initial, final = 0.229609 1.45999e-10 Final line search alpha, max atom move = 1 1.45999e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68239 | 0.68239 | 0.68239 | 0.0 | 81.11 Neigh | 0.046264 | 0.046264 | 0.046264 | 0.0 | 5.50 Comm | 0.02793 | 0.02793 | 0.02793 | 0.0 | 3.32 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.13 Other | | 0.08343 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763272 -390.43891 -390.43891 -69.108841 -44.710667 3.2282596 -165.84412 -390.43891 0 763300 -390.43995 -390.43995 -26.292193 -16.269714 -30.967489 -31.639375 -390.43995 0 763400 -390.44004 -390.44004 -18.870511 -4.6998068 -25.409416 -26.502309 -390.44004 0 763500 -390.44004 -390.44004 -0.57526753 -2.0633513 -0.13943573 0.47698445 -390.44004 0 763600 -390.44005 -390.44005 0.28562795 0.48368113 -0.22264663 0.59584935 -390.44005 0 763700 -390.44005 -390.44005 0.043787735 0.035105484 -0.00012943092 0.096387152 -390.44005 0 763800 -390.44005 -390.44005 -0.12022166 -0.07383772 -0.1837968 -0.10303046 -390.44005 0 763852 -390.44005 -390.44005 0.025634748 0.044179902 0.01613953 0.016584811 -390.44005 0 Loop time of 0.482779 on 1 procs for 580 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438907324 -390.440050668 -390.440050668 Force two-norm initial, final = 0.228279 9.83893e-05 Force max component initial, final = 0.199913 5.32459e-05 Final line search alpha, max atom move = 1 5.32459e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37888 | 0.37888 | 0.37888 | 0.0 | 78.48 Neigh | 0.040474 | 0.040474 | 0.040474 | 0.0 | 8.38 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 3.40 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.14 Other | | 0.04624 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763852 -390.4595 -390.4595 -88.579783 -30.986066 11.231878 -245.98516 -390.4595 0 763900 -390.46084 -390.46084 13.244534 21.061917 48.77203 -30.100344 -390.46084 0 764000 -390.46104 -390.46104 2.6866829 2.8376021 3.1434016 2.0790449 -390.46104 0 764100 -390.46105 -390.46105 -0.1581537 -0.026334572 -0.25235009 -0.19577644 -390.46105 0 764200 -390.46105 -390.46105 -0.032637879 -0.34170077 0.21308712 0.030700012 -390.46105 0 764300 -390.46105 -390.46105 -0.058940688 -0.13306655 -0.079844443 0.036088932 -390.46105 0 764400 -390.46105 -390.46105 0.20721908 0.34904531 0.26012632 0.012485592 -390.46105 0 764500 -390.46105 -390.46105 -0.03180327 -0.041131997 -0.04846652 -0.0058112911 -390.46105 0 764600 -390.46105 -390.46105 0.004860308 0.0023363826 0.0031281276 0.0091164139 -390.46105 0 764604 -390.46105 -390.46105 0.051121095 0.030323986 0.086260218 0.036779081 -390.46105 0 Loop time of 0.616943 on 1 procs for 752 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459497184 -390.461049525 -390.461049525 Force two-norm initial, final = 0.313019 0.000119378 Force max component initial, final = 0.296459 0.000103907 Final line search alpha, max atom move = 1 0.000103907 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48425 | 0.48425 | 0.48425 | 0.0 | 78.49 Neigh | 0.049065 | 0.049065 | 0.049065 | 0.0 | 7.95 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 3.50 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.13 Other | | 0.06103 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764604 -390.48108 -390.48108 -38.380963 25.863369 31.799589 -172.80585 -390.48108 0 764700 -390.48192 -390.48192 -20.620729 -19.58422 -17.150438 -25.127531 -390.48192 0 764800 -390.48193 -390.48193 0.35422112 0.0057378675 0.60639358 0.45053191 -390.48193 0 764900 -390.48193 -390.48193 0.091543154 -0.10266625 0.44698418 -0.069688466 -390.48193 0 765000 -390.48193 -390.48193 -0.20616858 -0.24306981 -0.33113903 -0.044296903 -390.48193 0 765100 -390.48193 -390.48193 -0.19309859 -0.22072722 -0.067087249 -0.2914813 -390.48193 0 765200 -390.48193 -390.48193 0.0010555459 -0.0043796207 -0.0067346859 0.014280944 -390.48193 0 765300 -390.48193 -390.48193 0.0057603442 0.0090652654 -0.0040383639 0.012254131 -390.48193 0 765400 -390.48193 -390.48193 -9.5417671e-07 -3.1833131e-05 2.2085407e-05 6.8851942e-06 -390.48193 0 765500 -390.48193 -390.48193 -1.6444554e-08 3.9181053e-08 2.5747967e-07 -3.4599438e-07 -390.48193 0 765541 -390.48193 -390.48193 5.5878848e-07 4.5024475e-07 7.1952128e-07 5.065994e-07 -390.48193 0 Loop time of 0.727935 on 1 procs for 937 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481084941 -390.481928451 -390.481928451 Force two-norm initial, final = 0.224638 1.19989e-09 Force max component initial, final = 0.208201 8.66627e-10 Final line search alpha, max atom move = 1 8.66627e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57851 | 0.57851 | 0.57851 | 0.0 | 79.47 Neigh | 0.046324 | 0.046324 | 0.046324 | 0.0 | 6.36 Comm | 0.023678 | 0.023678 | 0.023678 | 0.0 | 3.25 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.14 Other | | 0.07826 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765541 -390.49701 -390.49701 -19.790677 44.69236 47.981628 -152.04602 -390.49701 0 765600 -390.49729 -390.49729 -2.5482634 0.69064924 -4.114145 -4.2212944 -390.49729 0 765700 -390.4973 -390.4973 0.67593231 0.55753309 0.87877342 0.59149042 -390.4973 0 765800 -390.49731 -390.49731 -1.199834 -0.62693046 -1.4010177 -1.5715537 -390.49731 0 765900 -390.49731 -390.49731 -0.10197229 -0.23945401 0.21649994 -0.28296279 -390.49731 0 766000 -390.49731 -390.49731 0.009471333 0.018297316 0.0099340944 0.00018258827 -390.49731 0 766041 -390.49731 -390.49731 0.0098081706 0.020712431 -0.037002255 0.045714336 -390.49731 0 Loop time of 0.387243 on 1 procs for 500 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497007424 -390.497305699 -390.497305699 Force two-norm initial, final = 0.202961 9.24792e-05 Force max component initial, final = 0.183156 5.50821e-05 Final line search alpha, max atom move = 1 5.50821e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30879 | 0.30879 | 0.30879 | 0.0 | 79.74 Neigh | 0.024574 | 0.024574 | 0.024574 | 0.0 | 6.35 Comm | 0.013123 | 0.013123 | 0.013123 | 0.0 | 3.39 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.13 Other | | 0.04016 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766041 -390.50197 -390.50197 38.568389 70.753454 76.203415 -31.251703 -390.50197 0 766100 -390.502 -390.502 -0.022482846 -0.27928582 -0.099382972 0.31122026 -390.502 0 766200 -390.502 -390.502 0.28720689 0.30345307 0.35421536 0.20395223 -390.502 0 766300 -390.502 -390.502 0.015103306 0.048798485 -0.01782968 0.014341114 -390.502 0 766400 -390.502 -390.502 -0.0041947311 -0.0046740116 -0.0031785827 -0.004731599 -390.502 0 766500 -390.502 -390.502 0.00026570875 0.00030568483 0.0002725829 0.00021885851 -390.502 0 766600 -390.502 -390.502 2.6267821e-05 -3.7522944e-05 -7.2177505e-05 0.00018850391 -390.502 0 766700 -390.502 -390.502 2.2045463e-06 1.2426256e-05 2.1785418e-06 -7.9911588e-06 -390.502 0 766800 -390.502 -390.502 -6.0635515e-08 4.1754879e-07 1.4220573e-07 -7.4166106e-07 -390.502 0 766900 -390.502 -390.502 -1.1986864e-08 -1.2621015e-08 -1.2021616e-08 -1.131796e-08 -390.502 0 766984 -390.502 -390.502 -7.8816859e-09 -5.3319795e-09 -4.4216617e-09 -1.3891417e-08 -390.502 0 Loop time of 0.689206 on 1 procs for 943 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501966713 -390.502001196 -390.502001196 Force two-norm initial, final = 0.132174 1.8934e-11 Force max component initial, final = 0.091789 1.67356e-11 Final line search alpha, max atom move = 1 1.67356e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.589 | 0.589 | 0.589 | 0.0 | 85.46 Neigh | 0.0057573 | 0.0057573 | 0.0057573 | 0.0 | 0.84 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 3.11 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.14 Other | | 0.07184 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766984 -390.49421 -390.49421 111.87732 86.024274 92.283143 157.32456 -390.49421 0 767000 -390.49478 -390.49478 5.8584691 -50.065357 -2.084375 69.725139 -390.49478 0 767100 -390.49489 -390.49489 0.61851249 0.47312849 -1.511331 2.89374 -390.49489 0 767200 -390.49489 -390.49489 -0.29425045 0.19648382 -0.61588164 -0.46335353 -390.49489 0 767300 -390.49489 -390.49489 -0.0069205882 -0.046802107 -0.015441548 0.04148189 -390.49489 0 767400 -390.49489 -390.49489 -0.038314932 -0.05190486 -0.031796759 -0.031243177 -390.49489 0 767458 -390.49489 -390.49489 -0.015427738 -0.012516975 -0.024545154 -0.0092210843 -390.49489 0 Loop time of 0.34979 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494205786 -390.494890327 -390.494890327 Force two-norm initial, final = 0.25472 3.74657e-05 Force max component initial, final = 0.189509 2.95696e-05 Final line search alpha, max atom move = 1 2.95696e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27883 | 0.27883 | 0.27883 | 0.0 | 79.71 Neigh | 0.021579 | 0.021579 | 0.021579 | 0.0 | 6.17 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 3.51 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.15 Other | | 0.0365 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767458 -390.47469 -390.47469 108.5875 32.920952 58.874303 233.96725 -390.47469 0 767500 -390.47618 -390.47618 -2.4358361 10.224643 -34.919568 17.387416 -390.47618 0 767600 -390.47632 -390.47632 0.65189876 0.12728791 0.80835907 1.0200493 -390.47632 0 767700 -390.47633 -390.47633 0.64402629 -0.60773854 0.98112722 1.5586902 -390.47633 0 767800 -390.47633 -390.47633 0.20503871 0.098526967 0.18230594 0.33428323 -390.47633 0 767900 -390.47633 -390.47633 -0.051634561 0.019055113 -0.086726786 -0.08723201 -390.47633 0 767955 -390.47633 -390.47633 0.0013652485 0.0072257938 -0.023712752 0.020582704 -390.47633 0 Loop time of 0.410308 on 1 procs for 497 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474693698 -390.476327881 -390.476327881 Force two-norm initial, final = 0.316311 7.62009e-05 Force max component initial, final = 0.281882 2.85751e-05 Final line search alpha, max atom move = 1 2.85751e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30946 | 0.30946 | 0.30946 | 0.0 | 75.42 Neigh | 0.042216 | 0.042216 | 0.042216 | 0.0 | 10.29 Comm | 0.018694 | 0.018694 | 0.018694 | 0.0 | 4.56 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.03928 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767955 -390.44749 -390.44749 106.85624 31.376047 13.200624 275.99204 -390.44749 0 768000 -390.44972 -390.44972 -20.634219 -23.13204 -18.609186 -20.161431 -390.44972 0 768100 -390.44986 -390.44986 -5.2924047 -2.3338915 -5.8228009 -7.7205218 -390.44986 0 768200 -390.44986 -390.44986 0.2292664 -0.035936307 0.32234551 0.40138999 -390.44986 0 768300 -390.44986 -390.44986 -0.38432204 -0.83972195 -0.1954532 -0.11779097 -390.44986 0 768400 -390.44986 -390.44986 -0.14921353 -0.13550233 -0.021805226 -0.29033305 -390.44986 0 768500 -390.44986 -390.44986 -0.00076954136 0.025504483 0.021477394 -0.049290501 -390.44986 0 768600 -390.44986 -390.44986 -0.15934529 -0.21792479 -0.14692723 -0.11318385 -390.44986 0 768700 -390.44986 -390.44986 -0.00046136344 -0.0009722018 -0.00042781415 1.5925628e-05 -390.44986 0 768800 -390.44986 -390.44986 -0.00011754385 -0.00045359816 -0.0007783645 0.00087933113 -390.44986 0 768900 -390.44986 -390.44986 -3.5102432e-05 -0.00016713842 0.00020049065 -0.00013865952 -390.44986 0 768954 -390.44986 -390.44986 -6.2272876e-06 -9.1837331e-06 1.7221512e-07 -9.6703447e-06 -390.44986 0 Loop time of 0.733019 on 1 procs for 999 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.447485288 -390.449862504 -390.449862504 Force two-norm initial, final = 0.365141 1.64837e-08 Force max component initial, final = 0.332597 1.16509e-08 Final line search alpha, max atom move = 1 1.16509e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59707 | 0.59707 | 0.59707 | 0.0 | 81.45 Neigh | 0.029893 | 0.029893 | 0.029893 | 0.0 | 4.08 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 3.46 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.03 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.14 Other | | 0.07944 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768954 -390.41657 -390.41657 161.92896 59.635809 36.91094 389.24013 -390.41657 0 769000 -390.41972 -390.41972 45.453775 11.453363 39.008928 85.899035 -390.41972 0 769100 -390.41993 -390.41993 2.7954832 12.340285 0.56410172 -4.5179374 -390.41993 0 769200 -390.41996 -390.41996 5.8107218 18.027609 1.3603838 -1.9558273 -390.41996 0 769300 -390.41997 -390.41997 -0.0022325061 1.4322332 0.10926258 -1.5481933 -390.41997 0 769400 -390.41997 -390.41997 -0.69336215 0.59391573 -1.0831274 -1.5908748 -390.41997 0 769500 -390.41997 -390.41997 -0.10161216 -0.69192745 0.17903561 0.20805537 -390.41997 0 769600 -390.41997 -390.41997 -0.2067836 -0.15403668 -0.40631932 -0.059994818 -390.41997 0 769700 -390.41997 -390.41997 -0.014900543 0.097964684 0.028938549 -0.17160486 -390.41997 0 769800 -390.41997 -390.41997 1.7012658e-06 -0.001086525 0.00063721907 0.00045440977 -390.41997 0 769900 -390.41997 -390.41997 -0.0036710125 -0.0027824856 -0.0049640565 -0.0032664954 -390.41997 0 770000 -390.41997 -390.41997 -0.0015942389 -0.0012645978 -0.0024000347 -0.0011180843 -390.41997 0 770048 -390.41997 -390.41997 5.7496151e-05 9.4405246e-05 1.6954131e-05 6.1129077e-05 -390.41997 0 Loop time of 0.810112 on 1 procs for 1094 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416568875 -390.419971193 -390.419971193 Force two-norm initial, final = 0.507358 1.84024e-07 Force max component initial, final = 0.469185 1.1385e-07 Final line search alpha, max atom move = 1 1.1385e-07 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62603 | 0.62603 | 0.62603 | 0.0 | 77.28 Neigh | 0.070006 | 0.070006 | 0.070006 | 0.0 | 8.64 Comm | 0.029765 | 0.029765 | 0.029765 | 0.0 | 3.67 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.03 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.14 Other | | 0.08295 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770048 -390.38705 -390.38705 181.1477 75.923051 41.257458 426.26259 -390.38705 0 770100 -390.3905 -390.3905 -48.245574 -13.277216 -38.329872 -93.129635 -390.3905 0 770200 -390.39084 -390.39084 3.6556984 13.404832 1.6381609 -4.0758978 -390.39084 0 770300 -390.39086 -390.39086 -0.19939455 -1.5843692 0.16586861 0.82031699 -390.39086 0 770400 -390.39086 -390.39086 -0.25781873 -1.1261269 0.40071126 -0.048040543 -390.39086 0 770500 -390.39086 -390.39086 0.31903792 0.26145319 0.1965594 0.49910115 -390.39086 0 770600 -390.39086 -390.39086 -0.11554288 -0.17685807 -0.020639121 -0.14913147 -390.39086 0 770637 -390.39086 -390.39086 0.018300406 0.031360696 0.066940808 -0.043400285 -390.39086 0 Loop time of 0.481984 on 1 procs for 589 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.387050957 -390.390860053 -390.390860053 Force two-norm initial, final = 0.553935 0.000113991 Force max component initial, final = 0.513998 8.0765e-05 Final line search alpha, max atom move = 1 8.0765e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34796 | 0.34796 | 0.34796 | 0.0 | 72.19 Neigh | 0.067759 | 0.067759 | 0.067759 | 0.0 | 14.06 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 3.89 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.12 Other | | 0.04683 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770637 -390.3623 -390.3623 202.58784 116.8109 58.720292 432.23232 -390.3623 0 770700 -390.36562 -390.36562 -4.6670195 49.456053 -5.3984423 -58.05867 -390.36562 0 770800 -390.36583 -390.36583 6.6153523 4.2590745 6.6293002 8.9576821 -390.36583 0 770900 -390.36593 -390.36593 9.8233882 10.724862 10.253829 8.4914735 -390.36593 0 771000 -390.36593 -390.36593 -2.7890856 -5.7917446 -1.9466548 -0.62885728 -390.36593 0 771100 -390.36593 -390.36593 -0.66491932 -1.1750659 -0.030628551 -0.7890635 -390.36593 0 771200 -390.36593 -390.36593 0.34728663 0.9470146 -0.37348241 0.4683277 -390.36593 0 771300 -390.36593 -390.36593 -0.028114595 -0.15363856 -0.0018194393 0.071114217 -390.36593 0 771400 -390.36593 -390.36593 -0.0118407 0.0046210251 -0.11153894 0.071395818 -390.36593 0 771500 -390.36593 -390.36593 0.0087043586 0.011211231 0.0072741385 0.0076277064 -390.36593 0 771600 -390.36593 -390.36593 -0.023623571 -0.035621405 -0.0089241559 -0.026325152 -390.36593 0 771700 -390.36593 -390.36593 -0.00091965429 0.0034755882 0.0033788648 -0.0096134159 -390.36593 0 771732 -390.36593 -390.36593 -0.00011295226 0.00052330883 -0.00056957898 -0.00029258662 -390.36593 0 Loop time of 0.894101 on 1 procs for 1095 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362302255 -390.365931298 -390.365931298 Force two-norm initial, final = 0.570346 1.5594e-06 Force max component initial, final = 0.521423 6.87491e-07 Final line search alpha, max atom move = 1 6.87491e-07 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66791 | 0.66791 | 0.66791 | 0.0 | 74.70 Neigh | 0.10712 | 0.10712 | 0.10712 | 0.0 | 11.98 Comm | 0.031853 | 0.031853 | 0.031853 | 0.0 | 3.56 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.12 Other | | 0.08594 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 250 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771732 -390.3579 -390.3579 60.263504 45.308052 12.228121 123.25434 -390.3579 0 771800 -390.35824 -390.35824 -12.138098 -22.2133 -8.4471817 -5.7538126 -390.35824 0 771900 -390.35825 -390.35825 2.4624226 -11.076279 2.5012317 15.962315 -390.35825 0 772000 -390.35826 -390.35826 5.6401686 10.577376 4.1331463 2.2099834 -390.35826 0 772100 -390.35826 -390.35826 -0.47345876 -1.301005 0.01146299 -0.13083426 -390.35826 0 772200 -390.35826 -390.35826 -0.11031253 -0.24321045 -0.08434369 -0.0033834411 -390.35826 0 772300 -390.35826 -390.35826 -0.37422241 -0.46603821 -0.48587054 -0.17075848 -390.35826 0 772359 -390.35826 -390.35826 0.025864891 0.0064893396 0.052381926 0.018723408 -390.35826 0 Loop time of 0.529486 on 1 procs for 627 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357903094 -390.3582616 -390.3582616 Force two-norm initial, final = 0.169135 6.95577e-05 Force max component initial, final = 0.14875 6.32277e-05 Final line search alpha, max atom move = 1 6.32277e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40541 | 0.40541 | 0.40541 | 0.0 | 76.57 Neigh | 0.047698 | 0.047698 | 0.047698 | 0.0 | 9.01 Comm | 0.019563 | 0.019563 | 0.019563 | 0.0 | 3.69 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.13 Other | | 0.05598 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772359 -390.33724 -390.33724 141.93343 81.493608 25.38325 318.92342 -390.33724 0 772400 -390.33916 -390.33916 13.192471 34.401981 12.300131 -7.1246984 -390.33916 0 772500 -390.33933 -390.33933 8.6651966 6.3821512 8.879942 10.733497 -390.33933 0 772600 -390.33935 -390.33935 1.5225537 0.97364082 1.6441762 1.949844 -390.33935 0 772700 -390.33936 -390.33936 -0.032066734 0.032449129 -0.042755393 -0.085893939 -390.33936 0 772800 -390.33936 -390.33936 0.22656334 0.2489558 -0.17698341 0.60771762 -390.33936 0 772900 -390.33936 -390.33936 -0.15233158 -0.51803842 0.040119179 0.020924516 -390.33936 0 773000 -390.33936 -390.33936 -0.080221803 -0.148405 -0.094253297 0.0019928862 -390.33936 0 773100 -390.33936 -390.33936 -0.070694098 -0.065097036 -0.10880221 -0.038183049 -390.33936 0 773200 -390.33936 -390.33936 0.0060659562 0.017945827 0.0020561427 -0.0018041014 -390.33936 0 773300 -390.33936 -390.33936 -0.00051974305 0.0005846021 -0.0014399014 -0.00070392988 -390.33936 0 773400 -390.33936 -390.33936 -7.4889814e-05 -0.00010207095 9.9587856e-05 -0.00022218635 -390.33936 0 773500 -390.33936 -390.33936 -6.4488312e-08 -8.2947289e-07 1.9678219e-06 -1.331814e-06 -390.33936 0 773600 -390.33936 -390.33936 6.5990282e-09 -2.1742675e-08 4.0507598e-08 1.0321617e-09 -390.33936 0 773662 -390.33936 -390.33936 -7.3913784e-09 1.665569e-10 -2.2147282e-08 -1.9340998e-10 -390.33936 0 Loop time of 1.06435 on 1 procs for 1303 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337239287 -390.33935888 -390.33935888 Force two-norm initial, final = 0.423437 2.72365e-11 Force max component initial, final = 0.384945 2.67418e-11 Final line search alpha, max atom move = 1 2.67418e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84706 | 0.84706 | 0.84706 | 0.0 | 79.58 Neigh | 0.07814 | 0.07814 | 0.07814 | 0.0 | 7.34 Comm | 0.036346 | 0.036346 | 0.036346 | 0.0 | 3.41 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.13 Other | | 0.1012 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 200 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773662 -390.32023 -390.32023 107.65429 42.342682 7.2225069 273.39769 -390.32023 0 773700 -390.32162 -390.32162 38.91718 22.40396 20.543759 73.803821 -390.32162 0 773800 -390.3217 -390.3217 -4.4511591 0.41408743 -4.8599186 -8.9076462 -390.3217 0 773900 -390.32173 -390.32173 0.38094888 0.54998541 0.25756114 0.3353001 -390.32173 0 774000 -390.32173 -390.32173 -0.12497836 -0.52518602 0.1359282 0.014322732 -390.32173 0 774100 -390.32173 -390.32173 -0.090593311 -0.21310831 0.062253202 -0.12092482 -390.32173 0 774200 -390.32173 -390.32173 -0.69361895 -1.3317826 -0.38864954 -0.36042469 -390.32173 0 774252 -390.32173 -390.32173 -0.023658311 -0.03619079 -0.00044301124 -0.034341133 -390.32173 0 Loop time of 0.448677 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320232949 -390.321729157 -390.321729157 Force two-norm initial, final = 0.355536 6.7042e-05 Force max component initial, final = 0.330078 4.37027e-05 Final line search alpha, max atom move = 1 4.37027e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33339 | 0.33339 | 0.33339 | 0.0 | 74.30 Neigh | 0.052857 | 0.052857 | 0.052857 | 0.0 | 11.78 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 3.88 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.14 Other | | 0.04432 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 160 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774252 -390.30539 -390.30539 61.499349 27.848537 -52.178835 208.82835 -390.30539 0 774300 -390.30622 -390.30622 44.47664 73.028572 37.622935 22.778411 -390.30622 0 774400 -390.30626 -390.30626 3.1888861 1.4129155 3.4047522 4.7489906 -390.30626 0 774500 -390.30627 -390.30627 1.0184051 -0.68480578 1.4254758 2.3145454 -390.30627 0 774600 -390.30627 -390.30627 0.12409745 0.040374855 0.14980417 0.18211333 -390.30627 0 774700 -390.30627 -390.30627 -0.3045008 -0.52916195 -0.3199986 -0.064341838 -390.30627 0 774800 -390.30627 -390.30627 0.19358918 -0.048831062 0.45115902 0.17843958 -390.30627 0 774900 -390.30627 -390.30627 -0.13028705 -0.72077087 0.23390868 0.096001038 -390.30627 0 775000 -390.30627 -390.30627 0.0053793869 0.010786857 0.0010200001 0.0043313033 -390.30627 0 775100 -390.30627 -390.30627 0.0064340194 0.012128581 0.00056116778 0.0066123088 -390.30627 0 775200 -390.30627 -390.30627 0.0056426209 0.010807195 0.001682724 0.0044379435 -390.30627 0 775300 -390.30627 -390.30627 0.0021801569 0.00083627925 0.0047031051 0.0010010865 -390.30627 0 775400 -390.30627 -390.30627 0.0004279053 0.00061809514 3.9965166e-05 0.00062565558 -390.30627 0 775500 -390.30627 -390.30627 2.7893237e-06 -5.3195314e-06 1.2072364e-05 1.6151383e-06 -390.30627 0 775600 -390.30627 -390.30627 7.1774049e-08 -3.6664848e-08 8.391247e-09 2.4359575e-07 -390.30627 0 775681 -390.30627 -390.30627 1.1904594e-08 -1.1515006e-09 2.2071831e-08 1.4793453e-08 -390.30627 0 Loop time of 1.04274 on 1 procs for 1429 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.305391172 -390.306268315 -390.306268315 Force two-norm initial, final = 0.278615 4.21218e-11 Force max component initial, final = 0.252173 2.66596e-11 Final line search alpha, max atom move = 1 2.66596e-11 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84725 | 0.84725 | 0.84725 | 0.0 | 81.25 Neigh | 0.044154 | 0.044154 | 0.044154 | 0.0 | 4.23 Comm | 0.036467 | 0.036467 | 0.036467 | 0.0 | 3.50 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.03 Modify | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.15 Other | | 0.1131 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775681 -390.29362 -390.29362 64.580262 60.217976 -46.201461 179.72427 -390.29362 0 775700 -390.29414 -390.29414 -82.218173 -93.986928 -83.13396 -69.53363 -390.29414 0 775800 -390.29422 -390.29422 1.6698603 -19.00153 11.506863 12.504248 -390.29422 0 775900 -390.29424 -390.29424 0.10364355 -4.1929147 3.1454959 1.3583494 -390.29424 0 776000 -390.29425 -390.29425 0.88407813 2.7040269 -0.19210893 0.14031644 -390.29425 0 776100 -390.29425 -390.29425 -0.96976536 3.8954827 -4.3378108 -2.466968 -390.29425 0 776200 -390.29425 -390.29425 0.54624411 0.24182677 0.82192861 0.57497694 -390.29425 0 776300 -390.29425 -390.29425 0.048740139 0.15495195 0.17887474 -0.18760628 -390.29425 0 776400 -390.29425 -390.29425 -0.11152778 -0.1368302 0.18802912 -0.38578226 -390.29425 0 776461 -390.29425 -390.29425 0.0055516236 0.010164502 0.014008684 -0.0075183158 -390.29425 0 Loop time of 0.712348 on 1 procs for 780 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.293616617 -390.294248343 -390.294248343 Force two-norm initial, final = 0.248551 3.20516e-05 Force max component initial, final = 0.217056 1.69226e-05 Final line search alpha, max atom move = 1 1.69226e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53366 | 0.53366 | 0.53366 | 0.0 | 74.92 Neigh | 0.0927 | 0.0927 | 0.0927 | 0.0 | 13.01 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 3.09 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.11 Other | | 0.06305 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776461 -390.28584 -390.28584 68.853202 101.88064 -37.344874 142.02384 -390.28584 0 776500 -390.2862 -390.2862 -9.6154994 -13.208247 -2.3613193 -13.276932 -390.2862 0 776600 -390.28622 -390.28622 1.8586548 12.33538 -13.991174 7.2317591 -390.28622 0 776700 -390.28623 -390.28623 4.6926759 7.4118862 1.8519007 4.8142408 -390.28623 0 776800 -390.28624 -390.28624 -0.42507211 -1.684063 1.2821456 -0.87329892 -390.28624 0 776900 -390.28624 -390.28624 0.7910561 -0.33047398 2.5758545 0.12778774 -390.28624 0 777000 -390.28624 -390.28624 0.8839688 -1.5325698 4.5266493 -0.3421731 -390.28624 0 777100 -390.28624 -390.28624 1.100157 1.5736136 0.66753177 1.0593257 -390.28624 0 777200 -390.28624 -390.28624 0.16536326 0.49795762 -0.28064475 0.27877693 -390.28624 0 777300 -390.28624 -390.28624 -0.043644753 -0.022044607 -0.12180563 0.012915975 -390.28624 0 777400 -390.28624 -390.28624 0.19127788 0.13174581 -0.048021358 0.49010918 -390.28624 0 777500 -390.28624 -390.28624 0.0055501846 0.015800781 -0.00021395414 0.0010637267 -390.28624 0 777529 -390.28624 -390.28624 0.019591303 3.798093e-05 0.031775419 0.026960508 -390.28624 0 Loop time of 1.0434 on 1 procs for 1068 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285837798 -390.286244186 -390.286244186 Force two-norm initial, final = 0.224513 5.41782e-05 Force max component initial, final = 0.17155 3.83901e-05 Final line search alpha, max atom move = 1 3.83901e-05 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83976 | 0.83976 | 0.83976 | 0.0 | 80.48 Neigh | 0.022949 | 0.022949 | 0.022949 | 0.0 | 2.20 Comm | 0.027752 | 0.027752 | 0.027752 | 0.0 | 2.66 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.11 Other | | 0.1516 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777529 -390.28267 -390.28267 82.255996 159.81774 -24.260111 111.21036 -390.28267 0 777600 -390.28289 -390.28289 3.3863305 2.6318385 5.4642006 2.0629526 -390.28289 0 777700 -390.2829 -390.2829 2.1109416 2.0937695 2.4028392 1.8362159 -390.2829 0 777800 -390.28291 -390.28291 -4.8932533 -0.75856375 -14.391899 0.47070272 -390.28291 0 777900 -390.28291 -390.28291 0.012833658 0.89017728 -1.7610805 0.90940423 -390.28291 0 778000 -390.28291 -390.28291 -0.87732261 -2.0597311 -1.2878731 0.71563638 -390.28291 0 778100 -390.28291 -390.28291 -0.045045106 -0.0012858175 -0.14805942 0.014209917 -390.28291 0 778200 -390.28291 -390.28291 0.093642122 0.1729427 0.075914374 0.03206929 -390.28291 0 778250 -390.28291 -390.28291 -0.012846322 -0.01397473 -0.0053882571 -0.019175978 -390.28291 0 Loop time of 0.645244 on 1 procs for 721 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282668191 -390.282906145 -390.282906145 Force two-norm initial, final = 0.241363 3.11884e-05 Force max component initial, final = 0.193072 2.31675e-05 Final line search alpha, max atom move = 1 2.31675e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48959 | 0.48959 | 0.48959 | 0.0 | 75.88 Neigh | 0.078128 | 0.078128 | 0.078128 | 0.0 | 12.11 Comm | 0.017857 | 0.017857 | 0.017857 | 0.0 | 2.77 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.10 Other | | 0.05888 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778250 -390.2825 -390.2825 5.184535 9.1800288 -16.539367 22.912943 -390.2825 0 778300 -390.28252 -390.28252 -4.4988863 -4.3364386 -5.4928563 -3.6673641 -390.28252 0 778400 -390.28252 -390.28252 1.8010833 1.664525 1.9247595 1.8139656 -390.28252 0 778500 -390.28252 -390.28252 0.24779111 -0.039289046 1.0333657 -0.25070337 -390.28252 0 778600 -390.28252 -390.28252 -0.024916866 0.020140648 0.14096362 -0.23585487 -390.28252 0 778634 -390.28252 -390.28252 0.027954453 -0.0080377461 0.051373601 0.040527505 -390.28252 0 Loop time of 0.242727 on 1 procs for 384 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282504234 -390.282522021 -390.282522021 Force two-norm initial, final = 0.0378241 0.000101156 Force max component initial, final = 0.0276841 6.20737e-05 Final line search alpha, max atom move = 1 6.20737e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19797 | 0.19797 | 0.19797 | 0.0 | 81.56 Neigh | 0.010041 | 0.010041 | 0.010041 | 0.0 | 4.14 Comm | 0.0085773 | 0.0085773 | 0.0085773 | 0.0 | 3.53 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.15 Other | | 0.0257 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778634 -390.28232 -390.28232 -6.0873665 10.920201 -6.5421533 -22.640148 -390.28232 0 778700 -390.28233 -390.28233 -0.25280536 -0.24191646 -0.31092204 -0.20557758 -390.28233 0 778800 -390.28233 -390.28233 -0.28190598 -0.054608062 -0.36175896 -0.4293509 -390.28233 0 778900 -390.28233 -390.28233 0.038672868 0.037784856 0.043080684 0.035153064 -390.28233 0 779000 -390.28233 -390.28233 0.0023045688 0.0019550322 0.0017136587 0.0032450155 -390.28233 0 779100 -390.28233 -390.28233 0.0033042231 0.0074502742 0.0018123566 0.00065003858 -390.28233 0 779200 -390.28233 -390.28233 0.00037694062 0.0001002926 0.00049066519 0.00053986405 -390.28233 0 779300 -390.28233 -390.28233 0.00020369346 -0.00016361845 0.0011114442 -0.00033674534 -390.28233 0 779400 -390.28233 -390.28233 5.8905428e-06 -2.0627805e-06 1.8161899e-05 1.5725098e-06 -390.28233 0 779500 -390.28233 -390.28233 3.1324182e-06 9.9155557e-06 -1.4500686e-05 1.3982385e-05 -390.28233 0 779600 -390.28233 -390.28233 3.9105137e-08 -3.2535567e-09 8.8391393e-09 1.1172983e-07 -390.28233 0 779700 -390.28233 -390.28233 -5.3244851e-09 -8.0607138e-09 -1.5059342e-09 -6.4068073e-09 -390.28233 0 779769 -390.28233 -390.28233 -3.4940933e-09 -9.6379221e-10 -3.4956183e-09 -6.0228695e-09 -390.28233 0 Loop time of 1.2257 on 1 procs for 1135 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282324795 -390.282330207 -390.282330207 Force two-norm initial, final = 0.032469 9.83792e-12 Force max component initial, final = 0.0273552 7.27727e-12 Final line search alpha, max atom move = 1 7.27727e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 82.61 Neigh | 0.0058799 | 0.0058799 | 0.0058799 | 0.0 | 0.48 Comm | 0.04197 | 0.04197 | 0.04197 | 0.0 | 3.42 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.09 Other | | 0.1641 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779769 -390.28328 -390.28328 -59.767665 -93.742138 1.7830258 -87.343882 -390.28328 0 779800 -390.28339 -390.28339 19.921264 23.268396 19.740096 16.755301 -390.28339 0 779900 -390.28342 -390.28342 7.2937124 5.495415 12.217294 4.1684281 -390.28342 0 780000 -390.28342 -390.28342 1.1814058 1.2246744 1.3481976 0.97134519 -390.28342 0 780100 -390.28342 -390.28342 -0.41655331 -0.7772473 -0.23068219 -0.24173044 -390.28342 0 780200 -390.28342 -390.28342 0.26278595 0.21326118 0.36741816 0.20767852 -390.28342 0 780300 -390.28342 -390.28342 0.01225249 0.0042625548 0.012454324 0.020040592 -390.28342 0 780400 -390.28342 -390.28342 -0.011515749 -0.027405514 -0.023076805 0.015935071 -390.28342 0 780500 -390.28342 -390.28342 -0.0074204624 -0.015917872 -0.013459628 0.0071161133 -390.28342 0 780600 -390.28342 -390.28342 -0.00015625256 -0.00070803211 -7.8754419e-05 0.00031802885 -390.28342 0 780700 -390.28342 -390.28342 -3.6905036e-05 -3.6526373e-05 -3.3395118e-05 -4.0793618e-05 -390.28342 0 780800 -390.28342 -390.28342 -2.0166399e-07 8.492369e-08 -1.7533189e-07 -5.1458377e-07 -390.28342 0 780816 -390.28342 -390.28342 -2.0129308e-07 -3.9537902e-08 -2.8633476e-07 -2.7800659e-07 -390.28342 0 Loop time of 0.680928 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283281663 -390.283424169 -390.283424169 Force two-norm initial, final = 0.158578 4.91663e-10 Force max component initial, final = 0.113264 3.45917e-10 Final line search alpha, max atom move = 1 3.45917e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5743 | 0.5743 | 0.5743 | 0.0 | 84.34 Neigh | 0.0097048 | 0.0097048 | 0.0097048 | 0.0 | 1.43 Comm | 0.022655 | 0.022655 | 0.022655 | 0.0 | 3.33 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.14 Other | | 0.07312 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780816 -390.28891 -390.28891 -77.657227 -111.36132 11.825676 -133.43603 -390.28891 0 780900 -390.28924 -390.28924 2.6351826 4.7098647 0.50945121 2.6862318 -390.28924 0 781000 -390.28925 -390.28925 0.52515888 2.8908153 -2.7599226 1.444584 -390.28925 0 781100 -390.28925 -390.28925 0.66070458 1.3882542 -0.21353491 0.8073944 -390.28925 0 781200 -390.28925 -390.28925 -2.3168092 -5.8090857 2.0742652 -3.215607 -390.28925 0 781300 -390.28925 -390.28925 2.871177 3.2177282 3.0607226 2.3350801 -390.28925 0 781400 -390.28926 -390.28926 -0.55712794 -1.4511682 0.62445085 -0.84466645 -390.28926 0 781500 -390.28926 -390.28926 0.29395675 0.47387485 0.11401887 0.29397654 -390.28926 0 781600 -390.28926 -390.28926 -0.047794978 -0.052316373 -0.10092258 0.0098540192 -390.28926 0 781700 -390.28926 -390.28926 0.038911967 0.045716406 0.019424097 0.051595398 -390.28926 0 781800 -390.28926 -390.28926 0.050422061 0.084528805 -0.010573117 0.077310496 -390.28926 0 781900 -390.28926 -390.28926 0.073024475 0.10217955 0.085359957 0.031533922 -390.28926 0 782000 -390.28926 -390.28926 4.2607787e-05 0.00052139411 9.2660015e-05 -0.00048623076 -390.28926 0 782100 -390.28926 -390.28926 8.2460496e-05 -0.00021389818 0.00024325525 0.00021802441 -390.28926 0 782149 -390.28926 -390.28926 -1.4500064e-05 -3.2952745e-05 -1.674521e-05 6.1977647e-06 -390.28926 0 Loop time of 0.881174 on 1 procs for 1333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.28890574 -390.289255582 -390.289255582 Force two-norm initial, final = 0.217657 5.80946e-08 Force max component initial, final = 0.161208 3.98089e-08 Final line search alpha, max atom move = 1 3.98089e-08 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75045 | 0.75045 | 0.75045 | 0.0 | 85.16 Neigh | 0.0029287 | 0.0029287 | 0.0029287 | 0.0 | 0.33 Comm | 0.029007 | 0.029007 | 0.029007 | 0.0 | 3.29 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.16 Other | | 0.09717 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782149 -390.29897 -390.29897 -64.230383 -59.049075 26.345316 -159.98739 -390.29897 0 782200 -390.29946 -390.29946 3.4119726 -6.7782054 10.427035 6.5870885 -390.29946 0 782300 -390.29949 -390.29949 -1.3341284 13.6863 -16.733843 -0.95484205 -390.29949 0 782400 -390.2995 -390.2995 2.0969292 1.331444 3.2885109 1.6708327 -390.2995 0 782500 -390.2995 -390.2995 -3.3119032 -3.4803029 -3.7803433 -2.6750632 -390.2995 0 782600 -390.2995 -390.2995 2.401425 3.3486207 1.8741 1.9815543 -390.2995 0 782700 -390.2995 -390.2995 -2.3457221 -3.2449677 -1.8588455 -1.933353 -390.2995 0 782800 -390.2995 -390.2995 -0.019627903 -0.017687944 -0.024299252 -0.016896514 -390.2995 0 782900 -390.2995 -390.2995 -0.24200971 -0.18806176 -0.21051057 -0.32745679 -390.2995 0 783000 -390.2995 -390.2995 -0.060922918 -0.035873054 -0.058839242 -0.088056458 -390.2995 0 783100 -390.2995 -390.2995 -0.00383531 -0.0053362862 0.0137834 -0.019953043 -390.2995 0 783200 -390.2995 -390.2995 0.0038067835 0.0079940066 0.0017997186 0.0016266254 -390.2995 0 783300 -390.2995 -390.2995 -0.0057142145 -0.011909666 -0.0017388681 -0.003494109 -390.2995 0 783400 -390.2995 -390.2995 -0.00057891383 -0.0015868336 0.00028215295 -0.00043206088 -390.2995 0 783500 -390.2995 -390.2995 -0.00033332912 -7.8965529e-06 -0.00031021369 -0.0006818771 -390.2995 0 783600 -390.2995 -390.2995 0.0001266636 0.0019383995 -0.00014878358 -0.0014096252 -390.2995 0 783700 -390.2995 -390.2995 0.00048823748 0.0003031899 0.0011535583 7.9642235e-06 -390.2995 0 783800 -390.2995 -390.2995 0.00033298989 0.00092517666 0.0021245123 -0.0020507193 -390.2995 0 783890 -390.2995 -390.2995 1.25605e-05 0.00016231263 0.00022536396 -0.0003499951 -390.2995 0 Loop time of 1.15831 on 1 procs for 1741 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.298972085 -390.299502742 -390.299502742 Force two-norm initial, final = 0.220021 7.16516e-07 Force max component initial, final = 0.193258 4.22784e-07 Final line search alpha, max atom move = 1 4.22784e-07 Iterations, force evaluations = 1741 3482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97788 | 0.97788 | 0.97788 | 0.0 | 84.42 Neigh | 0.022352 | 0.022352 | 0.022352 | 0.0 | 1.93 Comm | 0.035189 | 0.035189 | 0.035189 | 0.0 | 3.04 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.03 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.14 Other | | 0.121 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783890 -390.31287 -390.31287 -54.307453 -19.960363 34.535347 -177.49734 -390.31287 0 783900 -390.31309 -390.31309 -35.445918 -28.926332 -12.017347 -65.394074 -390.31309 0 784000 -390.31359 -390.31359 -5.6743527 3.8079843 -11.76521 -9.0658324 -390.31359 0 784100 -390.3136 -390.3136 1.0225406 0.31669356 1.6264398 1.1244885 -390.3136 0 784200 -390.3136 -390.3136 -4.2578319 0.55690672 -7.7374261 -5.5929764 -390.3136 0 784300 -390.31361 -390.31361 0.18093664 0.76685639 -0.14959466 -0.074451811 -390.31361 0 784400 -390.31361 -390.31361 -0.13339335 -0.22630402 -0.079658562 -0.094217456 -390.31361 0 784500 -390.31361 -390.31361 0.1958956 0.29672819 0.16684084 0.12411777 -390.31361 0 784600 -390.31361 -390.31361 -0.15497221 -0.054842448 -0.36620748 -0.043866693 -390.31361 0 784700 -390.31361 -390.31361 -2.6358453e-05 -5.3628786e-05 -2.0699576e-05 -4.7469959e-06 -390.31361 0 784800 -390.31361 -390.31361 -1.1157804e-07 -9.8226195e-08 6.9743846e-08 -3.0625176e-07 -390.31361 0 784849 -390.31361 -390.31361 1.6388297e-06 2.1701379e-06 1.4415273e-06 1.3048238e-06 -390.31361 0 Loop time of 0.640999 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312869017 -390.313606069 -390.313606069 Force two-norm initial, final = 0.2347 3.5225e-09 Force max component initial, final = 0.214376 2.62065e-09 Final line search alpha, max atom move = 1 2.62065e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52995 | 0.52995 | 0.52995 | 0.0 | 82.68 Neigh | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.12 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 3.42 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.15 Other | | 0.06793 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784849 -390.32977 -390.32977 -81.138993 -21.840511 -11.433939 -210.14253 -390.32977 0 784900 -390.33076 -390.33076 -17.917526 -18.212338 -20.826049 -14.714191 -390.33076 0 785000 -390.33081 -390.33081 -1.2597664 -12.069401 4.5419484 3.7481536 -390.33081 0 785100 -390.33082 -390.33082 -0.084458157 11.717359 -2.4352866 -9.5354466 -390.33082 0 785200 -390.33082 -390.33082 -0.26332606 -0.27175062 -0.17316859 -0.34505896 -390.33082 0 785300 -390.33082 -390.33082 0.24696767 -0.031651424 0.59191444 0.18063999 -390.33082 0 785400 -390.33082 -390.33082 0.011618777 0.02498264 0.0052247855 0.0046489053 -390.33082 0 785479 -390.33082 -390.33082 0.0070820557 0.021123813 0.0045558502 -0.0044334957 -390.33082 0 Loop time of 0.455225 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329766633 -390.330823669 -390.330823669 Force two-norm initial, final = 0.274141 4.34683e-05 Force max component initial, final = 0.253769 2.55042e-05 Final line search alpha, max atom move = 1 2.55042e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35407 | 0.35407 | 0.35407 | 0.0 | 77.78 Neigh | 0.037833 | 0.037833 | 0.037833 | 0.0 | 8.31 Comm | 0.016711 | 0.016711 | 0.016711 | 0.0 | 3.67 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.13 Other | | 0.04591 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785479 -390.34815 -390.34815 -91.393397 -13.019261 -31.108416 -230.05251 -390.34815 0 785500 -390.34942 -390.34942 -27.473145 0.77175441 12.030307 -95.221496 -390.34942 0 785600 -390.34964 -390.34964 2.1027639 5.6633635 -2.371102 3.0160302 -390.34964 0 785700 -390.34965 -390.34965 2.6099327 2.9162313 2.7022035 2.2113635 -390.34965 0 785800 -390.34965 -390.34965 0.14732172 0.21640036 0.11965666 0.10590812 -390.34965 0 785900 -390.34965 -390.34965 0.74622049 1.484909 -0.068117066 0.82186954 -390.34965 0 786000 -390.34965 -390.34965 0.020306654 0.02210207 0.025480381 0.013337511 -390.34965 0 786031 -390.34965 -390.34965 -1.9373011e-05 0.0018123101 -0.0030747968 0.0012043677 -390.34965 0 Loop time of 0.400241 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348146798 -390.349653498 -390.349653498 Force two-norm initial, final = 0.302769 8.92808e-06 Force max component initial, final = 0.277765 3.71164e-06 Final line search alpha, max atom move = 1 3.71164e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31307 | 0.31307 | 0.31307 | 0.0 | 78.22 Neigh | 0.031465 | 0.031465 | 0.031465 | 0.0 | 7.86 Comm | 0.014504 | 0.014504 | 0.014504 | 0.0 | 3.62 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.14 Other | | 0.04055 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786031 -390.3691 -390.3691 -156.43937 -113.29616 -66.480093 -289.54186 -390.3691 0 786100 -390.37139 -390.37139 6.3912036 18.180149 2.5590552 -1.5655934 -390.37139 0 786200 -390.3715 -390.3715 -0.41606401 -2.1721419 1.027223 -0.10327316 -390.3715 0 786300 -390.37151 -390.37151 0.90280738 0.56660366 2.2151197 -0.073301215 -390.37151 0 786400 -390.37152 -390.37152 1.9813754 0.5956444 1.4461315 3.9023504 -390.37152 0 786500 -390.37152 -390.37152 -0.036631104 0.18345397 -0.12157366 -0.17177362 -390.37152 0 786600 -390.37152 -390.37152 0.82837185 0.88633948 0.57328458 1.0254915 -390.37152 0 786700 -390.37152 -390.37152 -0.33810902 -0.71830737 -0.16946152 -0.12655817 -390.37152 0 786781 -390.37152 -390.37152 0.00041871555 -1.6303593e-05 0.001122365 0.00015008523 -390.37152 0 Loop time of 0.566965 on 1 procs for 750 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -390.369102698 -390.371517211 -390.371517211 Force two-norm initial, final = 0.407981 2.83425e-06 Force max component initial, final = 0.349521 1.35433e-06 Final line search alpha, max atom move = 0.5 6.77164e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42148 | 0.42148 | 0.42148 | 0.0 | 74.34 Neigh | 0.060421 | 0.060421 | 0.060421 | 0.0 | 10.66 Comm | 0.020649 | 0.020649 | 0.020649 | 0.0 | 3.64 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.13 Other | | 0.06358 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786781 -390.3956 -390.3956 -245.5548 -142.89627 -61.251591 -532.51654 -390.3956 0 786800 -390.39915 -390.39915 61.070617 130.39999 45.678895 7.1329634 -390.39915 0 786900 -390.39991 -390.39991 -17.49636 -13.933862 -9.4082253 -29.146993 -390.39991 0 787000 -390.39999 -390.39999 8.2816878 7.9168593 6.0044095 10.923795 -390.39999 0 787100 -390.40001 -390.40001 -0.30413636 -0.41509643 0.056793541 -0.55410618 -390.40001 0 787200 -390.40001 -390.40001 0.07456805 0.083988241 0.045284234 0.094431674 -390.40001 0 787300 -390.40001 -390.40001 -0.36760686 -0.47119945 -0.31717329 -0.31444783 -390.40001 0 787400 -390.40001 -390.40001 -0.13083832 -0.37477853 0.024990982 -0.042727411 -390.40001 0 787500 -390.40001 -390.40001 -0.15927393 -0.17819402 -0.31486919 0.015241416 -390.40001 0 787600 -390.40001 -390.40001 -0.012011282 -0.0031846593 -0.02211326 -0.010735926 -390.40001 0 787700 -390.40001 -390.40001 0.0049535848 0.0040439158 0.007443733 0.0033731055 -390.40001 0 787800 -390.40001 -390.40001 0.0027963594 0.0033480729 0.0033252324 0.0017157728 -390.40001 0 787900 -390.40001 -390.40001 -0.0022178829 -0.0026583122 -0.0017808865 -0.0022144499 -390.40001 0 788000 -390.40001 -390.40001 -8.9257325e-05 6.5982548e-06 -0.0002440816 -3.0288629e-05 -390.40001 0 788100 -390.40001 -390.40001 -4.1848762e-05 -6.6592356e-05 -1.2072311e-05 -4.6881621e-05 -390.40001 0 788200 -390.40001 -390.40001 7.9877001e-06 7.5041818e-06 -3.6161788e-06 2.0075097e-05 -390.40001 0 788229 -390.40001 -390.40001 -9.0879951e-06 -1.6014461e-05 -3.3076849e-05 2.1827325e-05 -390.40001 0 Loop time of 0.984989 on 1 procs for 1448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.395599464 -390.400010302 -390.400010302 Force two-norm initial, final = 0.688384 5.98262e-08 Force max component initial, final = 0.642602 3.98823e-08 Final line search alpha, max atom move = 1 3.98823e-08 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79542 | 0.79542 | 0.79542 | 0.0 | 80.75 Neigh | 0.051958 | 0.051958 | 0.051958 | 0.0 | 5.28 Comm | 0.034425 | 0.034425 | 0.034425 | 0.0 | 3.49 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.03 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.14 Other | | 0.1015 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788229 -390.43149 -390.43149 -252.45306 -113.14049 -48.903576 -595.31512 -390.43149 0 788300 -390.43615 -390.43615 -32.767532 -30.88904 -35.293223 -32.120332 -390.43615 0 788400 -390.43633 -390.43633 1.2442814 1.7437611 0.18055217 1.8085309 -390.43633 0 788500 -390.43634 -390.43634 0.43885694 0.86287089 0.38223704 0.071462885 -390.43634 0 788600 -390.43635 -390.43635 -0.339282 0.069074244 -0.25240383 -0.83451643 -390.43635 0 788700 -390.43635 -390.43635 -0.30750841 -0.10723177 -0.50166733 -0.31362612 -390.43635 0 788800 -390.43635 -390.43635 0.0048965599 0.054499249 0.048351131 -0.0881607 -390.43635 0 788900 -390.43635 -390.43635 -0.012398493 0.0049850709 -0.033060228 -0.0091203205 -390.43635 0 788931 -390.43635 -390.43635 0.045779376 0.030094434 0.043035175 0.06420852 -390.43635 0 Loop time of 0.501929 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431490828 -390.436348184 -390.436348184 Force two-norm initial, final = 0.75396 0.00011752 Force max component initial, final = 0.717986 7.74676e-05 Final line search alpha, max atom move = 1 7.74676e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38118 | 0.38118 | 0.38118 | 0.0 | 75.94 Neigh | 0.052349 | 0.052349 | 0.052349 | 0.0 | 10.43 Comm | 0.018499 | 0.018499 | 0.018499 | 0.0 | 3.69 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.14 Other | | 0.04902 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788931 -390.47092 -390.47092 -262.89765 -96.0486 -77.905808 -614.73853 -390.47092 0 789000 -390.47602 -390.47602 15.201853 32.435307 22.109237 -8.9389865 -390.47602 0 789100 -390.47619 -390.47619 -5.5809521 -12.091322 -1.2305625 -3.4209724 -390.47619 0 789200 -390.47621 -390.47621 0.3645643 0.38710535 0.52967844 0.1769091 -390.47621 0 789300 -390.47621 -390.47621 -1.384039 -2.4242803 0.27812943 -2.0059663 -390.47621 0 789400 -390.47621 -390.47621 0.19437248 0.36299626 0.48207056 -0.26194937 -390.47621 0 789500 -390.47621 -390.47621 0.29416128 0.41950328 0.28186656 0.18111399 -390.47621 0 789600 -390.47621 -390.47621 -0.0030528614 -0.0033058783 -0.010540782 0.0046880765 -390.47621 0 789700 -390.47621 -390.47621 0.053674738 0.032358059 0.085569007 0.04309715 -390.47621 0 789758 -390.47621 -390.47621 0.0031257948 0.010211357 -0.0016974506 0.00086347772 -390.47621 0 Loop time of 1.07894 on 1 procs for 827 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.470918088 -390.476207177 -390.476207177 Force two-norm initial, final = 0.7772 1.27093e-05 Force max component initial, final = 0.741093 1.23013e-05 Final line search alpha, max atom move = 1 1.23013e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88323 | 0.88323 | 0.88323 | 0.0 | 81.86 Neigh | 0.074842 | 0.074842 | 0.074842 | 0.0 | 6.94 Comm | 0.023057 | 0.023057 | 0.023057 | 0.0 | 2.14 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.08 Other | | 0.09679 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789758 -390.50992 -390.50992 -234.99705 -84.319391 -72.214781 -548.45697 -390.50992 0 789800 -390.51366 -390.51366 20.1272 15.650063 -0.054365231 44.7859 -390.51366 0 789900 -390.51403 -390.51403 32.322706 24.253942 34.365249 38.348928 -390.51403 0 790000 -390.51406 -390.51406 1.4691417 0.97609398 2.7112687 0.72006244 -390.51406 0 790100 -390.51406 -390.51406 -0.026165133 -0.31589723 0.41814224 -0.18074041 -390.51406 0 790200 -390.51407 -390.51407 -0.012557853 -0.1693148 0.35950945 -0.22786821 -390.51407 0 790300 -390.51407 -390.51407 0.12788582 0.1143525 0.17604607 0.093258902 -390.51407 0 790400 -390.51407 -390.51407 -0.00011691011 -0.0016668033 0.0014903049 -0.00017423194 -390.51407 0 790500 -390.51407 -390.51407 -0.018803431 -0.034349806 0.012748126 -0.034808615 -390.51407 0 790514 -390.51407 -390.51407 0.048782117 0.044961393 0.057772866 0.04361209 -390.51407 0 Loop time of 0.788871 on 1 procs for 756 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509916413 -390.514065615 -390.514065615 Force two-norm initial, final = 0.693979 0.000103391 Force max component initial, final = 0.660881 6.95827e-05 Final line search alpha, max atom move = 1 6.95827e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52022 | 0.52022 | 0.52022 | 0.0 | 65.95 Neigh | 0.18224 | 0.18224 | 0.18224 | 0.0 | 23.10 Comm | 0.023128 | 0.023128 | 0.023128 | 0.0 | 2.93 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.11 Other | | 0.0623 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790514 -390.54163 -390.54163 -227.45054 -135.07817 -99.15085 -448.12261 -390.54163 0 790600 -390.54421 -390.54421 12.054479 -17.136075 44.357553 8.9419592 -390.54421 0 790700 -390.5443 -390.5443 0.57599404 -1.4262391 0.35548052 2.7987407 -390.5443 0 790800 -390.54431 -390.54431 0.13684044 0.11132343 0.063678476 0.2355194 -390.54431 0 790900 -390.54431 -390.54431 0.14186313 0.4426079 -0.48482725 0.46780874 -390.54431 0 791000 -390.54431 -390.54431 0.096647599 0.082705304 0.078857977 0.12837952 -390.54431 0 791100 -390.54431 -390.54431 -0.002830037 -0.0057406488 0.02852982 -0.031279282 -390.54431 0 791182 -390.54431 -390.54431 0.013371072 0.0046067477 0.014161059 0.021345409 -390.54431 0 Loop time of 0.783251 on 1 procs for 668 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.54162825 -390.5443104 -390.5443104 Force two-norm initial, final = 0.592486 3.4537e-05 Force max component initial, final = 0.539758 2.57138e-05 Final line search alpha, max atom move = 1 2.57138e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58542 | 0.58542 | 0.58542 | 0.0 | 74.74 Neigh | 0.078121 | 0.078121 | 0.078121 | 0.0 | 9.97 Comm | 0.032602 | 0.032602 | 0.032602 | 0.0 | 4.16 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.09 Other | | 0.08627 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791182 -390.5618 -390.5618 -153.38589 -118.38822 -72.875142 -268.89431 -390.5618 0 791200 -390.5625 -390.5625 32.470791 31.495847 36.990052 28.926473 -390.5625 0 791300 -390.56269 -390.56269 -8.0776864 -10.634184 -5.8821878 -7.7166872 -390.56269 0 791400 -390.56271 -390.56271 -0.90890664 -0.72100801 -1.1301079 -0.875604 -390.56271 0 791500 -390.56271 -390.56271 0.150239 0.18537916 0.4820937 -0.21675587 -390.56271 0 791600 -390.56271 -390.56271 0.014454919 -0.049993321 0.037381013 0.055977064 -390.56271 0 791700 -390.56271 -390.56271 0.027737033 0.016240894 0.03864038 0.028329826 -390.56271 0 791800 -390.56271 -390.56271 0.027240112 0.035660467 0.024276538 0.02178333 -390.56271 0 791900 -390.56271 -390.56271 -0.0033733589 -0.005070795 -0.011031044 0.0059817626 -390.56271 0 792000 -390.56271 -390.56271 -0.0012964459 -0.0048945537 0.00075676176 0.00024845416 -390.56271 0 792100 -390.56271 -390.56271 -0.0037075921 -0.0063241089 -0.0041176058 -0.00068106159 -390.56271 0 792200 -390.56271 -390.56271 -0.0092013995 -0.0082877643 -0.0088782738 -0.010438161 -390.56271 0 792300 -390.56271 -390.56271 -0.0015138976 -0.0017269375 -0.001468761 -0.0013459942 -390.56271 0 792317 -390.56271 -390.56271 0.00072850056 0.0028392643 0.00072345754 -0.0013772202 -390.56271 0 Loop time of 1.18697 on 1 procs for 1135 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.561796416 -390.562710048 -390.562710048 Force two-norm initial, final = 0.373485 4.17792e-06 Force max component initial, final = 0.323771 3.41785e-06 Final line search alpha, max atom move = 1 3.41785e-06 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 85.05 Neigh | 0.067313 | 0.067313 | 0.067313 | 0.0 | 5.67 Comm | 0.027359 | 0.027359 | 0.027359 | 0.0 | 2.30 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.09 Other | | 0.08142 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792317 -390.56551 -390.56551 -65.773724 -89.027999 -36.420532 -71.872642 -390.56551 0 792400 -390.56555 -390.56555 -1.8670575 -5.7202749 -0.10400042 0.22310287 -390.56555 0 792500 -390.56556 -390.56556 -0.92177141 -0.60837401 -1.6046416 -0.55229864 -390.56556 0 792600 -390.56556 -390.56556 0.13421703 0.036045972 0.10511485 0.26149025 -390.56556 0 792700 -390.56556 -390.56556 -0.014060081 -0.013600117 -0.010994979 -0.017585148 -390.56556 0 792799 -390.56556 -390.56556 0.026642572 0.055703407 -0.0015521744 0.025776483 -390.56556 0 Loop time of 0.308627 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.565506198 -390.565555074 -390.565555074 Force two-norm initial, final = 0.145592 7.65322e-05 Force max component initial, final = 0.107169 6.70543e-05 Final line search alpha, max atom move = 1 6.70543e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25618 | 0.25618 | 0.25618 | 0.0 | 83.01 Neigh | 0.0092649 | 0.0092649 | 0.0092649 | 0.0 | 3.00 Comm | 0.010478 | 0.010478 | 0.010478 | 0.0 | 3.40 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.14 Other | | 0.03219 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792799 -390.55311 -390.55311 30.068256 -52.63299 3.2188189 139.61894 -390.55311 0 792800 -390.55313 -390.55313 -69.558392 -103.6942 -78.309021 -26.671951 -390.55313 0 792900 -390.55338 -390.55338 -0.25109026 -1.1976739 0.93600171 -0.49159863 -390.55338 0 793000 -390.55338 -390.55338 -4.9479957 -5.6967829 -2.6059766 -6.5412278 -390.55338 0 793100 -390.55338 -390.55338 0.10533273 0.020908174 0.11319879 0.18189123 -390.55338 0 793200 -390.55338 -390.55338 0.028752747 0.037827379 -0.0017969935 0.050227855 -390.55338 0 793300 -390.55338 -390.55338 0.0065909253 0.015980622 0.031731477 -0.027939323 -390.55338 0 793400 -390.55338 -390.55338 0.0009923153 0.052156175 0.0064765357 -0.055655765 -390.55338 0 793500 -390.55338 -390.55338 0.001251712 0.0011907306 0.00062601231 0.0019383929 -390.55338 0 793600 -390.55338 -390.55338 3.7338346e-06 1.5386186e-06 1.3467228e-05 -3.8043428e-06 -390.55338 0 793700 -390.55338 -390.55338 7.5866657e-07 7.640363e-07 -1.46355e-06 2.9755134e-06 -390.55338 0 793800 -390.55338 -390.55338 4.1611604e-09 6.7637108e-10 7.3758729e-09 4.4312372e-09 -390.55338 0 793848 -390.55338 -390.55338 1.2806839e-08 1.334625e-08 1.8419525e-08 6.6547413e-09 -390.55338 0 Loop time of 0.664279 on 1 procs for 1049 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.553108827 -390.55338072 -390.55338072 Force two-norm initial, final = 0.187163 2.92687e-11 Force max component initial, final = 0.168059 2.21732e-11 Final line search alpha, max atom move = 1 2.21732e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55756 | 0.55756 | 0.55756 | 0.0 | 83.93 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.21 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 3.31 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.14 Other | | 0.06894 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793848 -390.52934 -390.52934 90.511078 -21.365274 15.468295 277.43021 -390.52934 0 793900 -390.53042 -390.53042 2.0346881 0.61121812 2.1021941 3.3906519 -390.53042 0 794000 -390.53048 -390.53048 1.6481819 1.1054503 4.2983931 -0.45929776 -390.53048 0 794100 -390.53048 -390.53048 0.68545719 0.65501019 0.70332529 0.69803608 -390.53048 0 794200 -390.53048 -390.53048 0.016977548 0.032585206 0.01927508 -0.00092764342 -390.53048 0 794300 -390.53048 -390.53048 -0.0083914438 0.03731359 -0.074486307 0.011998385 -390.53048 0 794400 -390.53048 -390.53048 -0.012707474 -0.022274362 -0.019728057 0.0038799972 -390.53048 0 794464 -390.53048 -390.53048 -0.0083412867 -0.00074435075 -0.010237681 -0.014041829 -390.53048 0 Loop time of 0.744639 on 1 procs for 616 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529337219 -390.53048027 -390.53048027 Force two-norm initial, final = 0.34963 2.35586e-05 Force max component initial, final = 0.333967 1.69001e-05 Final line search alpha, max atom move = 1 1.69001e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58372 | 0.58372 | 0.58372 | 0.0 | 78.39 Neigh | 0.062535 | 0.062535 | 0.062535 | 0.0 | 8.40 Comm | 0.040945 | 0.040945 | 0.040945 | 0.0 | 5.50 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.08 Other | | 0.05671 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794464 -390.50026 -390.50026 146.77769 27.419717 35.97855 376.93482 -390.50026 0 794500 -390.50188 -390.50188 3.521309 -2.814656 6.5787381 6.7998448 -390.50188 0 794600 -390.50201 -390.50201 -0.75794922 -1.0004102 0.17324678 -1.4466842 -390.50201 0 794700 -390.50203 -390.50203 -0.059117539 -0.13552145 -0.22403056 0.18219939 -390.50203 0 794800 -390.50203 -390.50203 0.18027117 -0.081092804 0.047744113 0.57416221 -390.50203 0 794842 -390.50203 -390.50203 0.015887234 0.028001638 -0.0057485347 0.025408598 -390.50203 0 Loop time of 0.264475 on 1 procs for 378 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500259771 -390.50202821 -390.50202821 Force two-norm initial, final = 0.474348 9.36443e-05 Force max component initial, final = 0.453819 3.37236e-05 Final line search alpha, max atom move = 1 3.37236e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19467 | 0.19467 | 0.19467 | 0.0 | 73.60 Neigh | 0.035192 | 0.035192 | 0.035192 | 0.0 | 13.31 Comm | 0.010158 | 0.010158 | 0.010158 | 0.0 | 3.84 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.13 Other | | 0.02406 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794842 -390.47085 -390.47085 168.00216 73.435656 36.902601 393.66822 -390.47085 0 794900 -390.47287 -390.47287 -16.775855 -14.781127 -30.664484 -4.8819539 -390.47287 0 795000 -390.47298 -390.47298 -0.18364611 0.49253849 -0.36796266 -0.67551416 -390.47298 0 795100 -390.473 -390.473 -0.78944187 -0.74952923 -0.71728876 -0.90150763 -390.473 0 795200 -390.473 -390.473 0.11280571 0.054650807 0.10719558 0.17657075 -390.473 0 795300 -390.473 -390.473 -0.04006082 -0.23100605 -0.052002666 0.16282626 -390.473 0 795400 -390.473 -390.473 -0.025298631 -0.011055011 -0.078017566 0.013176685 -390.473 0 795500 -390.473 -390.473 0.013280767 0.082967297 -0.0648467 0.021721702 -390.473 0 795600 -390.473 -390.473 -0.014261529 -0.020061821 -0.021014048 -0.0017087183 -390.473 0 795700 -390.473 -390.473 -0.004424201 -0.0037529658 -0.0036160059 -0.0059036314 -390.473 0 795800 -390.473 -390.473 4.4301911e-05 9.5451647e-05 0.00023785671 -0.00020040263 -390.473 0 795900 -390.473 -390.473 3.5833623e-06 -0.00029856417 0.00019079245 0.00011852181 -390.473 0 796000 -390.473 -390.473 -4.7387371e-08 -6.8943687e-08 -1.7513594e-08 -5.5704833e-08 -390.473 0 796100 -390.473 -390.473 -3.2416557e-08 -7.751479e-08 -6.0998193e-08 4.1263312e-08 -390.473 0 796200 -390.473 -390.473 2.324114e-09 1.3160347e-09 3.3653281e-09 2.2909792e-09 -390.473 0 796271 -390.473 -390.473 -1.2337859e-09 -1.3352025e-09 -1.446859e-09 -9.1929617e-10 -390.473 0 Loop time of 1.60633 on 1 procs for 1429 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47084615 -390.473000901 -390.473000901 Force two-norm initial, final = 0.503264 3.76975e-12 Force max component initial, final = 0.474066 1.74306e-12 Final line search alpha, max atom move = 1 1.74306e-12 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3141 | 1.3141 | 1.3141 | 0.0 | 81.81 Neigh | 0.054419 | 0.054419 | 0.054419 | 0.0 | 3.39 Comm | 0.052018 | 0.052018 | 0.052018 | 0.0 | 3.24 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.09 Other | | 0.1841 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796271 -390.44519 -390.44519 181.83783 132.04535 34.227471 379.24067 -390.44519 0 796300 -390.44705 -390.44705 -39.81873 -78.014675 -125.24676 83.80525 -390.44705 0 796400 -390.44726 -390.44726 -15.244372 -15.101651 -13.77898 -16.852484 -390.44726 0 796500 -390.44728 -390.44728 1.9025789 -2.3143789 3.2596007 4.7625148 -390.44728 0 796600 -390.44728 -390.44728 0.55319658 0.53163026 0.50729 0.62066947 -390.44728 0 796700 -390.44728 -390.44728 0.86450959 0.86764043 0.37711594 1.3487724 -390.44728 0 796800 -390.44728 -390.44728 -0.03218075 -0.0089139188 -0.032545981 -0.05508235 -390.44728 0 796900 -390.44728 -390.44728 0.025804469 0.017015115 0.044817745 0.015580546 -390.44728 0 797000 -390.44728 -390.44728 -0.07743465 -0.084833758 -0.040993676 -0.10647652 -390.44728 0 797100 -390.44728 -390.44728 0.040346463 0.033116473 -0.041152201 0.12907512 -390.44728 0 797200 -390.44728 -390.44728 -0.0054925918 -0.0059406566 -0.012417016 0.0018798969 -390.44728 0 797300 -390.44728 -390.44728 -0.00053854262 -0.00063585398 0.0013674977 -0.0023472716 -390.44728 0 797400 -390.44728 -390.44728 -0.00040836823 -0.00076301063 -1.9014084e-05 -0.00044307997 -390.44728 0 797500 -390.44728 -390.44728 -1.9973275e-06 -1.9204092e-06 -1.8706994e-06 -2.200874e-06 -390.44728 0 797600 -390.44728 -390.44728 -2.4926524e-09 -1.6471664e-09 -1.3298537e-08 7.4677462e-09 -390.44728 0 797700 -390.44728 -390.44728 2.3331253e-09 7.3967399e-10 5.3189126e-09 9.4078917e-10 -390.44728 0 797717 -390.44728 -390.44728 -3.4432901e-09 -3.7223245e-09 -4.5935435e-09 -2.0140023e-09 -390.44728 0 Loop time of 1.09731 on 1 procs for 1446 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445191827 -390.44728344 -390.44728344 Force two-norm initial, final = 0.503002 8.68329e-12 Force max component initial, final = 0.456811 5.53592e-12 Final line search alpha, max atom move = 1 5.53592e-12 Iterations, force evaluations = 1446 2892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89181 | 0.89181 | 0.89181 | 0.0 | 81.27 Neigh | 0.047082 | 0.047082 | 0.047082 | 0.0 | 4.29 Comm | 0.038058 | 0.038058 | 0.038058 | 0.0 | 3.47 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.03 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.13 Other | | 0.1186 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797717 -390.4261 -390.4261 190.95481 199.32397 33.539499 340.00095 -390.4261 0 797800 -390.42778 -390.42778 -11.462445 -2.7308237 -22.446782 -9.2097299 -390.42778 0 797900 -390.42784 -390.42784 15.761103 41.650321 -31.239374 36.872361 -390.42784 0 798000 -390.42786 -390.42786 -2.5867918 -2.1570483 -3.4540715 -2.1492555 -390.42786 0 798100 -390.42786 -390.42786 -2.9902651 -1.9687623 -4.8840904 -2.1179427 -390.42786 0 798200 -390.42786 -390.42786 -0.09539235 -0.11677221 -0.11673336 -0.052671481 -390.42786 0 798300 -390.42786 -390.42786 0.012791508 0.0011073783 0.01189685 0.025370295 -390.42786 0 798400 -390.42786 -390.42786 0.040435308 -0.0013061065 0.13877389 -0.01616186 -390.42786 0 798433 -390.42786 -390.42786 -0.0023321766 -0.0070482352 -0.0092589672 0.0093106727 -390.42786 0 Loop time of 0.659478 on 1 procs for 716 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42609785 -390.427857269 -390.427857269 Force two-norm initial, final = 0.490188 2.39625e-05 Force max component initial, final = 0.409673 1.12184e-05 Final line search alpha, max atom move = 1 1.12184e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49849 | 0.49849 | 0.49849 | 0.0 | 75.59 Neigh | 0.071547 | 0.071547 | 0.071547 | 0.0 | 10.85 Comm | 0.020656 | 0.020656 | 0.020656 | 0.0 | 3.13 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.11 Other | | 0.06788 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798433 -390.41348 -390.41348 128.79251 110.34417 10.913374 265.11998 -390.41348 0 798500 -390.4144 -390.4144 21.248805 17.9021 37.946494 7.8978198 -390.4144 0 798600 -390.41453 -390.41453 -3.2401795 -2.1711505 -2.0618864 -5.4875015 -390.41453 0 798700 -390.41454 -390.41454 2.6985978 -2.6939405 13.306998 -2.5172638 -390.41454 0 798800 -390.41454 -390.41454 2.0177633 0.74136812 4.565458 0.74646386 -390.41454 0 798900 -390.41454 -390.41454 -0.16940586 -0.15675012 -0.074888822 -0.27657864 -390.41454 0 799000 -390.41454 -390.41454 0.40064443 0.37897729 0.61669748 0.20625852 -390.41454 0 799100 -390.41454 -390.41454 0.038057648 0.089700025 -0.024273966 0.048746887 -390.41454 0 799200 -390.41454 -390.41454 -0.020629267 0.039823926 -0.0423878 -0.059323927 -390.41454 0 799300 -390.41454 -390.41454 -0.0090281499 -0.0040092717 -0.011996519 -0.011078659 -390.41454 0 799400 -390.41454 -390.41454 -0.011418134 -0.0078734237 -0.0087394623 -0.017641515 -390.41454 0 799500 -390.41454 -390.41454 0.0018001152 0.0023271235 0.019885847 -0.016812624 -390.41454 0 799505 -390.41454 -390.41454 -0.0044596704 0.0085629258 -0.011635627 -0.01030631 -390.41454 0 Loop time of 0.756033 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413481821 -390.414538983 -390.414538983 Force two-norm initial, final = 0.356446 2.28883e-05 Force max component initial, final = 0.31955 1.40301e-05 Final line search alpha, max atom move = 1 1.40301e-05 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60725 | 0.60725 | 0.60725 | 0.0 | 80.32 Neigh | 0.042807 | 0.042807 | 0.042807 | 0.0 | 5.66 Comm | 0.026559 | 0.026559 | 0.026559 | 0.0 | 3.51 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.14 Other | | 0.07816 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799505 -390.40497 -390.40497 128.79077 150.17857 10.341072 225.85266 -390.40497 0 799600 -390.40557 -390.40557 -7.8875333 5.494286 -40.818686 11.6618 -390.40557 0 799700 -390.40559 -390.40559 -0.73599264 -2.7464491 3.7253683 -3.1868971 -390.40559 0 799800 -390.40561 -390.40561 -1.407996 -2.6689898 1.0820013 -2.6369997 -390.40561 0 799900 -390.40561 -390.40561 -7.0213311 -6.9571277 -7.9131673 -6.1936982 -390.40561 0 800000 -390.40562 -390.40562 0.051878466 -0.032150444 0.21780327 -0.030017426 -390.40562 0 800100 -390.40562 -390.40562 0.20618042 0.020212971 0.35568951 0.2426388 -390.40562 0 800200 -390.40562 -390.40562 0.30758445 0.28069299 0.2736603 0.36840006 -390.40562 0 800300 -390.40562 -390.40562 0.070996965 0.18055776 0.10128457 -0.068851427 -390.40562 0 800400 -390.40562 -390.40562 -0.030679049 -0.031255034 -0.068364185 0.0075820708 -390.40562 0 800466 -390.40562 -390.40562 -0.0045335676 -0.0064503367 -0.021721561 0.014571195 -390.40562 0 Loop time of 0.825938 on 1 procs for 961 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404966533 -390.405618308 -390.405618308 Force two-norm initial, final = 0.333968 4.19108e-05 Force max component initial, final = 0.272297 2.61977e-05 Final line search alpha, max atom move = 1 2.61977e-05 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63368 | 0.63368 | 0.63368 | 0.0 | 76.72 Neigh | 0.069977 | 0.069977 | 0.069977 | 0.0 | 8.47 Comm | 0.026967 | 0.026967 | 0.026967 | 0.0 | 3.27 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.12 Other | | 0.09414 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800466 -390.40107 -390.40107 96.227246 101.19551 7.7757373 179.71049 -390.40107 0 800500 -390.4013 -390.4013 23.743987 24.353181 42.55332 4.3254586 -390.4013 0 800600 -390.40136 -390.40136 4.2769637 0.90237451 10.453235 1.4752814 -390.40136 0 800700 -390.40137 -390.40137 -0.14570702 1.4861458 -4.8905876 2.9673208 -390.40137 0 800800 -390.40137 -390.40137 -1.9531937 -1.5188082 -2.8894129 -1.4513602 -390.40137 0 800900 -390.40137 -390.40137 -0.066236105 -0.11050109 0.017457015 -0.10566424 -390.40137 0 801000 -390.40137 -390.40137 -0.42629048 -0.44306548 -0.38731559 -0.44849038 -390.40137 0 801100 -390.40137 -390.40137 -0.085422079 0.0060846854 -0.26665059 0.0042996654 -390.40137 0 801200 -390.40137 -390.40137 0.006324188 -0.022312551 0.050587027 -0.0093019117 -390.40137 0 801300 -390.40137 -390.40137 -0.019131728 -0.011686225 -0.02552326 -0.020185698 -390.40137 0 801400 -390.40137 -390.40137 -0.050099724 -0.085248066 -0.029504851 -0.035546255 -390.40137 0 801500 -390.40137 -390.40137 0.0035870042 0.00014620469 0.0058323708 0.0047824371 -390.40137 0 801594 -390.40137 -390.40137 -1.2693041e-06 -9.3250537e-06 4.026703e-06 1.4904383e-06 -390.40137 0 Loop time of 0.840722 on 1 procs for 1128 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401069521 -390.401373562 -390.401373562 Force two-norm initial, final = 0.252511 1.25585e-08 Force max component initial, final = 0.21672 1.12467e-08 Final line search alpha, max atom move = 1 1.12467e-08 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65314 | 0.65314 | 0.65314 | 0.0 | 77.69 Neigh | 0.045053 | 0.045053 | 0.045053 | 0.0 | 5.36 Comm | 0.028126 | 0.028126 | 0.028126 | 0.0 | 3.35 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.14 Other | | 0.1131 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801594 -390.39809 -390.39809 47.859691 16.388475 4.6342547 122.55634 -390.39809 0 801600 -390.3981 -390.3981 -25.908191 -11.117171 -81.116033 14.508633 -390.3981 0 801700 -390.39823 -390.39823 -2.883689 6.9591844 -4.2189806 -11.391271 -390.39823 0 801800 -390.39824 -390.39824 0.54749737 3.9575676 -5.6076021 3.2925266 -390.39824 0 801900 -390.39824 -390.39824 -2.4050929 -1.3786986 -3.830818 -2.0057622 -390.39824 0 802000 -390.39825 -390.39825 -3.8914252 -6.3436486 -3.6529343 -1.6776926 -390.39825 0 802100 -390.39825 -390.39825 -0.48437584 -1.5022775 -0.3504526 0.39960259 -390.39825 0 802200 -390.39825 -390.39825 1.4204988 1.8888388 0.52492132 1.8477363 -390.39825 0 802300 -390.39825 -390.39825 -0.088599918 -0.095063297 -0.0949445 -0.075791957 -390.39825 0 802400 -390.39825 -390.39825 1.4077918 1.2686591 2.0110483 0.94366802 -390.39825 0 802500 -390.39825 -390.39825 -0.0097522901 -0.058195166 0.026882942 0.0020553542 -390.39825 0 802600 -390.39825 -390.39825 0.032436583 0.13038981 -0.090674774 0.05759471 -390.39825 0 802700 -390.39825 -390.39825 0.00060971602 -0.00013350627 0.00071027969 0.0012523746 -390.39825 0 802800 -390.39825 -390.39825 0.00025272556 -2.9940079e-05 0.0006207134 0.00016740335 -390.39825 0 802900 -390.39825 -390.39825 0.00014899878 7.4582128e-05 0.00046185875 -8.9444522e-05 -390.39825 0 802957 -390.39825 -390.39825 -0.00017870606 0.00043729092 -0.00063229191 -0.0003411172 -390.39825 0 Loop time of 1.65896 on 1 procs for 1363 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398086802 -390.398247122 -390.398247122 Force two-norm initial, final = 0.150172 1.02981e-06 Force max component initial, final = 0.147815 7.62749e-07 Final line search alpha, max atom move = 1 7.62749e-07 Iterations, force evaluations = 1363 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3034 | 1.3034 | 1.3034 | 0.0 | 78.57 Neigh | 0.043452 | 0.043452 | 0.043452 | 0.0 | 2.62 Comm | 0.062361 | 0.062361 | 0.062361 | 0.0 | 3.76 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.09 Other | | 0.248 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802957 -390.39563 -390.39563 43.772365 11.774417 9.7375696 109.80511 -390.39563 0 803000 -390.39568 -390.39568 7.3762783 8.7903601 3.7228209 9.6156539 -390.39568 0 803100 -390.39571 -390.39571 -4.0888055 0.3301942 -12.556386 -0.040224752 -390.39571 0 803200 -390.39571 -390.39571 -0.42715194 -0.44247662 -0.086479295 -0.75249991 -390.39571 0 803300 -390.39571 -390.39571 0.32912793 0.66033067 -0.0018703188 0.32892345 -390.39571 0 803400 -390.39571 -390.39571 -0.10427301 -0.041105528 -0.085800955 -0.18591255 -390.39571 0 803459 -390.39571 -390.39571 -0.018013976 -0.027097141 -0.0046258404 -0.022318948 -390.39571 0 Loop time of 0.526476 on 1 procs for 502 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.395630463 -390.39571219 -390.39571219 Force two-norm initial, final = 0.134366 5.48211e-05 Force max component initial, final = 0.132457 3.2692e-05 Final line search alpha, max atom move = 1 3.2692e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43976 | 0.43976 | 0.43976 | 0.0 | 83.53 Neigh | 0.027434 | 0.027434 | 0.027434 | 0.0 | 5.21 Comm | 0.012086 | 0.012086 | 0.012086 | 0.0 | 2.30 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04662 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803459 -390.39556 -390.39556 -100.81121 -161.51253 -17.734315 -123.1868 -390.39556 0 803500 -390.39582 -390.39582 -9.6094814 -11.927403 -1.9640924 -14.936949 -390.39582 0 803600 -390.39585 -390.39585 -1.908411 -2.6779764 -1.2887092 -1.7585475 -390.39585 0 803700 -390.39586 -390.39586 -6.1971478 -2.9471766 -11.615164 -4.0291025 -390.39586 0 803800 -390.39586 -390.39586 0.71650373 0.84815233 0.42693533 0.87442352 -390.39586 0 803900 -390.39586 -390.39586 -0.42687568 0.74901235 -1.4202739 -0.60936548 -390.39586 0 804000 -390.39586 -390.39586 0.11551314 0.26071352 0.087138636 -0.0013127448 -390.39586 0 804100 -390.39586 -390.39586 0.0055737639 0.0083957855 0.015854188 -0.0075286813 -390.39586 0 804200 -390.39586 -390.39586 -0.017067113 -0.011539541 -0.026940789 -0.012721008 -390.39586 0 804246 -390.39586 -390.39586 -0.0065271535 -0.0051246123 -0.0024380705 -0.012018778 -390.39586 0 Loop time of 0.575914 on 1 procs for 787 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.395561995 -390.39586195 -390.39586195 Force two-norm initial, final = 0.250704 1.60909e-05 Force max component initial, final = 0.194847 1.44972e-05 Final line search alpha, max atom move = 1 1.44972e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46276 | 0.46276 | 0.46276 | 0.0 | 80.35 Neigh | 0.02812 | 0.02812 | 0.02812 | 0.0 | 4.88 Comm | 0.03056 | 0.03056 | 0.03056 | 0.0 | 5.31 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.13 Other | | 0.05359 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804246 -390.39915 -390.39915 -81.466995 -107.10191 -8.5277363 -128.77133 -390.39915 0 804300 -390.39958 -390.39958 -9.3160075 -4.2391071 -20.214007 -3.4949078 -390.39958 0 804400 -390.39961 -390.39961 -5.1739117 -3.790941 -8.2783363 -3.4524579 -390.39961 0 804500 -390.39963 -390.39963 21.799507 11.679709 44.337943 9.3808702 -390.39963 0 804600 -390.39963 -390.39963 -0.81384332 -0.27700919 -1.9564455 -0.20807529 -390.39963 0 804700 -390.39963 -390.39963 -1.6466304 -1.9305321 -1.140161 -1.8691981 -390.39963 0 804800 -390.39963 -390.39963 -0.24213913 0.21858768 -1.2128654 0.26786029 -390.39963 0 804900 -390.39964 -390.39964 0.59212237 -0.48036449 3.0602867 -0.80355514 -390.39964 0 805000 -390.39964 -390.39964 -0.0077412897 -0.015546776 -0.025868125 0.018191031 -390.39964 0 805100 -390.39964 -390.39964 0.0060289353 -0.012013863 -0.041012438 0.071113107 -390.39964 0 805200 -390.39964 -390.39964 0.010985254 0.023256847 0.0019343512 0.0077645621 -390.39964 0 805215 -390.39964 -390.39964 -0.014763345 -0.021027083 -0.0032601472 -0.020002805 -390.39964 0 Loop time of 0.634197 on 1 procs for 969 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399149231 -390.399635237 -390.399635237 Force two-norm initial, final = 0.210133 4.21956e-05 Force max component initial, final = 0.15532 2.53599e-05 Final line search alpha, max atom move = 1 2.53599e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51122 | 0.51122 | 0.51122 | 0.0 | 80.61 Neigh | 0.034842 | 0.034842 | 0.034842 | 0.0 | 5.49 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 3.55 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.14 Other | | 0.06455 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805215 -390.40613 -390.40613 -121.50499 -159.50384 -25.924309 -179.08682 -390.40613 0 805300 -390.40683 -390.40683 -0.56496295 -6.7987405 9.7841307 -4.680279 -390.40683 0 805400 -390.40686 -390.40686 0.65586323 -0.22197712 1.1592349 1.0303319 -390.40686 0 805500 -390.40686 -390.40686 1.7393784 0.18044957 4.9486603 0.089025179 -390.40686 0 805600 -390.40686 -390.40686 0.052199 -0.21868081 0.55848073 -0.18320292 -390.40686 0 805700 -390.40686 -390.40686 0.046576751 0.012882201 0.053001056 0.073846996 -390.40686 0 805800 -390.40686 -390.40686 -0.046760305 -0.083543345 -0.05191285 -0.0048247188 -390.40686 0 805900 -390.40686 -390.40686 0.00014387278 0.0034254886 0.01466062 -0.01765449 -390.40686 0 805942 -390.40686 -390.40686 0.014300819 0.011673379 0.01579922 0.015429857 -390.40686 0 Loop time of 0.570544 on 1 procs for 727 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.406125736 -390.406864615 -390.406864615 Force two-norm initial, final = 0.301496 3.14133e-05 Force max component initial, final = 0.215966 1.9047e-05 Final line search alpha, max atom move = 1 1.9047e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46952 | 0.46952 | 0.46952 | 0.0 | 82.29 Neigh | 0.022754 | 0.022754 | 0.022754 | 0.0 | 3.99 Comm | 0.028813 | 0.028813 | 0.028813 | 0.0 | 5.05 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.12 Other | | 0.04863 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805942 -390.41892 -390.41892 -125.53493 -158.44929 -22.955645 -195.19985 -390.41892 0 806000 -390.41991 -390.41991 2.6180605 -2.1872875 9.2656389 0.77583024 -390.41991 0 806100 -390.41995 -390.41995 0.030747072 -2.844044 3.916829 -0.9805437 -390.41995 0 806200 -390.41995 -390.41995 -0.74574449 -0.54763141 -0.26206069 -1.4275414 -390.41995 0 806300 -390.41995 -390.41995 -0.22907251 -0.10890019 -0.46296246 -0.11535487 -390.41995 0 806400 -390.41995 -390.41995 -0.48652412 -0.13980877 -0.35275763 -0.96700596 -390.41995 0 806500 -390.41995 -390.41995 0.0019830362 0.022004856 -0.059579567 0.04352382 -390.41995 0 806600 -390.41995 -390.41995 -0.0046155528 0.0093988907 -0.01268139 -0.010564159 -390.41995 0 806700 -390.41995 -390.41995 0.00024715906 0.00034477142 0.00047750692 -8.0801151e-05 -390.41995 0 806800 -390.41995 -390.41995 -8.2504939e-06 -9.9939019e-06 -8.9708546e-06 -5.7867252e-06 -390.41995 0 806900 -390.41995 -390.41995 3.0223061e-06 4.0523895e-06 2.6245062e-06 2.3900227e-06 -390.41995 0 807000 -390.41995 -390.41995 1.6946715e-08 -2.7262103e-08 1.0517558e-07 -2.7073337e-08 -390.41995 0 807027 -390.41995 -390.41995 -1.0827108e-08 -3.1489493e-08 4.5952987e-08 -4.6944818e-08 -390.41995 0 Loop time of 0.692511 on 1 procs for 1085 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41891552 -390.419952314 -390.419952314 Force two-norm initial, final = 0.318241 9.09163e-11 Force max component initial, final = 0.235345 5.6599e-11 Final line search alpha, max atom move = 1 5.6599e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58793 | 0.58793 | 0.58793 | 0.0 | 84.90 Neigh | 0.007973 | 0.007973 | 0.007973 | 0.0 | 1.15 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 3.28 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.13 Other | | 0.07275 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807027 -390.43597 -390.43597 -93.138 -90.399576 -12.699287 -176.31514 -390.43597 0 807100 -390.4371 -390.4371 -0.50824472 -4.8475844 2.1865702 1.1362801 -390.4371 0 807200 -390.43713 -390.43713 -2.803322 1.3375381 -4.6678549 -5.0796491 -390.43713 0 807300 -390.43714 -390.43714 -0.2278303 -0.45769147 -0.113025 -0.11277444 -390.43714 0 807400 -390.43714 -390.43714 0.68967043 0.60476965 0.83784426 0.62639737 -390.43714 0 807500 -390.43714 -390.43714 0.015374759 0.034992235 0.036881145 -0.025749104 -390.43714 0 807600 -390.43714 -390.43714 0.001562986 0.0033534102 -0.0091390233 0.010474571 -390.43714 0 807700 -390.43714 -390.43714 -0.00259456 -0.0028394384 -0.0028786733 -0.0020655684 -390.43714 0 807800 -390.43714 -390.43714 0.00014135002 0.00027535184 6.7557668e-05 8.1140555e-05 -390.43714 0 807900 -390.43714 -390.43714 -1.1784588e-07 2.4759657e-06 -5.9654502e-06 3.1359469e-06 -390.43714 0 807978 -390.43714 -390.43714 4.7010532e-06 1.2902711e-05 2.9528026e-06 -1.7523542e-06 -390.43714 0 Loop time of 0.594537 on 1 procs for 951 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435969207 -390.437137551 -390.437137551 Force two-norm initial, final = 0.257027 1.62222e-08 Force max component initial, final = 0.21253 1.55501e-08 Final line search alpha, max atom move = 1 1.55501e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49444 | 0.49444 | 0.49444 | 0.0 | 83.16 Neigh | 0.016704 | 0.016704 | 0.016704 | 0.0 | 2.81 Comm | 0.020318 | 0.020318 | 0.020318 | 0.0 | 3.42 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.14 Other | | 0.06207 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807978 -390.45481 -390.45481 -55.87236 -34.065151 -2.9736083 -130.57832 -390.45481 0 808000 -390.45561 -390.45561 1.5512862 8.5038928 6.3765237 -10.226558 -390.45561 0 808100 -390.45567 -390.45567 0.75833053 -0.61828625 -4.9000372 7.793315 -390.45567 0 808200 -390.45568 -390.45568 -0.22435492 -1.7445037 0.9078159 0.16362305 -390.45568 0 808300 -390.45568 -390.45568 0.059389558 0.026585226 0.076742006 0.074841443 -390.45568 0 808400 -390.45568 -390.45568 0.015504913 0.01012953 -0.0013873956 0.037772604 -390.45568 0 808500 -390.45568 -390.45568 0.0031154883 -0.0043300564 0.034404595 -0.020728074 -390.45568 0 808600 -390.45568 -390.45568 0.006680949 0.012320375 0.0029861757 0.0047362961 -390.45568 0 808615 -390.45568 -390.45568 -0.003607562 -0.0056181261 -0.005080998 -0.0001235619 -390.45568 0 Loop time of 0.703894 on 1 procs for 637 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454814017 -390.455681516 -390.455681516 Force two-norm initial, final = 0.183352 9.87433e-06 Force max component initial, final = 0.157362 6.7696e-06 Final line search alpha, max atom move = 1 6.7696e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55513 | 0.55513 | 0.55513 | 0.0 | 78.86 Neigh | 0.055697 | 0.055697 | 0.055697 | 0.0 | 7.91 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 2.63 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.11 Other | | 0.07363 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808615 -390.47294 -390.47294 -85.329726 -27.79516 4.3596693 -232.55369 -390.47294 0 808700 -390.47424 -390.47424 1.8195655 0.44259883 2.2537948 2.7623028 -390.47424 0 808800 -390.47428 -390.47428 2.4301922 -0.44474029 -0.41077902 8.146096 -390.47428 0 808900 -390.47429 -390.47429 -10.715778 -13.819085 -11.115237 -7.2130129 -390.47429 0 809000 -390.4743 -390.4743 -0.50039992 -0.63055624 -0.20909002 -0.6615535 -390.4743 0 809100 -390.4743 -390.4743 1.0825317 0.34879334 1.2187905 1.6800112 -390.4743 0 809200 -390.4743 -390.4743 -0.2645039 -0.49137325 -0.23425612 -0.067882318 -390.4743 0 809300 -390.4743 -390.4743 0.18952439 0.3357434 0.01052554 0.22230424 -390.4743 0 809400 -390.4743 -390.4743 0.028284086 0.014869062 0.043807859 0.026175336 -390.4743 0 809500 -390.4743 -390.4743 -0.00065578155 -0.0095922828 -0.0079388855 0.015563824 -390.4743 0 809600 -390.4743 -390.4743 6.3091578e-05 0.00014903069 -0.00022710486 0.0002673489 -390.4743 0 809700 -390.4743 -390.4743 -2.2250884e-05 3.1624274e-05 -0.0001144949 1.6117969e-05 -390.4743 0 809800 -390.4743 -390.4743 -2.0670977e-07 -1.7687282e-07 -2.1984345e-07 -2.2341305e-07 -390.4743 0 809827 -390.4743 -390.4743 -1.9024732e-08 -1.0765771e-07 -2.1495247e-08 7.2078761e-08 -390.4743 0 Loop time of 1.14391 on 1 procs for 1212 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4729377 -390.474304901 -390.474304901 Force two-norm initial, final = 0.294117 2.15557e-10 Force max component initial, final = 0.280217 1.29675e-10 Final line search alpha, max atom move = 1 1.29675e-10 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92299 | 0.92299 | 0.92299 | 0.0 | 80.69 Neigh | 0.059491 | 0.059491 | 0.059491 | 0.0 | 5.20 Comm | 0.050754 | 0.050754 | 0.050754 | 0.0 | 4.44 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.03 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.12 Other | | 0.109 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809827 -390.49045 -390.49045 -23.12027 36.166291 19.689478 -125.21658 -390.49045 0 809900 -390.49088 -390.49088 -0.35436471 -0.089830003 -0.6368564 -0.33640774 -390.49088 0 810000 -390.4909 -390.4909 -1.5725767 -1.373221 -1.4961794 -1.8483297 -390.4909 0 810100 -390.4909 -390.4909 0.011441503 0.075295312 0.14486536 -0.18583616 -390.4909 0 810200 -390.4909 -390.4909 0.10415162 0.1071654 0.10081614 0.10447332 -390.4909 0 810300 -390.4909 -390.4909 -0.084154422 -0.14489635 -0.049377651 -0.058189266 -390.4909 0 810400 -390.4909 -390.4909 -0.0059987419 -0.0042279764 -0.0059857574 -0.0077824918 -390.4909 0 810500 -390.4909 -390.4909 -0.024981921 -0.0074372347 -0.037010496 -0.030498033 -390.4909 0 810600 -390.4909 -390.4909 0.0032733862 0.0019285427 0.0099459054 -0.0020542893 -390.4909 0 810675 -390.4909 -390.4909 -0.0059962602 -0.014003807 0.0024818227 -0.0064667959 -390.4909 0 Loop time of 0.679356 on 1 procs for 848 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490454572 -390.490902533 -390.490902533 Force two-norm initial, final = 0.167475 1.92928e-05 Force max component initial, final = 0.150833 1.68646e-05 Final line search alpha, max atom move = 1 1.68646e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55125 | 0.55125 | 0.55125 | 0.0 | 81.14 Neigh | 0.024548 | 0.024548 | 0.024548 | 0.0 | 3.61 Comm | 0.024063 | 0.024063 | 0.024063 | 0.0 | 3.54 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.14 Other | | 0.07834 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810675 -390.50014 -390.50014 3.0874378 52.189121 43.376876 -86.303683 -390.50014 0 810700 -390.5002 -390.5002 3.293288 1.4968283 2.1402725 6.2427632 -390.5002 0 810800 -390.50022 -390.50022 -0.17786128 -0.13307958 -0.47375127 0.073247004 -390.50022 0 810900 -390.50022 -390.50022 -0.16173513 0.037281178 -0.11163925 -0.41084731 -390.50022 0 811000 -390.50022 -390.50022 -0.0047392357 -0.046322071 0.0098583677 0.022245996 -390.50022 0 811100 -390.50022 -390.50022 0.014412556 0.032519509 0.024109694 -0.013391535 -390.50022 0 811200 -390.50022 -390.50022 -0.0048788676 -0.0092182116 0.00065011799 -0.0060685092 -390.50022 0 811300 -390.50022 -390.50022 0.0012577499 0.0010347231 0.0010892482 0.0016492784 -390.50022 0 811400 -390.50022 -390.50022 3.1695791e-05 3.1444813e-05 3.1089905e-05 3.2552654e-05 -390.50022 0 811500 -390.50022 -390.50022 -3.9050683e-09 -2.4902827e-08 2.0055783e-08 -6.8681603e-09 -390.50022 0 811600 -390.50022 -390.50022 1.8601607e-08 3.4817508e-08 8.7114516e-09 1.227586e-08 -390.50022 0 811614 -390.50022 -390.50022 5.304319e-09 6.2798916e-09 1.7600696e-10 9.4570585e-09 -390.50022 0 Loop time of 0.918262 on 1 procs for 939 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50014461 -390.500219693 -390.500219693 Force two-norm initial, final = 0.132826 1.69438e-11 Force max component initial, final = 0.103946 1.13926e-11 Final line search alpha, max atom move = 1 1.13926e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76716 | 0.76716 | 0.76716 | 0.0 | 83.54 Neigh | 0.014982 | 0.014982 | 0.014982 | 0.0 | 1.63 Comm | 0.024082 | 0.024082 | 0.024082 | 0.0 | 2.62 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.11 Other | | 0.1108 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811614 -390.49764 -390.49764 62.958989 77.377137 67.362379 44.137452 -390.49764 0 811700 -390.49781 -390.49781 -0.61309941 -0.14065724 -0.99259165 -0.70604934 -390.49781 0 811800 -390.49781 -390.49781 -0.50170671 -0.79856976 -0.63855959 -0.067990763 -390.49781 0 811865 -390.49781 -390.49781 -0.023023368 -0.030805012 -0.020445108 -0.017819984 -390.49781 0 Loop time of 0.246058 on 1 procs for 251 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497638054 -390.497812829 -390.497812829 Force two-norm initial, final = 0.141375 6.55082e-05 Force max component initial, final = 0.0931932 3.71039e-05 Final line search alpha, max atom move = 1 3.71039e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16999 | 0.16999 | 0.16999 | 0.0 | 69.08 Neigh | 0.04823 | 0.04823 | 0.04823 | 0.0 | 19.60 Comm | 0.007226 | 0.007226 | 0.007226 | 0.0 | 2.94 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.10 Other | | 0.02031 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811865 -390.48302 -390.48302 128.00067 103.69097 95.863538 184.44749 -390.48302 0 811900 -390.48405 -390.48405 8.5141516 21.574761 -4.4495903 8.4172844 -390.48405 0 812000 -390.4842 -390.4842 2.4690379 0.79361959 1.7066053 4.9068889 -390.4842 0 812100 -390.48422 -390.48422 0.1468621 0.20330864 0.20336425 0.033913412 -390.48422 0 812200 -390.48422 -390.48422 0.40640206 0.41215656 0.38934762 0.41770199 -390.48422 0 812300 -390.48422 -390.48422 0.0024844253 -0.0024135572 0.0017706993 0.0080961338 -390.48422 0 812400 -390.48422 -390.48422 0.030933241 0.010642334 0.040860699 0.041296691 -390.48422 0 812500 -390.48422 -390.48422 0.0069778969 0.0077198253 0.013857007 -0.00064314171 -390.48422 0 812600 -390.48422 -390.48422 -0.0054513358 -0.00058200344 -0.0091897178 -0.0065822862 -390.48422 0 812700 -390.48422 -390.48422 -0.011879273 -0.0074134976 -0.01819093 -0.010033391 -390.48422 0 812800 -390.48422 -390.48422 -0.0028914808 -0.0046153541 -0.0011014375 -0.0029576508 -390.48422 0 812836 -390.48422 -390.48422 -0.0022943926 -0.0032620837 -0.0010423648 -0.0025787293 -390.48422 0 Loop time of 1.06686 on 1 procs for 971 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483017431 -390.48421647 -390.48421647 Force two-norm initial, final = 0.297748 6.18755e-06 Force max component initial, final = 0.222173 3.93049e-06 Final line search alpha, max atom move = 1 3.93049e-06 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85896 | 0.85896 | 0.85896 | 0.0 | 80.51 Neigh | 0.041289 | 0.041289 | 0.041289 | 0.0 | 3.87 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 2.46 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.10 Other | | 0.139 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812836 -390.46016 -390.46016 102.93802 34.652886 48.720364 225.4408 -390.46016 0 812900 -390.46203 -390.46203 17.405761 9.1176166 6.5160852 36.583582 -390.46203 0 813000 -390.4621 -390.4621 -2.5799803 -0.98433435 0.29669435 -7.052301 -390.4621 0 813100 -390.46212 -390.46212 -0.0086626324 -0.37052626 -0.062923276 0.40746164 -390.46212 0 813200 -390.46212 -390.46212 0.11561379 0.13754024 0.10095921 0.10834193 -390.46212 0 813300 -390.46212 -390.46212 -0.20023524 -0.28565929 -0.1243718 -0.19067462 -390.46212 0 813400 -390.46212 -390.46212 0.0046660019 0.00500156 0.0049421127 0.0040543329 -390.46212 0 813421 -390.46212 -390.46212 0.0056913457 0.0062940675 0.0062939323 0.0044860374 -390.46212 0 Loop time of 0.562209 on 1 procs for 585 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460163834 -390.462119957 -390.462119957 Force two-norm initial, final = 0.310825 1.21714e-05 Force max component initial, final = 0.271624 7.58679e-06 Final line search alpha, max atom move = 1 7.58679e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41706 | 0.41706 | 0.41706 | 0.0 | 74.18 Neigh | 0.068849 | 0.068849 | 0.068849 | 0.0 | 12.25 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 3.55 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.13 Other | | 0.0555 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813421 -390.43133 -390.43133 155.71678 47.273278 71.747009 348.13004 -390.43133 0 813500 -390.43434 -390.43434 11.169381 22.785467 10.666908 0.055766757 -390.43434 0 813600 -390.43454 -390.43454 2.8766834 6.1685899 1.5168825 0.94457762 -390.43454 0 813700 -390.43455 -390.43455 0.47182531 0.56489068 0.44829874 0.40228651 -390.43455 0 813800 -390.43456 -390.43456 0.29747992 0.20386779 0.31247791 0.37609406 -390.43456 0 813900 -390.43456 -390.43456 0.90478866 0.27403498 0.92691744 1.5134136 -390.43456 0 814000 -390.43456 -390.43456 -0.39702594 -0.75250736 -0.29791001 -0.14066044 -390.43456 0 814100 -390.43456 -390.43456 -0.014630876 -0.021884937 0.00058772909 -0.022595421 -390.43456 0 814132 -390.43456 -390.43456 0.067492485 0.061990024 0.10929604 0.031191391 -390.43456 0 Loop time of 0.779001 on 1 procs for 711 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431332319 -390.434555744 -390.434555744 Force two-norm initial, final = 0.463703 0.000158442 Force max component initial, final = 0.419554 0.000131768 Final line search alpha, max atom move = 1 0.000131768 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53506 | 0.53506 | 0.53506 | 0.0 | 68.68 Neigh | 0.15148 | 0.15148 | 0.15148 | 0.0 | 19.45 Comm | 0.025845 | 0.025845 | 0.025845 | 0.0 | 3.32 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.11 Other | | 0.06564 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 236 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814132 -390.40236 -390.40236 176.04835 67.467045 50.160846 410.51715 -390.40236 0 814200 -390.40576 -390.40576 60.097923 12.716272 59.10503 108.47247 -390.40576 0 814300 -390.40595 -390.40595 3.925257 -4.1272814 8.9210223 6.9820301 -390.40595 0 814400 -390.40597 -390.40597 -5.5666947 -2.1681819 -6.8018264 -7.7300759 -390.40597 0 814500 -390.40597 -390.40597 -0.25445457 -0.32549155 -0.8414484 0.40357623 -390.40597 0 814600 -390.40597 -390.40597 -0.27541714 -0.28801182 -0.37389961 -0.16434 -390.40597 0 814700 -390.40597 -390.40597 -0.13080181 -0.095878353 -0.19672158 -0.099805487 -390.40597 0 814800 -390.40597 -390.40597 0.29741095 0.44695355 0.37692034 0.068358972 -390.40597 0 814900 -390.40597 -390.40597 -0.048963808 0.036773494 -0.084126476 -0.099538443 -390.40597 0 815000 -390.40597 -390.40597 0.024641732 -0.06509484 -0.013508667 0.1525287 -390.40597 0 815100 -390.40597 -390.40597 0.19809502 0.048390636 0.30561494 0.24027949 -390.40597 0 815200 -390.40597 -390.40597 0.00017435267 -0.00252438 0.0038240375 -0.00077659948 -390.40597 0 815300 -390.40597 -390.40597 0.00035761693 0.0016046938 0.00011824287 -0.00065008585 -390.40597 0 815341 -390.40597 -390.40597 -0.00016645603 -9.9942047e-05 -0.00046638032 6.6954268e-05 -390.40597 0 Loop time of 1.03918 on 1 procs for 1209 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.402364719 -390.405970422 -390.405970422 Force two-norm initial, final = 0.536136 5.86905e-07 Force max component initial, final = 0.494941 5.62551e-07 Final line search alpha, max atom move = 1 5.62551e-07 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79555 | 0.79555 | 0.79555 | 0.0 | 76.56 Neigh | 0.090944 | 0.090944 | 0.090944 | 0.0 | 8.75 Comm | 0.040445 | 0.040445 | 0.040445 | 0.0 | 3.89 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.03 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.14 Other | | 0.1105 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 214 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815341 -390.37549 -390.37549 196.56485 93.76383 51.376416 444.55431 -390.37549 0 815400 -390.37929 -390.37929 24.840646 -5.2867068 11.405003 68.403642 -390.37929 0 815500 -390.37959 -390.37959 -7.0358465 -26.470907 -5.9046731 11.26804 -390.37959 0 815600 -390.3797 -390.3797 -5.7561055 -4.3040085 -6.3492274 -6.6150807 -390.3797 0 815700 -390.37971 -390.37971 -0.74771831 -2.5536911 -0.39939067 0.70992683 -390.37971 0 815800 -390.37971 -390.37971 -0.4354062 -1.6465368 -0.13010052 0.47041872 -390.37971 0 815900 -390.37971 -390.37971 0.70534082 0.24412492 0.66080282 1.2110947 -390.37971 0 816000 -390.37971 -390.37971 -2.5299694 -4.5754135 -1.139201 -1.8752936 -390.37971 0 816031 -390.37971 -390.37971 0.0064775022 -0.027049276 0.062288503 -0.01580672 -390.37971 0 Loop time of 0.648041 on 1 procs for 690 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375489478 -390.379709392 -390.379709392 Force two-norm initial, final = 0.580254 8.63958e-05 Force max component initial, final = 0.53616 7.51689e-05 Final line search alpha, max atom move = 1 7.51689e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45496 | 0.45496 | 0.45496 | 0.0 | 70.21 Neigh | 0.10334 | 0.10334 | 0.10334 | 0.0 | 15.95 Comm | 0.02573 | 0.02573 | 0.02573 | 0.0 | 3.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.13 Other | | 0.06304 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 246 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816031 -390.35439 -390.35439 183.80886 133.93901 50.901691 366.58587 -390.35439 0 816100 -390.35699 -390.35699 -11.02983 -21.109657 -16.400351 4.4205169 -390.35699 0 816200 -390.35707 -390.35707 -26.611348 -55.93842 -36.941686 13.046062 -390.35707 0 816300 -390.35711 -390.35711 1.5502438 4.3956732 2.1063652 -1.8513071 -390.35711 0 816400 -390.35711 -390.35711 0.64511851 1.9146208 -0.51471833 0.53545309 -390.35711 0 816500 -390.35711 -390.35711 0.31677346 0.32437985 0.3932651 0.23267543 -390.35711 0 816600 -390.35711 -390.35711 -0.067647026 -0.069001458 -0.077145614 -0.056794008 -390.35711 0 816700 -390.35711 -390.35711 0.21399971 0.43937909 -0.077235271 0.27985532 -390.35711 0 816747 -390.35711 -390.35711 -0.041276207 -0.056568511 -0.040150209 -0.027109902 -390.35711 0 Loop time of 0.618522 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354392398 -390.35711202 -390.35711202 Force two-norm initial, final = 0.502249 0.0001027 Force max component initial, final = 0.442341 6.82767e-05 Final line search alpha, max atom move = 1 6.82767e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4591 | 0.4591 | 0.4591 | 0.0 | 74.23 Neigh | 0.069431 | 0.069431 | 0.069431 | 0.0 | 11.23 Comm | 0.023901 | 0.023901 | 0.023901 | 0.0 | 3.86 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.13 Other | | 0.06513 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816747 -390.34981 -390.34981 57.835247 50.785306 18.133554 104.58688 -390.34981 0 816800 -390.35007 -390.35007 -23.680112 -35.79108 -13.127403 -22.121855 -390.35007 0 816900 -390.35008 -390.35008 -2.1924349 -0.070068554 -2.3890689 -4.1181671 -390.35008 0 817000 -390.35008 -390.35008 3.6351069 3.1154927 3.4573838 4.3324443 -390.35008 0 817100 -390.35008 -390.35008 -0.090719036 -0.055044446 -0.12924461 -0.087868047 -390.35008 0 817200 -390.35008 -390.35008 -0.070254706 0.46634097 -0.414117 -0.26298809 -390.35008 0 817300 -390.35008 -390.35008 -0.045843675 -0.033333638 -0.13599981 0.031802424 -390.35008 0 817400 -390.35008 -390.35008 0.036148924 0.051327873 -0.02169499 0.07881389 -390.35008 0 817430 -390.35008 -390.35008 0.032119185 0.051657963 0.06161335 -0.016913758 -390.35008 0 Loop time of 0.695579 on 1 procs for 683 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349811216 -390.35008258 -390.35008258 Force two-norm initial, final = 0.150293 9.97928e-05 Force max component initial, final = 0.12624 7.43799e-05 Final line search alpha, max atom move = 1 7.43799e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52306 | 0.52306 | 0.52306 | 0.0 | 75.20 Neigh | 0.044221 | 0.044221 | 0.044221 | 0.0 | 6.36 Comm | 0.021092 | 0.021092 | 0.021092 | 0.0 | 3.03 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.11 Other | | 0.1063 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817430 -390.33014 -390.33014 114.99703 33.698729 10.668876 300.6235 -390.33014 0 817500 -390.33193 -390.33193 7.8891747 23.902469 6.5014964 -6.7364409 -390.33193 0 817600 -390.332 -390.332 -1.2056581 -0.97537587 -0.81153076 -1.8300676 -390.332 0 817700 -390.332 -390.332 0.482557 1.6189237 2.2129383 -2.384191 -390.332 0 817800 -390.33201 -390.33201 0.53934269 0.06851464 0.61353844 0.93597497 -390.33201 0 817900 -390.33202 -390.33202 0.20082998 0.39161288 0.1101113 0.10076577 -390.33202 0 818000 -390.33202 -390.33202 0.57265996 0.52197698 0.88371513 0.31228778 -390.33202 0 818100 -390.33202 -390.33202 -0.02244525 -0.029549173 -0.17103236 0.13324578 -390.33202 0 818200 -390.33202 -390.33202 0.00012736063 -0.013205263 -0.084727077 0.098314422 -390.33202 0 818300 -390.33202 -390.33202 -0.032753909 -0.01328408 -0.047088231 -0.037889416 -390.33202 0 818400 -390.33202 -390.33202 0.013325213 0.017769866 -0.00196464 0.024170412 -390.33202 0 818500 -390.33202 -390.33202 0.0099403608 0.011139472 0.010682024 0.0079995867 -390.33202 0 818600 -390.33202 -390.33202 0.0010699006 0.001486566 0.00082023021 0.00090290548 -390.33202 0 818662 -390.33202 -390.33202 -1.2558168e-05 0.00010112926 -1.2306028e-05 -0.00012649774 -390.33202 0 Loop time of 1.07369 on 1 procs for 1232 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330137946 -390.33201526 -390.33201526 Force two-norm initial, final = 0.389893 2.46673e-07 Force max component initial, final = 0.362902 1.52688e-07 Final line search alpha, max atom move = 1 1.52688e-07 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8304 | 0.8304 | 0.8304 | 0.0 | 77.34 Neigh | 0.088265 | 0.088265 | 0.088265 | 0.0 | 8.22 Comm | 0.039269 | 0.039269 | 0.039269 | 0.0 | 3.66 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.03 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.14 Other | | 0.114 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 210 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818662 -390.31359 -390.31359 111.87971 47.130286 13.674744 274.8341 -390.31359 0 818700 -390.31492 -390.31492 -17.650336 -9.3422128 -16.807144 -26.801652 -390.31492 0 818800 -390.31503 -390.31503 1.8351748 5.374241 1.4862281 -1.3549447 -390.31503 0 818900 -390.31504 -390.31504 -0.39803631 2.2063 -0.82008051 -2.5803284 -390.31504 0 819000 -390.31504 -390.31504 8.8681507 2.8315532 9.0079136 14.764985 -390.31504 0 819100 -390.31505 -390.31505 -6.3463479 -10.113506 -5.7716137 -3.1539243 -390.31505 0 819200 -390.31505 -390.31505 -5.5883031 -7.0490919 -11.70988 1.9940631 -390.31505 0 819300 -390.31505 -390.31505 -0.15825781 -0.19273067 -0.043363369 -0.23867938 -390.31505 0 819400 -390.31505 -390.31505 -0.059565471 -0.04342932 -0.043043208 -0.092223884 -390.31505 0 819500 -390.31505 -390.31505 0.014308926 0.0032758559 0.01700576 0.022645164 -390.31505 0 819600 -390.31505 -390.31505 -0.11557645 -0.055542865 -0.11725107 -0.17393541 -390.31505 0 819700 -390.31505 -390.31505 -0.020787461 0.021736235 -0.034104216 -0.049994401 -390.31505 0 819800 -390.31505 -390.31505 2.4385081e-05 -6.3021631e-05 3.0050957e-05 0.00010612592 -390.31505 0 819900 -390.31505 -390.31505 -4.5046258e-06 -5.7983015e-06 -5.1736348e-08 -7.6638395e-06 -390.31505 0 820000 -390.31505 -390.31505 6.0431187e-08 1.6134441e-07 5.6016162e-07 -5.4021247e-07 -390.31505 0 820100 -390.31505 -390.31505 5.0918343e-09 4.1594524e-08 -1.7526256e-08 -8.7927649e-09 -390.31505 0 820200 -390.31505 -390.31505 6.18161e-10 -2.3252122e-09 -5.7997775e-11 4.237693e-09 -390.31505 0 820230 -390.31505 -390.31505 -4.9947524e-10 3.4514723e-09 -1.0253666e-09 -3.9245314e-09 -390.31505 0 Loop time of 1.262 on 1 procs for 1568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313593373 -390.315051121 -390.315051121 Force two-norm initial, final = 0.358213 6.6382e-12 Force max component initial, final = 0.331842 4.73822e-12 Final line search alpha, max atom move = 1 4.73822e-12 Iterations, force evaluations = 1568 3136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97873 | 0.97873 | 0.97873 | 0.0 | 77.55 Neigh | 0.099207 | 0.099207 | 0.099207 | 0.0 | 7.86 Comm | 0.046258 | 0.046258 | 0.046258 | 0.0 | 3.67 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.03 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.14 Other | | 0.1358 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 240 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820230 -390.29863 -390.29863 105.61708 62.653053 6.058324 248.13985 -390.29863 0 820300 -390.2997 -390.2997 5.7971518 -18.076694 8.1326535 27.335495 -390.2997 0 820400 -390.29974 -390.29974 -9.1353898 -15.506299 -8.3349079 -3.5649621 -390.29974 0 820500 -390.29975 -390.29975 1.7196413 -0.50151296 2.2221224 3.4383145 -390.29975 0 820600 -390.29975 -390.29975 0.92592212 -1.5874727 2.1470126 2.2182264 -390.29975 0 820700 -390.29975 -390.29975 -0.057054114 -0.24629019 -0.029418877 0.10454673 -390.29975 0 820800 -390.29975 -390.29975 0.14473164 0.12428036 0.10845834 0.20145622 -390.29975 0 820900 -390.29975 -390.29975 0.077189757 0.18335005 0.016507269 0.031711951 -390.29975 0 821000 -390.29975 -390.29975 0.12488102 0.10591288 0.16171393 0.10701626 -390.29975 0 821100 -390.29975 -390.29975 0.031542754 0.061022597 0.061145136 -0.02753947 -390.29975 0 821200 -390.29975 -390.29975 -0.0017158799 0.0066107455 -0.0053434517 -0.0064149335 -390.29975 0 821300 -390.29975 -390.29975 0.0050937699 0.012373049 -0.025071787 0.027980047 -390.29975 0 821400 -390.29975 -390.29975 0.015676219 0.018921949 0.017009666 0.011097044 -390.29975 0 821500 -390.29975 -390.29975 -0.0035100336 -0.0035839686 -0.0032184438 -0.0037276883 -390.29975 0 821600 -390.29975 -390.29975 -2.6922102e-06 -1.1930326e-05 -5.422544e-05 5.8079136e-05 -390.29975 0 821700 -390.29975 -390.29975 1.817365e-08 -1.2206319e-06 3.2061386e-07 9.5453896e-07 -390.29975 0 Loop time of 1.24782 on 1 procs for 1470 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.298626814 -390.299754908 -390.299754908 Force two-norm initial, final = 0.326868 3.75175e-09 Force max component initial, final = 0.299667 1.47436e-09 Final line search alpha, max atom move = 1 1.47436e-09 Iterations, force evaluations = 1470 2940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98282 | 0.98282 | 0.98282 | 0.0 | 78.76 Neigh | 0.082752 | 0.082752 | 0.082752 | 0.0 | 6.63 Comm | 0.045062 | 0.045062 | 0.045062 | 0.0 | 3.61 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.14 Other | | 0.1352 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 196 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821700 -390.28682 -390.28682 60.513719 55.55552 -52.159894 178.14553 -390.28682 0 821800 -390.28745 -390.28745 21.66196 8.7561084 21.802148 34.427624 -390.28745 0 821900 -390.28747 -390.28747 -17.713497 -21.89893 -17.924381 -13.31718 -390.28747 0 822000 -390.28747 -390.28747 -1.6362478 -16.142249 4.6477462 6.5857592 -390.28747 0 822100 -390.28747 -390.28747 -1.3449906 -2.2252309 -1.1238355 -0.68590532 -390.28747 0 822200 -390.28747 -390.28747 0.2156748 0.23624485 0.24510951 0.16567002 -390.28747 0 822300 -390.28747 -390.28747 -0.12184296 -0.47146599 -0.085022129 0.19095923 -390.28747 0 822400 -390.28747 -390.28747 0.0046814605 -0.0073446275 0.019088616 0.002300393 -390.28747 0 822500 -390.28747 -390.28747 0.00035035889 0.0038973829 -0.0019518392 -0.00089446704 -390.28747 0 822509 -390.28747 -390.28747 -0.00066836655 9.5256667e-06 -0.0017142019 -0.00030042338 -390.28747 0 Loop time of 0.685044 on 1 procs for 809 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -390.286817075 -390.287473959 -390.287473959 Force two-norm initial, final = 0.246858 6.5359e-06 Force max component initial, final = 0.21518 2.07109e-06 Final line search alpha, max atom move = 0.5 1.03554e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54681 | 0.54681 | 0.54681 | 0.0 | 79.82 Neigh | 0.040458 | 0.040458 | 0.040458 | 0.0 | 5.91 Comm | 0.023773 | 0.023773 | 0.023773 | 0.0 | 3.47 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.13 Other | | 0.0729 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822509 -390.279 -390.279 70.570724 106.65068 -37.840625 142.90212 -390.279 0 822600 -390.27937 -390.27937 -8.1858458 -9.2809317 -9.259818 -6.0167876 -390.27937 0 822700 -390.27938 -390.27938 -7.7926219 -1.2138078 -18.287853 -3.8762052 -390.27938 0 822800 -390.27938 -390.27938 -0.080911884 0.6643873 -1.1055905 0.19846757 -390.27938 0 822900 -390.27938 -390.27938 0.8863011 1.5523549 -0.037151446 1.1436998 -390.27938 0 823000 -390.27938 -390.27938 0.42280756 0.72491443 0.74427734 -0.2007691 -390.27938 0 823100 -390.27938 -390.27938 -0.39489306 -0.18955333 -0.64031071 -0.35481514 -390.27938 0 823200 -390.27938 -390.27938 -0.15715928 -0.12347306 -0.038182339 -0.30982245 -390.27938 0 823300 -390.27938 -390.27938 0.021610826 0.016568435 0.052909334 -0.0046452909 -390.27938 0 823400 -390.27938 -390.27938 -0.0046934008 -0.0094312949 -0.002400427 -0.0022484805 -390.27938 0 823417 -390.27938 -390.27938 0.002838883 0.000558321 0.0044778505 0.0034804774 -390.27938 0 Loop time of 0.745713 on 1 procs for 908 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27899653 -390.279379494 -390.279379494 Force two-norm initial, final = 0.22857 7.90628e-06 Force max component initial, final = 0.172637 5.41076e-06 Final line search alpha, max atom move = 1 5.41076e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5996 | 0.5996 | 0.5996 | 0.0 | 80.41 Neigh | 0.037614 | 0.037614 | 0.037614 | 0.0 | 5.04 Comm | 0.025841 | 0.025841 | 0.025841 | 0.0 | 3.47 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.04 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.14 Other | | 0.08131 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823417 -390.27591 -390.27591 81.983111 162.43929 -26.025778 109.53582 -390.27591 0 823500 -390.27613 -390.27613 10.912844 11.317783 15.012119 6.4086282 -390.27613 0 823600 -390.27614 -390.27614 1.1820859 2.290646 -0.98500491 2.2406165 -390.27614 0 823700 -390.27614 -390.27614 -6.2994244 -6.3944173 -7.1879986 -5.3158573 -390.27614 0 823800 -390.27614 -390.27614 -0.084741776 -0.10153306 -0.13353851 -0.019153757 -390.27614 0 823900 -390.27614 -390.27614 -0.0075132532 -0.04399345 -0.02597364 0.047427331 -390.27614 0 824000 -390.27614 -390.27614 -0.0021220512 -0.0070938135 -0.0014669807 0.0021946407 -390.27614 0 824100 -390.27614 -390.27614 0.0056346676 0.0072830968 0.0089163564 0.00070454959 -390.27614 0 824124 -390.27614 -390.27614 0.004982565 -0.00032960368 0.0093879208 0.0058893779 -390.27614 0 Loop time of 0.582537 on 1 procs for 707 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275906575 -390.276143567 -390.276143567 Force two-norm initial, final = 0.242922 1.37213e-05 Force max component initial, final = 0.196265 1.13452e-05 Final line search alpha, max atom move = 1 1.13452e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45521 | 0.45521 | 0.45521 | 0.0 | 78.14 Neigh | 0.041308 | 0.041308 | 0.041308 | 0.0 | 7.09 Comm | 0.021173 | 0.021173 | 0.021173 | 0.0 | 3.63 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.14 Other | | 0.06392 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824124 -390.27573 -390.27573 2.1193141 -1.0124461 -15.511104 22.881492 -390.27573 0 824200 -390.27574 -390.27574 -2.0254885 -1.595063 -3.2370069 -1.2443956 -390.27574 0 824300 -390.27574 -390.27574 -3.5712384 -3.4386058 -4.4420135 -2.8330959 -390.27574 0 824400 -390.27574 -390.27574 -0.98187164 -1.5312727 -1.1059934 -0.30834879 -390.27574 0 824500 -390.27574 -390.27574 7.5894882e-05 0.002610648 0.055155677 -0.057538641 -390.27574 0 824600 -390.27574 -390.27574 -0.014250888 0.046034248 -0.046550972 -0.042235939 -390.27574 0 824700 -390.27574 -390.27574 -0.00060397464 0.0027557742 -3.6947477e-05 -0.0045307506 -390.27574 0 824800 -390.27574 -390.27574 -0.00079312751 -0.00066034421 -0.0012878216 -0.0004312167 -390.27574 0 824900 -390.27574 -390.27574 -0.00032354871 -0.00028449696 -0.00052156858 -0.0001645806 -390.27574 0 825000 -390.27574 -390.27574 2.8138407e-06 -5.1196205e-06 8.0481735e-06 5.5129692e-06 -390.27574 0 825053 -390.27574 -390.27574 6.832616e-07 6.9412812e-07 9.0278738e-07 4.5286929e-07 -390.27574 0 Loop time of 0.935206 on 1 procs for 929 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275726149 -390.275742222 -390.275742222 Force two-norm initial, final = 0.0353069 1.62808e-09 Force max component initial, final = 0.0276498 1.09095e-09 Final line search alpha, max atom move = 1 1.09095e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77969 | 0.77969 | 0.77969 | 0.0 | 83.37 Neigh | 0.013218 | 0.013218 | 0.013218 | 0.0 | 1.41 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 2.73 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.12 Other | | 0.1155 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825053 -390.27567 -390.27567 -6.9043305 11.997742 -6.4841074 -26.226626 -390.27567 0 825100 -390.27568 -390.27568 -5.037492 -1.5555429 -12.994756 -0.56217738 -390.27568 0 825200 -390.27568 -390.27568 0.63429794 0.81978813 0.41157184 0.67153385 -390.27568 0 825300 -390.27568 -390.27568 -1.7702787 -1.2279227 -2.4913022 -1.5916114 -390.27568 0 825400 -390.27568 -390.27568 0.061646376 0.019556996 0.068614952 0.096767179 -390.27568 0 825454 -390.27568 -390.27568 0.0025979767 0.0040946702 0.0047395496 -0.0010402899 -390.27568 0 Loop time of 0.318957 on 1 procs for 401 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275669043 -390.275676906 -390.275676906 Force two-norm initial, final = 0.0370172 1.14685e-05 Force max component initial, final = 0.0316925 5.72729e-06 Final line search alpha, max atom move = 1 5.72729e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26023 | 0.26023 | 0.26023 | 0.0 | 81.59 Neigh | 0.011182 | 0.011182 | 0.011182 | 0.0 | 3.51 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 3.48 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.15 Other | | 0.03588 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825454 -390.27708 -390.27708 -60.348033 -100.76396 6.8703314 -87.150476 -390.27708 0 825500 -390.27722 -390.27722 3.7359636 -19.183642 42.108801 -11.717268 -390.27722 0 825600 -390.27723 -390.27723 -9.9899141 -19.709379 4.1784495 -14.438812 -390.27723 0 825700 -390.27723 -390.27723 -0.41138557 -1.0758712 0.63460402 -0.79288949 -390.27723 0 825800 -390.27723 -390.27723 1.1667198 0.27892985 2.9771768 0.24405291 -390.27723 0 825900 -390.27723 -390.27723 0.10769484 0.13901126 0.073157753 0.11091552 -390.27723 0 826000 -390.27723 -390.27723 -0.013914365 -0.026608588 -0.066201035 0.051066529 -390.27723 0 826100 -390.27723 -390.27723 0.018117126 0.054259508 -0.012363539 0.012455408 -390.27723 0 826200 -390.27723 -390.27723 -0.030701969 0.021535656 -0.073592734 -0.040048828 -390.27723 0 826220 -390.27723 -390.27723 0.012427901 0.10504165 -0.044464762 -0.023293186 -390.27723 0 Loop time of 0.611727 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277083855 -390.277233575 -390.277233575 Force two-norm initial, final = 0.164921 0.00014539 Force max component initial, final = 0.121763 0.000126931 Final line search alpha, max atom move = 1 0.000126931 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50531 | 0.50531 | 0.50531 | 0.0 | 82.60 Neigh | 0.015053 | 0.015053 | 0.015053 | 0.0 | 2.46 Comm | 0.020864 | 0.020864 | 0.020864 | 0.0 | 3.41 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.04 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.15 Other | | 0.06938 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 36 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826220 -390.28339 -390.28339 -71.303087 -103.78339 18.00703 -128.13291 -390.28339 0 826300 -390.28372 -390.28372 -7.9814698 3.1382111 -23.508088 -3.574533 -390.28372 0 826400 -390.28374 -390.28374 1.3617539 2.0104148 0.81609673 1.2587502 -390.28374 0 826500 -390.28374 -390.28374 -0.25933538 -1.3423548 1.0837252 -0.51937656 -390.28374 0 826600 -390.28374 -390.28374 0.83488996 0.73958829 1.1270206 0.63806095 -390.28374 0 826700 -390.28374 -390.28374 0.76648321 0.91494286 0.74093 0.64357678 -390.28374 0 826800 -390.28374 -390.28374 -0.031918426 0.061947354 -0.23673999 0.079037363 -390.28374 0 826900 -390.28374 -390.28374 0.079181121 0.066662914 0.03632076 0.13455969 -390.28374 0 827000 -390.28374 -390.28374 0.013820907 0.010453557 0.029965176 0.0010439879 -390.28374 0 827043 -390.28374 -390.28374 -0.0020947218 -0.029011948 -0.0062504521 0.028978235 -390.28374 0 Loop time of 0.669775 on 1 procs for 823 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283388529 -390.283741628 -390.283741628 Force two-norm initial, final = 0.207564 5.28985e-05 Force max component initial, final = 0.15482 3.50527e-05 Final line search alpha, max atom move = 1 3.50527e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55609 | 0.55609 | 0.55609 | 0.0 | 83.03 Neigh | 0.005631 | 0.005631 | 0.005631 | 0.0 | 0.84 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 3.19 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.14 Other | | 0.08554 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827043 -390.29422 -390.29422 -59.684119 -54.019844 30.596147 -155.62866 -390.29422 0 827100 -390.29472 -390.29472 26.100989 38.32137 22.422229 17.559368 -390.29472 0 827200 -390.29475 -390.29475 -4.6049023 -4.2148818 -5.5593948 -4.0404303 -390.29475 0 827300 -390.29475 -390.29475 -0.39963014 0.11114037 -0.77439007 -0.53564073 -390.29475 0 827400 -390.29476 -390.29476 -1.154907 -1.0041288 -1.3982098 -1.0623825 -390.29476 0 827500 -390.29476 -390.29476 -1.0396906 -2.2769098 -0.42071569 -0.42144631 -390.29476 0 827600 -390.29476 -390.29476 -0.075410714 -0.03427548 -0.1216772 -0.070279464 -390.29476 0 827700 -390.29476 -390.29476 -0.27102833 -0.22497301 -0.18144998 -0.406662 -390.29476 0 827760 -390.29476 -390.29476 0.0011486876 0.001221736 0.0013313514 0.00089297546 -390.29476 0 Loop time of 0.556488 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294219291 -390.294756049 -390.294756049 Force two-norm initial, final = 0.213926 3.42908e-06 Force max component initial, final = 0.188018 1.6081e-06 Final line search alpha, max atom move = 1 1.6081e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46161 | 0.46161 | 0.46161 | 0.0 | 82.95 Neigh | 0.012519 | 0.012519 | 0.012519 | 0.0 | 2.25 Comm | 0.018909 | 0.018909 | 0.018909 | 0.0 | 3.40 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.15 Other | | 0.06246 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827760 -390.30859 -390.30859 -85.571185 -45.50485 -13.479211 -197.72949 -390.30859 0 827800 -390.30939 -390.30939 -23.846712 -11.151171 -51.14294 -9.2460245 -390.30939 0 827900 -390.30948 -390.30948 -20.714439 -33.858721 -15.817333 -12.467263 -390.30948 0 828000 -390.3095 -390.3095 -2.4734257 -4.5855804 -1.6726376 -1.162059 -390.3095 0 828100 -390.3095 -390.3095 -0.061340493 -0.22152687 0.016118232 0.021387161 -390.3095 0 828200 -390.3095 -390.3095 0.60628657 0.63055629 1.1004635 0.087839922 -390.3095 0 828300 -390.3095 -390.3095 -0.36366541 -0.32695865 -0.40369641 -0.36034116 -390.3095 0 828400 -390.3095 -390.3095 0.0044987012 -0.00012460137 -0.019716039 0.033336744 -390.3095 0 828500 -390.3095 -390.3095 0.0087516159 0.012419542 0.01168032 0.0021549856 -390.3095 0 828600 -390.3095 -390.3095 9.8957951e-06 -6.092795e-05 0.00017246082 -8.184548e-05 -390.3095 0 828649 -390.3095 -390.3095 -0.00037947282 -2.8304566e-05 -0.00050465767 -0.00060545624 -390.3095 0 Loop time of 0.808887 on 1 procs for 889 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308589044 -390.30949926 -390.30949926 Force two-norm initial, final = 0.26148 9.53596e-07 Force max component initial, final = 0.238846 7.31382e-07 Final line search alpha, max atom move = 1 7.31382e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6379 | 0.6379 | 0.6379 | 0.0 | 78.86 Neigh | 0.035221 | 0.035221 | 0.035221 | 0.0 | 4.35 Comm | 0.026078 | 0.026078 | 0.026078 | 0.0 | 3.22 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.13 Other | | 0.1084 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828649 -390.32525 -390.32525 -96.278965 -34.083871 -33.001721 -221.7513 -390.32525 0 828700 -390.32634 -390.32634 -14.493602 -23.281301 -7.9511034 -12.248402 -390.32634 0 828800 -390.32639 -390.32639 7.0778226 20.76459 -1.5882317 2.0571095 -390.32639 0 828900 -390.3264 -390.3264 0.6679524 5.5283964 -1.9477502 -1.576789 -390.3264 0 829000 -390.32641 -390.32641 2.0801991 1.8815479 1.6112318 2.7478175 -390.32641 0 829100 -390.32641 -390.32641 1.696972 4.101895 0.69450382 0.29451728 -390.32641 0 829200 -390.32641 -390.32641 -0.12243511 -0.13254098 -0.31437145 0.079607092 -390.32641 0 829300 -390.32641 -390.32641 0.2912607 1.0527682 -0.080590987 -0.09839513 -390.32641 0 829400 -390.32641 -390.32641 -0.015806837 -0.022132857 -0.014440242 -0.010847412 -390.32641 0 829500 -390.32641 -390.32641 -0.0078153127 -0.0087257229 -0.01121048 -0.0035097352 -390.32641 0 829600 -390.32641 -390.32641 -0.0015388895 -0.0033841743 -0.00081249926 -0.00041999483 -390.32641 0 829700 -390.32641 -390.32641 -0.0059262211 -0.010386627 -0.0044861223 -0.0029059143 -390.32641 0 829800 -390.32641 -390.32641 -0.00064895384 -0.0017110993 -0.0010608669 0.00082510468 -390.32641 0 829811 -390.32641 -390.32641 -0.0035484218 -0.003366293 -0.0042351176 -0.0030438548 -390.32641 0 Loop time of 1.09404 on 1 procs for 1162 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325254955 -390.326406679 -390.326406679 Force two-norm initial, final = 0.292791 7.58696e-06 Force max component initial, final = 0.26781 5.11368e-06 Final line search alpha, max atom move = 1 5.11368e-06 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89638 | 0.89638 | 0.89638 | 0.0 | 81.93 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 1.56 Comm | 0.030514 | 0.030514 | 0.030514 | 0.0 | 2.79 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.13 Other | | 0.1484 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829811 -390.34332 -390.34332 -96.24512 -15.354117 -32.455223 -240.92602 -390.34332 0 829900 -390.34484 -390.34484 -1.4707375 -10.103465 2.8131981 2.8780545 -390.34484 0 830000 -390.34488 -390.34488 3.5553989 1.8761926 6.0238457 2.7661585 -390.34488 0 830100 -390.34489 -390.34489 -0.40305031 -0.92469843 -0.12272979 -0.16172269 -390.34489 0 830200 -390.34489 -390.34489 0.29669418 0.30886231 0.35921956 0.22200067 -390.34489 0 830300 -390.34489 -390.34489 -0.47369491 -0.44283626 -0.24436631 -0.73388216 -390.34489 0 830400 -390.34489 -390.34489 0.006831391 -0.057585886 0.057023924 0.021056135 -390.34489 0 830500 -390.34489 -390.34489 -0.013801074 -0.067993912 -0.015057653 0.041648342 -390.34489 0 830600 -390.34489 -390.34489 -0.0115687 -0.011358807 -0.012926812 -0.010420481 -390.34489 0 830700 -390.34489 -390.34489 -0.0072089994 -0.0094579824 0.0034287949 -0.015597811 -390.34489 0 830800 -390.34489 -390.34489 0.000166544 0.00052545012 -7.0188695e-05 4.4370577e-05 -390.34489 0 830864 -390.34489 -390.34489 3.5576253e-05 0.00014236729 9.660968e-05 -0.00013224821 -390.34489 0 Loop time of 0.886686 on 1 procs for 1053 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343321439 -390.344894952 -390.344894952 Force two-norm initial, final = 0.316468 3.07011e-07 Force max component initial, final = 0.290915 1.71863e-07 Final line search alpha, max atom move = 1 1.71863e-07 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70425 | 0.70425 | 0.70425 | 0.0 | 79.42 Neigh | 0.050328 | 0.050328 | 0.050328 | 0.0 | 5.68 Comm | 0.031658 | 0.031658 | 0.031658 | 0.0 | 3.57 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.14 Other | | 0.09902 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830864 -390.36313 -390.36313 -147.39871 -81.238119 -57.16045 -303.79756 -390.36313 0 830900 -390.3653 -390.3653 -19.362205 -42.220967 27.811998 -43.677646 -390.3653 0 831000 -390.36542 -390.36542 9.6012007 4.9793241 12.804399 11.019879 -390.36542 0 831100 -390.36545 -390.36545 4.7549089 3.1645137 5.361207 5.739006 -390.36545 0 831200 -390.36545 -390.36545 -0.012113396 -0.10960328 0.03728737 0.035975725 -390.36545 0 831300 -390.36545 -390.36545 -1.7245071 -3.58624 -0.8712963 -0.715985 -390.36545 0 831400 -390.36545 -390.36545 0.092049029 0.026379373 0.12288955 0.12687816 -390.36545 0 831500 -390.36545 -390.36545 0.027933864 0.041364042 0.016357772 0.026079777 -390.36545 0 831600 -390.36545 -390.36545 -0.00076430125 0.00084316087 -0.003751209 0.00061514438 -390.36545 0 831700 -390.36545 -390.36545 0.00033935867 0.00087424376 0.00020202301 -5.8190769e-05 -390.36545 0 831800 -390.36545 -390.36545 -0.00029359217 -0.00022747278 -0.00042980923 -0.00022349452 -390.36545 0 831900 -390.36545 -390.36545 3.9210532e-06 -2.0925201e-06 4.8404678e-06 9.0152119e-06 -390.36545 0 832000 -390.36545 -390.36545 1.3038019e-08 1.9529345e-07 -7.5077837e-07 5.9459898e-07 -390.36545 0 832100 -390.36545 -390.36545 1.1742058e-09 3.3092623e-08 -1.4918577e-08 -1.4651428e-08 -390.36545 0 832106 -390.36545 -390.36545 1.613295e-09 1.9295509e-09 1.0740358e-08 -7.8300238e-09 -390.36545 0 Loop time of 1.01096 on 1 procs for 1242 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363132573 -390.365451804 -390.365451804 Force two-norm initial, final = 0.410043 2.47449e-11 Force max component initial, final = 0.366755 1.29613e-11 Final line search alpha, max atom move = 1 1.29613e-11 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81106 | 0.81106 | 0.81106 | 0.0 | 80.23 Neigh | 0.050144 | 0.050144 | 0.050144 | 0.0 | 4.96 Comm | 0.035406 | 0.035406 | 0.035406 | 0.0 | 3.50 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.03 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.14 Other | | 0.1126 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832106 -390.38819 -390.38819 -262.38955 -155.32558 -63.784682 -568.05839 -390.38819 0 832200 -390.3928 -390.3928 -8.1380862 -14.743395 -13.047254 3.3763906 -390.3928 0 832300 -390.39297 -390.39297 -3.4530428 -0.63333917 -4.6074122 -5.1183769 -390.39297 0 832400 -390.39297 -390.39297 1.1746173 2.1692393 1.3622543 -0.007641642 -390.39297 0 832500 -390.39297 -390.39297 0.011502173 -0.28977644 0.16886621 0.15541674 -390.39297 0 832600 -390.39297 -390.39297 0.10373201 0.077979197 0.12237486 0.11084198 -390.39297 0 832700 -390.39297 -390.39297 -0.37850308 -0.88957566 -0.028274328 -0.21765925 -390.39297 0 832800 -390.39297 -390.39297 -0.35387977 -0.47500877 -0.85194843 0.26531789 -390.39297 0 832900 -390.39297 -390.39297 0.04993374 0.30182192 0.148102 -0.30012269 -390.39297 0 833000 -390.39297 -390.39297 0.17890534 0.25498 0.10458676 0.17714925 -390.39297 0 833003 -390.39297 -390.39297 -0.01358036 -0.03419114 0.0023804363 -0.0089303764 -390.39297 0 Loop time of 0.792554 on 1 procs for 897 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.388189091 -390.392974318 -390.392974318 Force two-norm initial, final = 0.733966 5.07216e-05 Force max component initial, final = 0.685548 4.12399e-05 Final line search alpha, max atom move = 1 4.12399e-05 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60153 | 0.60153 | 0.60153 | 0.0 | 75.90 Neigh | 0.077931 | 0.077931 | 0.077931 | 0.0 | 9.83 Comm | 0.029411 | 0.029411 | 0.029411 | 0.0 | 3.71 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.13 Other | | 0.08247 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 176 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833003 -390.42369 -390.42369 -296.62432 -133.16136 -109.14706 -647.56455 -390.42369 0 833100 -390.42963 -390.42963 -14.787195 -29.853675 -3.7639605 -10.743949 -390.42963 0 833200 -390.4297 -390.4297 0.41678335 -1.1492268 0.945718 1.4538588 -390.4297 0 833300 -390.42971 -390.42971 -3.9796509 -7.6398189 -3.8021562 -0.4969775 -390.42971 0 833400 -390.42972 -390.42972 -0.38105047 0.76037851 -0.21446621 -1.6890637 -390.42972 0 833500 -390.42972 -390.42972 0.72144502 1.4140472 0.41259415 0.3376937 -390.42972 0 833600 -390.42972 -390.42972 0.61905945 -0.34065405 0.46488423 1.7329482 -390.42972 0 833700 -390.42972 -390.42972 0.12305747 0.21823051 0.1641874 -0.013245515 -390.42972 0 833800 -390.42972 -390.42972 -0.25018398 -0.30062962 -0.19173321 -0.2581891 -390.42972 0 833900 -390.42972 -390.42972 0.0025272119 0.0017438172 0.0035121562 0.0023256623 -390.42972 0 834000 -390.42972 -390.42972 0.0005764966 0.00051745567 0.00060084536 0.00061118877 -390.42972 0 834040 -390.42972 -390.42972 0.0073550148 0.012866423 0.0061772939 0.0030213274 -390.42972 0 Loop time of 0.868816 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423690889 -390.429717199 -390.429717199 Force two-norm initial, final = 0.829631 1.80489e-05 Force max component initial, final = 0.781088 1.55085e-05 Final line search alpha, max atom move = 1 1.55085e-05 Iterations, force evaluations = 1037 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67774 | 0.67774 | 0.67774 | 0.0 | 78.01 Neigh | 0.065506 | 0.065506 | 0.065506 | 0.0 | 7.54 Comm | 0.031551 | 0.031551 | 0.031551 | 0.0 | 3.63 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.14 Other | | 0.09261 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834040 -390.46543 -390.46543 -285.12827 -110.89007 -90.385591 -654.10916 -390.46543 0 834100 -390.47123 -390.47123 -15.772944 -8.2644922 -18.846794 -20.207546 -390.47123 0 834200 -390.47151 -390.47151 -13.942248 -12.232773 -19.200578 -10.393393 -390.47151 0 834300 -390.47154 -390.47154 -5.5606289 -6.2745811 -6.1243052 -4.2830003 -390.47154 0 834400 -390.47154 -390.47154 0.13512296 0.14616489 -0.05054425 0.30974825 -390.47154 0 834500 -390.47154 -390.47154 1.2438198 1.2992179 1.1471589 1.2850826 -390.47154 0 834600 -390.47154 -390.47154 -0.0019576318 0.011604021 0.018381045 -0.035857961 -390.47154 0 834616 -390.47154 -390.47154 0.0023766199 -0.0082168867 0.013395723 0.0019510229 -390.47154 0 Loop time of 0.510127 on 1 procs for 576 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465431735 -390.471543088 -390.471543088 Force two-norm initial, final = 0.829281 2.165e-05 Force max component initial, final = 0.788579 1.61398e-05 Final line search alpha, max atom move = 1 1.61398e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37196 | 0.37196 | 0.37196 | 0.0 | 72.92 Neigh | 0.067161 | 0.067161 | 0.067161 | 0.0 | 13.17 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 3.83 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.13 Other | | 0.05069 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834616 -390.50764 -390.50764 -257.87481 -102.89569 -78.108079 -592.62067 -390.50764 0 834700 -390.51242 -390.51242 10.941061 14.944624 24.028351 -6.1497928 -390.51242 0 834800 -390.51263 -390.51263 6.2278917 1.8593893 6.4776008 10.346685 -390.51263 0 834900 -390.51264 -390.51264 3.6626386 3.7281761 3.7176931 3.5420467 -390.51264 0 835000 -390.51264 -390.51264 -0.010237339 -0.015620376 0.034735713 -0.049827354 -390.51264 0 835100 -390.51264 -390.51264 0.027707667 0.076478905 -0.155262 0.1619061 -390.51264 0 835200 -390.51264 -390.51264 0.43710454 0.42117896 0.46862524 0.42150941 -390.51264 0 835300 -390.51264 -390.51264 0.083885575 -0.0024774348 0.24996163 0.0041725258 -390.51264 0 835400 -390.51264 -390.51264 -0.011363133 -0.0011898704 -0.059266233 0.026366704 -390.51264 0 835500 -390.51264 -390.51264 0.030416869 0.028894065 0.025415167 0.036941374 -390.51264 0 835600 -390.51264 -390.51264 -0.0014755832 -0.0045033291 -0.00045370531 0.00053028471 -390.51264 0 835700 -390.51264 -390.51264 6.8773761e-05 8.6019373e-05 5.8240025e-05 6.2061887e-05 -390.51264 0 835800 -390.51264 -390.51264 6.2290524e-08 -7.3316069e-09 -4.5311475e-07 6.4731793e-07 -390.51264 0 835900 -390.51264 -390.51264 -1.5233025e-08 -1.0407791e-08 -2.1557789e-08 -1.3733496e-08 -390.51264 0 835939 -390.51264 -390.51264 -6.7013951e-10 5.1761867e-10 -1.671654e-09 -8.563832e-10 -390.51264 0 Loop time of 1.35014 on 1 procs for 1323 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507643032 -390.512640396 -390.512640396 Force two-norm initial, final = 0.752586 2.79476e-12 Force max component initial, final = 0.714078 2.01322e-12 Final line search alpha, max atom move = 1 2.01322e-12 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98945 | 0.98945 | 0.98945 | 0.0 | 73.28 Neigh | 0.067482 | 0.067482 | 0.067482 | 0.0 | 5.00 Comm | 0.083302 | 0.083302 | 0.083302 | 0.0 | 6.17 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.11 Other | | 0.2082 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835939 -390.54538 -390.54538 -254.20254 -155.1508 -103.97105 -503.48576 -390.54538 0 836000 -390.54869 -390.54869 -10.396628 -12.47306 -6.5486435 -12.16818 -390.54869 0 836100 -390.54886 -390.54886 20.945238 14.882395 24.606137 23.347183 -390.54886 0 836200 -390.54886 -390.54886 4.1679706 5.5287608 3.8644002 3.1107507 -390.54886 0 836300 -390.54886 -390.54886 1.2684218 1.9467377 1.1884403 0.67008734 -390.54886 0 836400 -390.54887 -390.54887 0.014902346 -0.17212438 0.100107 0.11672442 -390.54887 0 836500 -390.54887 -390.54887 0.08746201 0.093233362 0.077999702 0.091152966 -390.54887 0 836552 -390.54887 -390.54887 -0.013588356 -0.019702968 -0.011926911 -0.0091351877 -390.54887 0 Loop time of 0.450203 on 1 procs for 613 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545375127 -390.548865319 -390.548865319 Force two-norm initial, final = 0.665615 4.3813e-05 Force max component initial, final = 0.606401 2.3719e-05 Final line search alpha, max atom move = 1 2.3719e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34303 | 0.34303 | 0.34303 | 0.0 | 76.20 Neigh | 0.045972 | 0.045972 | 0.045972 | 0.0 | 10.21 Comm | 0.016541 | 0.016541 | 0.016541 | 0.0 | 3.67 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.13 Other | | 0.04397 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836552 -390.57225 -390.57225 -174.41845 -124.53383 -63.020739 -335.70077 -390.57225 0 836600 -390.57362 -390.57362 -11.576178 -7.0526247 -9.8286961 -17.847214 -390.57362 0 836700 -390.57376 -390.57376 -7.2349383 -4.5585268 -6.1747277 -10.97156 -390.57376 0 836800 -390.57379 -390.57379 -0.87602561 0.083842652 -2.1306974 -0.58122209 -390.57379 0 836900 -390.57379 -390.57379 -0.30988958 -0.15955376 -0.32766794 -0.44244704 -390.57379 0 837000 -390.57379 -390.57379 0.040421127 -0.0081014369 0.096866668 0.03249815 -390.57379 0 837100 -390.57379 -390.57379 8.6308683e-05 0.00039931486 -0.0011516009 0.0010112121 -390.57379 0 837200 -390.57379 -390.57379 2.1990056e-07 5.9141773e-07 3.9396438e-07 -3.2568044e-07 -390.57379 0 837300 -390.57379 -390.57379 7.531103e-08 -1.5749814e-07 6.5577993e-08 3.1785323e-07 -390.57379 0 837318 -390.57379 -390.57379 9.3042214e-07 8.6102134e-07 8.8669818e-07 1.0435469e-06 -390.57379 0 Loop time of 0.617801 on 1 procs for 766 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.572250996 -390.573786263 -390.573786263 Force two-norm initial, final = 0.450189 1.9511e-09 Force max component initial, final = 0.404174 1.2565e-09 Final line search alpha, max atom move = 1 1.2565e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46625 | 0.46625 | 0.46625 | 0.0 | 75.47 Neigh | 0.057236 | 0.057236 | 0.057236 | 0.0 | 9.26 Comm | 0.021178 | 0.021178 | 0.021178 | 0.0 | 3.43 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.12 Other | | 0.07223 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 161 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837318 -390.58247 -390.58247 -83.265975 -94.323873 -26.112832 -129.36122 -390.58247 0 837400 -390.58265 -390.58265 12.417956 8.3395925 19.696097 9.218177 -390.58265 0 837500 -390.58265 -390.58265 0.59393269 0.64753202 0.50934393 0.62492212 -390.58265 0 837600 -390.58265 -390.58265 0.0075622986 -0.0034883756 0.016401087 0.0097741845 -390.58265 0 837700 -390.58265 -390.58265 0.0061503203 0.0052015271 0.0063284031 0.0069210306 -390.58265 0 837800 -390.58265 -390.58265 0.0046769611 0.0027274425 0.0065119434 0.0047914974 -390.58265 0 837900 -390.58265 -390.58265 0.0035024596 0.0067133073 0.00074611977 0.0030479518 -390.58265 0 838000 -390.58265 -390.58265 0.0054882067 -0.00077629307 0.011845349 0.0053955643 -390.58265 0 838100 -390.58265 -390.58265 8.2550516e-05 9.3015148e-05 7.9917089e-05 7.4719312e-05 -390.58265 0 838123 -390.58265 -390.58265 -8.0326736e-06 1.4493217e-05 -1.4042342e-05 -2.4548896e-05 -390.58265 0 Loop time of 0.542427 on 1 procs for 805 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.582466603 -390.582653477 -390.582653477 Force two-norm initial, final = 0.198873 4.02736e-08 Force max component initial, final = 0.155709 2.95488e-08 Final line search alpha, max atom move = 1 2.95488e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4476 | 0.4476 | 0.4476 | 0.0 | 82.52 Neigh | 0.017838 | 0.017838 | 0.017838 | 0.0 | 3.29 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 3.41 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.14 Other | | 0.0576 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838123 -390.57529 -390.57529 6.0046358 -65.84433 11.177277 72.68096 -390.57529 0 838200 -390.57539 -390.57539 0.46112075 0.46096702 0.48996523 0.43243001 -390.57539 0 838300 -390.5754 -390.5754 -0.94103776 -0.70341921 -1.1185295 -1.0011646 -390.5754 0 838400 -390.5754 -390.5754 -0.0052178742 -0.0075793221 -0.0004007663 -0.0076735343 -390.5754 0 838500 -390.5754 -390.5754 0.020644642 0.031106346 0.0022353593 0.028592221 -390.5754 0 838600 -390.5754 -390.5754 0.0068224694 0.0079355774 0.00546901 0.0070628207 -390.5754 0 838700 -390.5754 -390.5754 0.005011371 0.0042836183 0.002937318 0.0078131768 -390.5754 0 838800 -390.5754 -390.5754 0.0034846658 0.0026777983 0.003477735 0.0042984642 -390.5754 0 838900 -390.5754 -390.5754 -0.00039994397 -0.00089501794 -0.00032735071 2.2536737e-05 -390.5754 0 839000 -390.5754 -390.5754 -0.00029789757 -0.00079277063 -0.0002399145 0.00013899241 -390.5754 0 839100 -390.5754 -390.5754 -0.00049834809 0.00023689386 -0.00057742705 -0.0011545111 -390.5754 0 839200 -390.5754 -390.5754 -0.00036980357 -0.0004813344 -0.00022139367 -0.00040668266 -390.5754 0 839300 -390.5754 -390.5754 -0.00032362099 -0.00042328869 -0.00029243925 -0.00025513502 -390.5754 0 839400 -390.5754 -390.5754 -0.00011308239 -9.9535045e-05 0.00020459911 -0.00044431124 -390.5754 0 839470 -390.5754 -390.5754 -1.1287122e-05 -4.0586247e-05 4.228888e-06 2.4959921e-06 -390.5754 0 Loop time of 1.06652 on 1 procs for 1347 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.575294412 -390.575396831 -390.575396831 Force two-norm initial, final = 0.12239 1.03226e-07 Force max component initial, final = 0.0874749 4.8855e-08 Final line search alpha, max atom move = 1 4.8855e-08 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8825 | 0.8825 | 0.8825 | 0.0 | 82.75 Neigh | 0.012951 | 0.012951 | 0.012951 | 0.0 | 1.21 Comm | 0.028783 | 0.028783 | 0.028783 | 0.0 | 2.70 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.11 Other | | 0.1408 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839470 -390.5549 -390.5549 84.81692 -24.827187 36.341711 242.93624 -390.5549 0 839500 -390.55557 -390.55557 4.3575769 1.9025658 3.0231331 8.1470316 -390.55557 0 839600 -390.55559 -390.55559 5.1205084 4.5673103 6.8034807 3.9907341 -390.55559 0 839700 -390.55559 -390.55559 -0.40196753 0.11815932 -0.64486939 -0.67919251 -390.55559 0 839800 -390.55559 -390.55559 0.049006462 0.4326542 -0.20197022 -0.083664596 -390.55559 0 839900 -390.55559 -390.55559 0.029075825 0.10125605 -0.012509483 -0.0015190861 -390.55559 0 839916 -390.55559 -390.55559 0.0063885962 0.0068840308 0.00054358781 0.01173817 -390.55559 0 Loop time of 0.329461 on 1 procs for 446 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.554899847 -390.555592838 -390.555592838 Force two-norm initial, final = 0.309208 2.71193e-05 Force max component initial, final = 0.292394 1.41247e-05 Final line search alpha, max atom move = 1 1.41247e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25099 | 0.25099 | 0.25099 | 0.0 | 76.18 Neigh | 0.03321 | 0.03321 | 0.03321 | 0.0 | 10.08 Comm | 0.012239 | 0.012239 | 0.012239 | 0.0 | 3.71 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.12 Other | | 0.03252 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839916 -390.52699 -390.52699 139.53346 16.827182 50.876654 350.89654 -390.52699 0 840000 -390.52867 -390.52867 5.9224291 19.086301 3.788147 -5.1071608 -390.52867 0 840100 -390.52872 -390.52872 2.9342791 4.9465037 1.8867042 1.9696294 -390.52872 0 840200 -390.52872 -390.52872 0.03074885 0.074935959 0.098754796 -0.081444206 -390.52872 0 840300 -390.52872 -390.52872 -0.43900062 -0.79329262 0.7164813 -1.2401906 -390.52872 0 840400 -390.52872 -390.52872 0.080392182 0.16760413 0.171418 -0.097845581 -390.52872 0 840500 -390.52872 -390.52872 -0.025317857 -0.016531418 -0.029828458 -0.029593694 -390.52872 0 840600 -390.52872 -390.52872 -0.00041716669 0.00017155957 0.0012849871 -0.0027080468 -390.52872 0 840700 -390.52872 -390.52872 -8.1025315e-05 0.00012450604 -0.0037027392 0.0033351572 -390.52872 0 840800 -390.52872 -390.52872 3.5125559e-05 3.3413146e-05 6.6246446e-05 5.7170838e-06 -390.52872 0 840900 -390.52872 -390.52872 -6.3957615e-07 -1.4409649e-06 -5.8004977e-07 1.0228622e-07 -390.52872 0 841000 -390.52872 -390.52872 5.0150184e-08 4.122752e-08 5.4547883e-08 5.4675147e-08 -390.52872 0 841014 -390.52872 -390.52872 5.5635452e-09 2.2412446e-08 -2.4024818e-08 1.8303008e-08 -390.52872 0 Loop time of 0.759218 on 1 procs for 1098 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526988572 -390.52872463 -390.52872463 Force two-norm initial, final = 0.443572 4.54926e-11 Force max component initial, final = 0.422355 2.89263e-11 Final line search alpha, max atom move = 1 2.89263e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60776 | 0.60776 | 0.60776 | 0.0 | 80.05 Neigh | 0.044043 | 0.044043 | 0.044043 | 0.0 | 5.80 Comm | 0.026919 | 0.026919 | 0.026919 | 0.0 | 3.55 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.14 Other | | 0.07926 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841014 -390.49793 -390.49793 174.37104 68.296284 55.413569 399.40328 -390.49793 0 841100 -390.49987 -390.49987 -1.0118296 -0.2185052 0.3221901 -3.1391738 -390.49987 0 841200 -390.4999 -390.4999 0.84852528 1.9188781 -0.85303262 1.4797303 -390.4999 0 841300 -390.49991 -390.49991 0.89017873 1.167338 -0.14132633 1.6445245 -390.49991 0 841400 -390.49991 -390.49991 -0.045994245 -0.0010257328 -0.016005618 -0.12095138 -390.49991 0 841500 -390.49991 -390.49991 0.060443008 0.050834868 0.068905287 0.06158887 -390.49991 0 841600 -390.49991 -390.49991 0.015670934 0.015740483 0.017934731 0.01333759 -390.49991 0 841700 -390.49991 -390.49991 0.02012499 0.017252346 0.026285629 0.016836996 -390.49991 0 841800 -390.49991 -390.49991 -0.017861058 -0.020686167 -0.016125624 -0.016771384 -390.49991 0 841900 -390.49991 -390.49991 0.00024148453 -0.0040688458 0.0024484932 0.0023448061 -390.49991 0 842000 -390.49991 -390.49991 -0.00017280292 -0.0017962932 0.0018567775 -0.00057889304 -390.49991 0 842100 -390.49991 -390.49991 -0.00020160392 -0.0086649869 0.0023511248 0.0057090502 -390.49991 0 842136 -390.49991 -390.49991 0.00033488333 0.00038977139 0.00029780802 0.00031707058 -390.49991 0 Loop time of 0.81438 on 1 procs for 1122 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497926646 -390.499905439 -390.499905439 Force two-norm initial, final = 0.509855 7.73672e-07 Force max component initial, final = 0.480856 4.69392e-07 Final line search alpha, max atom move = 1 4.69392e-07 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64541 | 0.64541 | 0.64541 | 0.0 | 79.25 Neigh | 0.049118 | 0.049118 | 0.049118 | 0.0 | 6.03 Comm | 0.027596 | 0.027596 | 0.027596 | 0.0 | 3.39 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.13 Other | | 0.09099 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842136 -390.47139 -390.47139 187.08532 125.56902 50.948282 384.73865 -390.47139 0 842200 -390.47334 -390.47334 -8.1766032 -10.911976 -8.3943656 -5.2234677 -390.47334 0 842300 -390.4734 -390.4734 -0.84496101 -0.96759066 -1.0273196 -0.53997276 -390.4734 0 842400 -390.4734 -390.4734 -0.37780265 -0.90798028 -0.2055711 -0.019856562 -390.4734 0 842500 -390.4734 -390.4734 -0.43411623 -0.389504 -0.42700839 -0.4858363 -390.4734 0 842600 -390.4734 -390.4734 0.67667032 0.78129622 0.64165722 0.60705751 -390.4734 0 842700 -390.4734 -390.4734 0.043777799 0.067621012 0.044380085 0.0193323 -390.4734 0 842800 -390.4734 -390.4734 0.047080816 0.053659127 0.061268464 0.026314857 -390.4734 0 842900 -390.4734 -390.4734 0.0029901576 0.00089222083 0.010654554 -0.0025763021 -390.4734 0 843000 -390.4734 -390.4734 -0.002959876 -0.0055825505 -0.0035018932 0.00020481563 -390.4734 0 843100 -390.4734 -390.4734 -0.0016363669 0.0044143032 -0.0046890809 -0.0046343229 -390.4734 0 843200 -390.4734 -390.4734 -0.0015669936 -0.0025549827 -0.0013494396 -0.00079655845 -390.4734 0 843300 -390.4734 -390.4734 -1.7550955e-05 0.00027249143 -0.00027550427 -4.9640023e-05 -390.4734 0 843400 -390.4734 -390.4734 -0.00029124826 -0.00023530776 -0.00028107582 -0.00035736121 -390.4734 0 843500 -390.4734 -390.4734 0.00013076636 7.4599959e-05 0.00015569538 0.00016200374 -390.4734 0 843564 -390.4734 -390.4734 2.9818806e-07 3.1998901e-06 -4.0987256e-06 1.7933998e-06 -390.4734 0 Loop time of 1.05156 on 1 procs for 1428 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.471393253 -390.473404712 -390.473404712 Force two-norm initial, final = 0.507615 7.48586e-09 Force max component initial, final = 0.463315 4.93811e-09 Final line search alpha, max atom move = 1 4.93811e-09 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85106 | 0.85106 | 0.85106 | 0.0 | 80.93 Neigh | 0.036933 | 0.036933 | 0.036933 | 0.0 | 3.51 Comm | 0.051997 | 0.051997 | 0.051997 | 0.0 | 4.94 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.03 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.13 Other | | 0.11 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843564 -390.45063 -390.45063 200.43159 194.81155 47.226506 359.2567 -390.45063 0 843600 -390.4523 -390.4523 -1.8984319 1.8463006 -3.9520953 -3.5895011 -390.4523 0 843700 -390.45245 -390.45245 -0.44536505 -8.1403363 12.657499 -5.8532574 -390.45245 0 843800 -390.45247 -390.45247 -0.76080314 -2.1349582 0.7011652 -0.84861648 -390.45247 0 843900 -390.45247 -390.45247 -0.35352418 -0.48143834 0.035098111 -0.61423231 -390.45247 0 844000 -390.45247 -390.45247 -0.29533656 -0.15057362 -0.30989433 -0.42554174 -390.45247 0 844100 -390.45247 -390.45247 -0.040089681 -0.077722009 -0.035388418 -0.0071586158 -390.45247 0 844200 -390.45247 -390.45247 -0.098044191 -0.25671448 0.0025605505 -0.039978645 -390.45247 0 844300 -390.45247 -390.45247 0.0032862327 0.0020008983 0.0044574392 0.0034003605 -390.45247 0 844400 -390.45247 -390.45247 0.00031231341 0.00041936683 0.00015529364 0.00036227977 -390.45247 0 844489 -390.45247 -390.45247 -4.0393926e-05 -4.1154226e-06 -0.00010923192 -7.8344385e-06 -390.45247 0 Loop time of 1.00718 on 1 procs for 925 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.450629959 -390.452471759 -390.452471759 Force two-norm initial, final = 0.509395 1.43743e-07 Force max component initial, final = 0.432753 1.31652e-07 Final line search alpha, max atom move = 1 1.31652e-07 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81643 | 0.81643 | 0.81643 | 0.0 | 81.06 Neigh | 0.036345 | 0.036345 | 0.036345 | 0.0 | 3.61 Comm | 0.02453 | 0.02453 | 0.02453 | 0.0 | 2.44 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.10 Other | | 0.1287 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844489 -390.4372 -390.4372 157.90779 156.3294 27.018611 290.37535 -390.4372 0 844500 -390.43788 -390.43788 -3.6227535 -9.8314056 16.516797 -17.553652 -390.43788 0 844600 -390.43829 -390.43829 36.634951 45.791991 13.551487 50.561375 -390.43829 0 844700 -390.43834 -390.43834 1.568645 0.62215098 3.5210221 0.56276177 -390.43834 0 844800 -390.43836 -390.43836 0.13863789 -0.063277293 -0.038089182 0.51728014 -390.43836 0 844900 -390.43836 -390.43836 0.082896351 -0.04682162 0.15841124 0.13709943 -390.43836 0 845000 -390.43836 -390.43836 0.027302737 0.020733109 0.04214599 0.019029111 -390.43836 0 845090 -390.43836 -390.43836 -0.0090797767 -0.01217541 -0.016505097 0.0014411774 -390.43836 0 Loop time of 0.632883 on 1 procs for 601 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437200214 -390.438357268 -390.438357268 Force two-norm initial, final = 0.408718 2.86479e-05 Force max component initial, final = 0.349895 1.98967e-05 Final line search alpha, max atom move = 1 1.98967e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44431 | 0.44431 | 0.44431 | 0.0 | 70.20 Neigh | 0.1013 | 0.1013 | 0.1013 | 0.0 | 16.01 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 3.19 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.012891 | 0.012891 | 0.012891 | 0.0 | 2.04 Other | | 0.05407 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 154 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845090 -390.42797 -390.42797 126.51773 144.22262 12.835586 222.49499 -390.42797 0 845100 -390.42836 -390.42836 14.325196 1.3772121 26.275761 15.322616 -390.42836 0 845200 -390.42863 -390.42863 9.8315462 8.6513247 17.481882 3.3614319 -390.42863 0 845300 -390.42865 -390.42865 2.0525761 7.113482 -7.2641841 6.3084302 -390.42865 0 845400 -390.42865 -390.42865 -2.9415718 -1.9476715 -5.0192063 -1.8578377 -390.42865 0 845500 -390.42866 -390.42866 -0.29192085 -1.1285499 0.59068917 -0.33790178 -390.42866 0 845600 -390.42866 -390.42866 0.29730578 0.60128037 0.37354804 -0.082911064 -390.42866 0 845700 -390.42866 -390.42866 0.10757286 0.1167971 0.044826391 0.1610951 -390.42866 0 845800 -390.42866 -390.42866 -0.0038740041 -0.0024287928 -0.019047014 0.0098537942 -390.42866 0 845900 -390.42866 -390.42866 0.047375931 0.081383398 0.022422427 0.038321967 -390.42866 0 845978 -390.42866 -390.42866 0.0052017186 0.012199908 -0.0023239985 0.0057292464 -390.42866 0 Loop time of 0.739025 on 1 procs for 888 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42797455 -390.428657154 -390.428657154 Force two-norm initial, final = 0.326253 1.66429e-05 Force max component initial, final = 0.268175 1.4707e-05 Final line search alpha, max atom move = 1 1.4707e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58378 | 0.58378 | 0.58378 | 0.0 | 78.99 Neigh | 0.047495 | 0.047495 | 0.047495 | 0.0 | 6.43 Comm | 0.02644 | 0.02644 | 0.02644 | 0.0 | 3.58 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.14 Other | | 0.0801 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845978 -390.42309 -390.42309 83.556572 84.889123 5.7081046 160.07249 -390.42309 0 846000 -390.42325 -390.42325 4.7954711 -6.9956963 28.822532 -7.4404223 -390.42325 0 846100 -390.42332 -390.42332 0.6351112 -2.2149613 6.293492 -2.1731971 -390.42332 0 846200 -390.42333 -390.42333 0.93610073 0.27464522 2.4357169 0.097940075 -390.42333 0 846300 -390.42333 -390.42333 1.0250552 0.13312637 1.9982355 0.94380384 -390.42333 0 846400 -390.42333 -390.42333 0.28602855 0.66895445 -0.27065453 0.45978573 -390.42333 0 846500 -390.42333 -390.42333 0.19366478 0.23116442 0.32210255 0.027727375 -390.42333 0 846600 -390.42333 -390.42333 -0.077816677 -0.22829493 0.17320543 -0.17836054 -390.42333 0 846700 -390.42333 -390.42333 0.01344221 0.042863821 0.000993875 -0.0035310655 -390.42333 0 846800 -390.42333 -390.42333 0.0015892234 0.0043770823 0.0035012684 -0.0031106806 -390.42333 0 846892 -390.42333 -390.42333 0.00014207715 0.00028388147 8.4991381e-05 5.7358611e-05 -390.42333 0 Loop time of 0.734093 on 1 procs for 914 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423086192 -390.423330009 -390.423330009 Force two-norm initial, final = 0.22188 4.06601e-07 Force max component initial, final = 0.192992 3.42297e-07 Final line search alpha, max atom move = 1 3.42297e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5875 | 0.5875 | 0.5875 | 0.0 | 80.03 Neigh | 0.03828 | 0.03828 | 0.03828 | 0.0 | 5.21 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 3.55 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.14 Other | | 0.081 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846892 -390.41862 -390.41862 39.464455 9.6285228 1.7751012 106.98974 -390.41862 0 846900 -390.41863 -390.41863 47.047419 24.566457 84.866592 31.709208 -390.41863 0 847000 -390.4187 -390.4187 -5.6181176 -3.8017096 -9.5577991 -3.494844 -390.4187 0 847100 -390.41871 -390.41871 5.4962208 6.025086 5.1377406 5.3258357 -390.41871 0 847200 -390.41872 -390.41872 -0.30274291 -0.093601242 -0.42259511 -0.39203239 -390.41872 0 847300 -390.41872 -390.41872 0.006974727 -0.06428817 -0.066808919 0.15202127 -390.41872 0 847400 -390.41872 -390.41872 -0.011209222 -0.035097509 0.011301133 -0.0098312901 -390.41872 0 847500 -390.41872 -390.41872 0.039297314 0.060029496 0.044940578 0.012921868 -390.41872 0 847600 -390.41872 -390.41872 0.0015061185 -0.0022693628 0.0022172977 0.0045704206 -390.41872 0 847696 -390.41872 -390.41872 -0.037190939 -0.034649436 -0.031565548 -0.045357834 -390.41872 0 Loop time of 0.660545 on 1 procs for 804 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.418620537 -390.418716136 -390.418716136 Force two-norm initial, final = 0.130301 8.40837e-05 Force max component initial, final = 0.129007 5.46888e-05 Final line search alpha, max atom move = 1 5.46888e-05 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52754 | 0.52754 | 0.52754 | 0.0 | 79.86 Neigh | 0.03493 | 0.03493 | 0.03493 | 0.0 | 5.29 Comm | 0.023599 | 0.023599 | 0.023599 | 0.0 | 3.57 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.14 Other | | 0.07338 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847696 -390.41444 -390.41444 35.58347 2.5714285 6.5893051 97.589676 -390.41444 0 847700 -390.41445 -390.41445 7.3819428 11.826182 5.1102556 5.2093911 -390.41445 0 847800 -390.41451 -390.41451 1.0024017 -1.1957249 5.1611411 -0.95821092 -390.41451 0 847900 -390.41452 -390.41452 -7.1207733 -7.7374249 -6.3977202 -7.2271749 -390.41452 0 848000 -390.41452 -390.41452 0.05119962 -0.098765922 0.30880155 -0.056436771 -390.41452 0 848100 -390.41452 -390.41452 0.02294865 -0.031472543 0.021631983 0.078686509 -390.41452 0 848200 -390.41452 -390.41452 0.015937169 0.057528592 -0.016929522 0.0072124381 -390.41452 0 848300 -390.41452 -390.41452 -0.0036253042 -0.00087137189 -0.02714475 0.017140209 -390.41452 0 848400 -390.41452 -390.41452 -0.058045623 -0.16661119 -0.020857853 0.013332171 -390.41452 0 848494 -390.41452 -390.41452 -0.010304291 -0.0073207693 -0.0073255846 -0.016266519 -390.41452 0 Loop time of 0.662167 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414442993 -390.414517996 -390.414517996 Force two-norm initial, final = 0.118649 2.37364e-05 Force max component initial, final = 0.117687 1.96143e-05 Final line search alpha, max atom move = 1 1.96143e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52981 | 0.52981 | 0.52981 | 0.0 | 80.01 Neigh | 0.032983 | 0.032983 | 0.032983 | 0.0 | 4.98 Comm | 0.023564 | 0.023564 | 0.023564 | 0.0 | 3.56 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.14 Other | | 0.07473 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848494 -390.41343 -390.41343 -39.423181 -139.07614 -3.3662065 24.172807 -390.41343 0 848500 -390.41346 -390.41346 -46.780412 -75.294296 -14.089048 -50.957891 -390.41346 0 848600 -390.41355 -390.41355 0.0020149808 0.19209448 -0.33438534 0.14833581 -390.41355 0 848700 -390.41355 -390.41355 0.010916488 0.040000609 -0.026790925 0.019539781 -390.41355 0 848800 -390.41355 -390.41355 -0.0055573231 0.0048195824 -0.0098364116 -0.01165514 -390.41355 0 848900 -390.41355 -390.41355 0.001015551 0.0030462313 -0.0019510318 0.0019514536 -390.41355 0 848956 -390.41355 -390.41355 0.00048619848 -0.00052052989 -0.00086904331 0.0028481686 -390.41355 0 Loop time of 0.375232 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413426365 -390.413554668 -390.413554668 Force two-norm initial, final = 0.174779 4.33344e-06 Force max component initial, final = 0.167729 3.43425e-06 Final line search alpha, max atom move = 1 3.43425e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30744 | 0.30744 | 0.30744 | 0.0 | 81.93 Neigh | 0.01152 | 0.01152 | 0.01152 | 0.0 | 3.07 Comm | 0.013124 | 0.013124 | 0.013124 | 0.0 | 3.50 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.14 Other | | 0.04251 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848956 -390.41637 -390.41637 -71.909246 -104.54147 -13.564992 -97.621279 -390.41637 0 849000 -390.41669 -390.41669 -1.5694223 2.8921873 -15.861689 8.2612346 -390.41669 0 849100 -390.41673 -390.41673 -5.6353128 2.2156402 -20.649045 1.5274663 -390.41673 0 849200 -390.41674 -390.41674 0.59121654 -0.33115127 2.5392172 -0.43441628 -390.41674 0 849300 -390.41674 -390.41674 0.010166265 0.73750356 -1.7121234 1.0051187 -390.41674 0 849400 -390.41674 -390.41674 0.35519973 0.35488405 0.27138438 0.43933077 -390.41674 0 849500 -390.41674 -390.41674 -0.041370101 -0.019946333 0.036890361 -0.14105433 -390.41674 0 849600 -390.41674 -390.41674 -0.15499947 -0.36028375 -0.17122799 0.066513321 -390.41674 0 849700 -390.41674 -390.41674 -0.02684196 0.038027288 -0.098591819 -0.019961347 -390.41674 0 849800 -390.41674 -390.41674 0.013025159 -0.026687648 0.014583505 0.05117962 -390.41674 0 849900 -390.41674 -390.41674 0.00021716813 -0.000244116 0.0015508546 -0.00065523423 -390.41674 0 850000 -390.41674 -390.41674 0.0046460788 0.0040066122 0.0044630947 0.0054685294 -390.41674 0 850100 -390.41674 -390.41674 0.00018366227 -0.00017868424 0.00043418087 0.00029549018 -390.41674 0 850200 -390.41674 -390.41674 2.0730364e-06 1.365361e-05 -7.7974429e-07 -6.6547563e-06 -390.41674 0 850300 -390.41674 -390.41674 -3.6783022e-09 2.4441412e-08 -3.2258624e-08 -3.2176948e-09 -390.41674 0 850360 -390.41674 -390.41674 1.9795095e-08 1.746217e-08 2.4291286e-08 1.7631829e-08 -390.41674 0 Loop time of 1.12006 on 1 procs for 1404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416366743 -390.416736818 -390.416736818 Force two-norm initial, final = 0.18195 5.00971e-11 Force max component initial, final = 0.126071 2.92869e-11 Final line search alpha, max atom move = 1 2.92869e-11 Iterations, force evaluations = 1404 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92062 | 0.92062 | 0.92062 | 0.0 | 82.19 Neigh | 0.032566 | 0.032566 | 0.032566 | 0.0 | 2.91 Comm | 0.038373 | 0.038373 | 0.038373 | 0.0 | 3.43 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.03 Modify | 0.0016437 | 0.0016437 | 0.0016437 | 0.0 | 0.15 Other | | 0.1265 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850360 -390.42369 -390.42369 -142.01109 -208.5878 -35.204218 -182.24126 -390.42369 0 850400 -390.42445 -390.42445 -35.160605 -45.588056 -16.348383 -43.545378 -390.42445 0 850500 -390.42451 -390.42451 2.48482 3.6295058 0.78439254 3.0405616 -390.42451 0 850600 -390.42453 -390.42453 -0.92210246 -0.50408764 -1.8690803 -0.39313943 -390.42453 0 850700 -390.42454 -390.42454 -0.060413741 0.1116139 -0.40766821 0.11481309 -390.42454 0 850800 -390.42454 -390.42454 0.13426439 0.33337709 -0.51898304 0.58839914 -390.42454 0 850900 -390.42454 -390.42454 0.023043734 0.04580945 0.027685994 -0.004364242 -390.42454 0 851000 -390.42454 -390.42454 -0.0038112568 -0.24016545 0.15779476 0.070936915 -390.42454 0 851100 -390.42454 -390.42454 0.0059724746 0.016070554 -0.0032292812 0.005076151 -390.42454 0 851200 -390.42454 -390.42454 0.00079716914 0.00055980085 0.0012339666 0.00059773995 -390.42454 0 851300 -390.42454 -390.42454 1.7342011e-05 1.5039686e-05 -6.461251e-05 0.00010159886 -390.42454 0 851392 -390.42454 -390.42454 5.0804282e-05 0.00012705763 -7.0245212e-05 9.5600432e-05 -390.42454 0 Loop time of 0.852128 on 1 procs for 1032 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423689488 -390.424535672 -390.424535672 Force two-norm initial, final = 0.346454 2.2226e-07 Force max component initial, final = 0.251495 1.53186e-07 Final line search alpha, max atom move = 1 1.53186e-07 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69342 | 0.69342 | 0.69342 | 0.0 | 81.37 Neigh | 0.034172 | 0.034172 | 0.034172 | 0.0 | 4.01 Comm | 0.029379 | 0.029379 | 0.029379 | 0.0 | 3.45 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.14 Other | | 0.09378 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851392 -390.43693 -390.43693 -115.82191 -143.40746 -24.2328 -179.82547 -390.43693 0 851400 -390.43767 -390.43767 -131.78791 -144.95248 -179.4873 -70.923946 -390.43767 0 851500 -390.43798 -390.43798 5.9042298 -0.85147499 16.145826 2.418338 -390.43798 0 851600 -390.43799 -390.43799 -5.6083302 -10.780298 0.18623448 -6.2309273 -390.43799 0 851700 -390.438 -390.438 -0.43017139 -0.30823337 -0.41522076 -0.56706003 -390.438 0 851800 -390.438 -390.438 0.065938702 -0.51896553 0.70782944 0.0089521992 -390.438 0 851900 -390.438 -390.438 -0.19289379 -0.42016163 -0.16052516 0.00200542 -390.438 0 852000 -390.438 -390.438 0.029420103 0.013381444 0.051093834 0.02378503 -390.438 0 852100 -390.438 -390.438 0.0025210898 -0.0061439463 0.0064850305 0.0072221853 -390.438 0 852200 -390.438 -390.438 1.5568889e-05 -0.00045063996 0.00045768542 3.9661199e-05 -390.438 0 852300 -390.438 -390.438 1.812601e-07 3.6808952e-07 1.5529981e-07 2.0390953e-08 -390.438 0 852400 -390.438 -390.438 9.1808867e-09 6.8439847e-07 -8.4747009e-08 -5.721088e-07 -390.438 0 852476 -390.438 -390.438 -2.8216999e-08 -2.9125253e-08 -4.1869577e-08 -1.3656168e-08 -390.438 0 Loop time of 1.04866 on 1 procs for 1084 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436928762 -390.437996707 -390.437996707 Force two-norm initial, final = 0.292573 6.90609e-11 Force max component initial, final = 0.216762 5.04531e-11 Final line search alpha, max atom move = 1 5.04531e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84841 | 0.84841 | 0.84841 | 0.0 | 80.90 Neigh | 0.02868 | 0.02868 | 0.02868 | 0.0 | 2.73 Comm | 0.049795 | 0.049795 | 0.049795 | 0.0 | 4.75 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.11 Other | | 0.1204 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852476 -390.45367 -390.45367 -88.474032 -84.622475 -20.166055 -160.63357 -390.45367 0 852500 -390.45453 -390.45453 -2.5610239 -6.4348194 3.3783132 -4.6265654 -390.45453 0 852600 -390.45459 -390.45459 -5.7142131 -14.506014 -3.8116146 1.1749892 -390.45459 0 852700 -390.4546 -390.4546 0.8820988 0.29935618 1.3692613 0.97767889 -390.4546 0 852800 -390.4546 -390.4546 -0.19938941 0.046352256 -0.65601993 0.011499455 -390.4546 0 852900 -390.4546 -390.4546 -0.28588296 -0.27373803 -0.18512939 -0.39878145 -390.4546 0 853000 -390.4546 -390.4546 0.049483804 0.05419094 0.055196341 0.03906413 -390.4546 0 853100 -390.4546 -390.4546 0.015194767 0.0057791177 0.019345864 0.02045932 -390.4546 0 853200 -390.4546 -390.4546 0.22160681 0.26171962 0.32284906 0.080251764 -390.4546 0 853300 -390.4546 -390.4546 -0.00086571997 0.00056297106 -0.0050745586 0.0019144277 -390.4546 0 853400 -390.4546 -390.4546 -0.00014025456 -0.00054230282 -0.00061919698 0.00074073613 -390.4546 0 853500 -390.4546 -390.4546 -4.6888428e-05 -0.00014309427 0.00010340644 -0.00010097745 -390.4546 0 853600 -390.4546 -390.4546 -5.8394385e-07 3.7312277e-06 -2.2648717e-06 -3.2181875e-06 -390.4546 0 853700 -390.4546 -390.4546 -1.1822229e-08 -5.0771835e-07 9.9434296e-07 -5.220913e-07 -390.4546 0 853767 -390.4546 -390.4546 -1.1907589e-07 -1.392911e-07 -9.142298e-08 -1.2651359e-07 -390.4546 0 Loop time of 1.39284 on 1 procs for 1291 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453668122 -390.454597483 -390.454597483 Force two-norm initial, final = 0.237205 2.53875e-10 Force max component initial, final = 0.19358 1.67838e-10 Final line search alpha, max atom move = 1 1.67838e-10 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.18 | 1.18 | 1.18 | 0.0 | 84.72 Neigh | 0.033574 | 0.033574 | 0.033574 | 0.0 | 2.41 Comm | 0.047726 | 0.047726 | 0.047726 | 0.0 | 3.43 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.10 Other | | 0.13 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853767 -390.47078 -390.47078 -46.826354 -25.494692 -9.7021064 -105.28226 -390.47078 0 853800 -390.4714 -390.4714 10.276706 39.934699 -3.7784439 -5.326136 -390.4714 0 853900 -390.47146 -390.47146 12.469278 6.6891974 7.8800806 22.838555 -390.47146 0 854000 -390.47146 -390.47146 -0.14734008 -0.16934476 -0.14612833 -0.12654715 -390.47146 0 854100 -390.47146 -390.47146 -0.60778304 -0.56208337 -1.2371813 -0.024084462 -390.47146 0 854200 -390.47146 -390.47146 -0.040925231 -0.091140024 -0.050219495 0.018583828 -390.47146 0 854300 -390.47146 -390.47146 -0.01677069 -0.015770196 -0.019599249 -0.014942626 -390.47146 0 854338 -390.47146 -390.47146 -0.00011314396 0.0073634608 -0.011170514 0.0034676218 -390.47146 0 Loop time of 0.538407 on 1 procs for 571 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.470782871 -390.471462319 -390.471462319 Force two-norm initial, final = 0.152021 2.85293e-05 Force max component initial, final = 0.126854 1.34568e-05 Final line search alpha, max atom move = 1 1.34568e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39294 | 0.39294 | 0.39294 | 0.0 | 72.98 Neigh | 0.064644 | 0.064644 | 0.064644 | 0.0 | 12.01 Comm | 0.034477 | 0.034477 | 0.034477 | 0.0 | 6.40 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.11 Other | | 0.04561 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854338 -390.48615 -390.48615 -78.861962 -21.044206 -4.4841703 -211.05751 -390.48615 0 854400 -390.48712 -390.48712 -1.383698 -25.91398 11.998914 9.763972 -390.48712 0 854500 -390.48719 -390.48719 1.5701393 1.5989592 2.3333427 0.77811594 -390.48719 0 854600 -390.4872 -390.4872 -0.29632606 -0.27752596 -0.8068535 0.19540128 -390.4872 0 854700 -390.4872 -390.4872 -0.025845316 -0.79510533 -0.038515714 0.7560851 -390.4872 0 854800 -390.4872 -390.4872 -0.265388 -0.2272841 -0.16236021 -0.40651967 -390.4872 0 854900 -390.4872 -390.4872 -0.12882932 -0.030361981 -0.13099405 -0.22513194 -390.4872 0 855000 -390.4872 -390.4872 0.008135472 -0.045230319 0.041721096 0.027915638 -390.4872 0 855100 -390.4872 -390.4872 0.027915978 0.012566083 0.015235531 0.05594632 -390.4872 0 855200 -390.4872 -390.4872 0.001715967 0.00014968989 0.0001076681 0.0048905429 -390.4872 0 855300 -390.4872 -390.4872 0.0099769448 0.0046423728 0.010988984 0.014299477 -390.4872 0 855400 -390.4872 -390.4872 0.0003769062 0.00088850101 0.00055937649 -0.00031715889 -390.4872 0 855500 -390.4872 -390.4872 0.0037308888 0.0054949632 0.0050189439 0.00067875924 -390.4872 0 855562 -390.4872 -390.4872 8.5127892e-05 0.00018539625 0.00011642487 -4.6437441e-05 -390.4872 0 Loop time of 0.925519 on 1 procs for 1224 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486147381 -390.487204299 -390.487204299 Force two-norm initial, final = 0.265213 5.27032e-07 Force max component initial, final = 0.254265 2.23279e-07 Final line search alpha, max atom move = 1 2.23279e-07 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74185 | 0.74185 | 0.74185 | 0.0 | 80.15 Neigh | 0.035421 | 0.035421 | 0.035421 | 0.0 | 3.83 Comm | 0.032117 | 0.032117 | 0.032117 | 0.0 | 3.47 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.05 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.14 Other | | 0.1144 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855562 -390.49902 -390.49902 -6.5942707 41.654281 15.488672 -76.925765 -390.49902 0 855600 -390.49918 -390.49918 -1.2592054 -0.87619314 -0.66923763 -2.2321853 -390.49918 0 855700 -390.49919 -390.49919 -1.3230537 -1.3750816 -1.0366302 -1.5574494 -390.49919 0 855800 -390.4992 -390.4992 1.0141761 1.6413394 0.28486583 1.1163232 -390.4992 0 855900 -390.4992 -390.4992 -0.28560082 -0.55517192 -0.26523953 -0.036391021 -390.4992 0 856000 -390.4992 -390.4992 -0.029861857 -0.020501424 -0.043457315 -0.025626832 -390.4992 0 856100 -390.4992 -390.4992 -0.024439619 -0.038612116 -0.068211004 0.033504264 -390.4992 0 856200 -390.4992 -390.4992 -1.0711916e-05 -0.0002744187 0.0010477032 -0.00080542029 -390.4992 0 856300 -390.4992 -390.4992 4.9196004e-06 -2.4054993e-06 8.2613928e-06 8.9029078e-06 -390.4992 0 856400 -390.4992 -390.4992 4.011143e-06 4.2512647e-06 2.8404968e-06 4.9416676e-06 -390.4992 0 856500 -390.4992 -390.4992 3.1751415e-08 8.6859531e-08 2.4829021e-08 -1.6434306e-08 -390.4992 0 856565 -390.4992 -390.4992 -1.0076414e-08 -1.3290244e-08 -8.2624854e-09 -8.6765114e-09 -390.4992 0 Loop time of 0.689285 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499017728 -390.499196287 -390.499196287 Force two-norm initial, final = 0.112034 2.40778e-11 Force max component initial, final = 0.0926504 1.60042e-11 Final line search alpha, max atom move = 1 1.60042e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56774 | 0.56774 | 0.56774 | 0.0 | 82.37 Neigh | 0.019935 | 0.019935 | 0.019935 | 0.0 | 2.89 Comm | 0.02414 | 0.02414 | 0.02414 | 0.0 | 3.50 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.15 Other | | 0.07629 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856565 -390.50231 -390.50231 5.748245 46.282372 32.689543 -61.727181 -390.50231 0 856600 -390.50235 -390.50235 14.563652 12.183989 14.901008 16.605958 -390.50235 0 856700 -390.50236 -390.50236 -0.38682355 -1.1845574 -0.045615612 0.069702408 -390.50236 0 856800 -390.50236 -390.50236 -0.063071824 -0.16682622 0.02892111 -0.051310361 -390.50236 0 856900 -390.50236 -390.50236 -0.32944159 -0.05832387 -0.36237005 -0.56763085 -390.50236 0 857000 -390.50236 -390.50236 0.060313918 0.10551389 0.087507722 -0.012079863 -390.50236 0 857100 -390.50236 -390.50236 0.00076744914 -0.0021276318 0.002006449 0.0024235303 -390.50236 0 857200 -390.50236 -390.50236 0.00022426497 0.00029123091 0.00019821859 0.00018334541 -390.50236 0 857300 -390.50236 -390.50236 2.9875611e-06 4.6010467e-06 2.7434469e-06 1.6181897e-06 -390.50236 0 857400 -390.50236 -390.50236 -3.0412955e-08 -2.7946905e-08 -2.8699683e-08 -3.4592277e-08 -390.50236 0 857410 -390.50236 -390.50236 -2.6761177e-08 -2.6948975e-08 -2.5919013e-08 -2.7415541e-08 -390.50236 0 Loop time of 1.02068 on 1 procs for 845 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502313016 -390.502357364 -390.502357364 Force two-norm initial, final = 0.101679 6.04649e-11 Force max component initial, final = 0.0743396 3.30232e-11 Final line search alpha, max atom move = 1 3.30232e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85724 | 0.85724 | 0.85724 | 0.0 | 83.99 Neigh | 0.027298 | 0.027298 | 0.027298 | 0.0 | 2.67 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 1.96 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.08 Other | | 0.1151 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857410 -390.49285 -390.49285 80.91526 80.164367 61.143494 101.43792 -390.49285 0 857500 -390.4933 -390.4933 -6.6172521 -3.9798688 -7.5140864 -8.3578012 -390.4933 0 857600 -390.49331 -390.49331 3.1192827 11.210828 2.9614136 -4.814393 -390.49331 0 857700 -390.49332 -390.49332 -0.13679476 0.35330619 -0.29222239 -0.47146808 -390.49332 0 857800 -390.49332 -390.49332 -2.2369925 -1.3781842 -3.6960284 -1.636765 -390.49332 0 857900 -390.49332 -390.49332 0.37868377 0.44046856 0.31278236 0.38280037 -390.49332 0 858000 -390.49332 -390.49332 -0.12280843 -0.072846924 -0.13962109 -0.15595728 -390.49332 0 858066 -390.49332 -390.49332 -0.0026023832 -0.0039160813 -0.00075828233 -0.0031327859 -390.49332 0 Loop time of 0.632875 on 1 procs for 656 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492845357 -390.493318076 -390.493318076 Force two-norm initial, final = 0.184984 7.5717e-06 Force max component initial, final = 0.122164 4.71698e-06 Final line search alpha, max atom move = 1 4.71698e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46992 | 0.46992 | 0.46992 | 0.0 | 74.25 Neigh | 0.030555 | 0.030555 | 0.030555 | 0.0 | 4.83 Comm | 0.034396 | 0.034396 | 0.034396 | 0.0 | 5.43 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.11 Other | | 0.09717 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858066 -390.47269 -390.47269 110.91237 91.693478 76.516683 164.52694 -390.47269 0 858100 -390.47399 -390.47399 9.0890658 8.9525219 28.81843 -10.503755 -390.47399 0 858200 -390.4741 -390.4741 0.49034687 1.188809 0.57658216 -0.29435051 -390.4741 0 858300 -390.47411 -390.47411 -0.92386835 0.44327783 -2.4963073 -0.71857556 -390.47411 0 858400 -390.47411 -390.47411 0.073857049 0.72834084 -0.062676572 -0.44409312 -390.47411 0 858500 -390.47411 -390.47411 -0.099936153 0.099015635 -0.33519737 -0.063626721 -390.47411 0 858600 -390.47411 -390.47411 -0.017231909 -0.010167432 -0.026060155 -0.015468139 -390.47411 0 858700 -390.47411 -390.47411 0.0078457834 0.036611378 -0.017102705 0.0040286773 -390.47411 0 858800 -390.47411 -390.47411 -0.00029008319 -0.00070319659 0.00014924328 -0.00031629626 -390.47411 0 858900 -390.47411 -390.47411 -0.0034861911 -0.0053281581 -0.003303211 -0.0018272041 -390.47411 0 858960 -390.47411 -390.47411 -0.0021901591 -0.0013907515 -0.0019969562 -0.0031827697 -390.47411 0 Loop time of 0.781717 on 1 procs for 894 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472694616 -390.474112 -390.474112 Force two-norm initial, final = 0.271269 5.95229e-06 Force max component initial, final = 0.198177 3.8337e-06 Final line search alpha, max atom move = 1 3.8337e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62261 | 0.62261 | 0.62261 | 0.0 | 79.65 Neigh | 0.036587 | 0.036587 | 0.036587 | 0.0 | 4.68 Comm | 0.023429 | 0.023429 | 0.023429 | 0.0 | 3.00 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.13 Other | | 0.09793 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858960 -390.44649 -390.44649 150.31527 82.205383 76.382852 292.35758 -390.44649 0 859000 -390.44901 -390.44901 -25.808224 -3.6370548 -15.887828 -57.89979 -390.44901 0 859100 -390.44923 -390.44923 -17.277255 -10.412142 -19.805861 -21.613761 -390.44923 0 859200 -390.44926 -390.44926 11.225049 3.7983692 19.255657 10.621122 -390.44926 0 859300 -390.44926 -390.44926 -0.26527077 -0.24083202 -0.24823177 -0.30674853 -390.44926 0 859400 -390.44926 -390.44926 0.74551357 0.20040429 1.1543053 0.88183116 -390.44926 0 859500 -390.44926 -390.44926 0.11447349 0.18701007 0.12139057 0.035019828 -390.44926 0 859600 -390.44926 -390.44926 0.1730603 0.18729621 0.17023024 0.16165445 -390.44926 0 859700 -390.44926 -390.44926 -0.070707761 -0.07917387 -0.07742985 -0.055519563 -390.44926 0 859800 -390.44926 -390.44926 0.00091468471 0.0011887852 0.00160939 -5.4121104e-05 -390.44926 0 859900 -390.44926 -390.44926 0.00069197339 0.001339075 0.0025230531 -0.0017862079 -390.44926 0 860000 -390.44926 -390.44926 0.00066724042 0.00043884428 0.00081052844 0.00075234853 -390.44926 0 860100 -390.44926 -390.44926 -1.1531311e-05 3.2947809e-05 -4.0327828e-05 -2.7213916e-05 -390.44926 0 860200 -390.44926 -390.44926 -7.3397133e-08 -5.5162673e-08 -6.8863327e-08 -9.6165398e-08 -390.44926 0 860252 -390.44926 -390.44926 -8.2414745e-09 -7.6358391e-09 -1.3809746e-08 -3.2788384e-09 -390.44926 0 Loop time of 1.09766 on 1 procs for 1292 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446490091 -390.449260083 -390.449260083 Force two-norm initial, final = 0.408782 2.84744e-11 Force max component initial, final = 0.352244 1.66439e-11 Final line search alpha, max atom move = 1 1.66439e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89373 | 0.89373 | 0.89373 | 0.0 | 81.42 Neigh | 0.052618 | 0.052618 | 0.052618 | 0.0 | 4.79 Comm | 0.034332 | 0.034332 | 0.034332 | 0.0 | 3.13 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.12 Other | | 0.1154 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860252 -390.41726 -390.41726 171.2274 56.451707 72.361497 384.869 -390.41726 0 860300 -390.42066 -390.42066 32.444068 3.0643042 26.871902 67.395999 -390.42066 0 860400 -390.42099 -390.42099 19.312776 -12.080392 28.60257 41.416151 -390.42099 0 860500 -390.42103 -390.42103 2.3473321 -3.5357101 3.3349156 7.2427907 -390.42103 0 860600 -390.42104 -390.42104 -0.65908487 -2.0668048 -0.5363334 0.62588354 -390.42104 0 860700 -390.42105 -390.42105 -0.70615586 -1.2451518 -0.55291504 -0.32040071 -390.42105 0 860800 -390.42105 -390.42105 -0.083732236 -0.11931555 -0.066963406 -0.064917747 -390.42105 0 860900 -390.42105 -390.42105 0.44127082 0.21598466 1.5091594 -0.40133164 -390.42105 0 861000 -390.42105 -390.42105 -0.071077958 -0.32415035 0.096687446 0.014229028 -390.42105 0 861100 -390.42105 -390.42105 -0.02547614 -0.026321827 -0.030222278 -0.019884317 -390.42105 0 861200 -390.42105 -390.42105 -0.0019222179 0.0023631471 -0.0089146419 0.00078484114 -390.42105 0 861201 -390.42105 -390.42105 -0.0028093865 -0.019220492 0.014947891 -0.0041555579 -390.42105 0 Loop time of 0.753229 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.417261132 -390.421046856 -390.421046856 Force two-norm initial, final = 0.509337 3.37399e-05 Force max component initial, final = 0.46387 2.31796e-05 Final line search alpha, max atom move = 1 2.31796e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55691 | 0.55691 | 0.55691 | 0.0 | 73.94 Neigh | 0.089629 | 0.089629 | 0.089629 | 0.0 | 11.90 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 3.93 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.13 Other | | 0.07592 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 240 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861201 -390.38924 -390.38924 209.38235 81.033421 98.392067 448.72156 -390.38924 0 861300 -390.39353 -390.39353 20.456065 63.067808 22.853828 -24.553441 -390.39353 0 861400 -390.39376 -390.39376 -2.4999117 -7.5423804 -1.8978 1.9404454 -390.39376 0 861500 -390.39382 -390.39382 1.9332646 -0.23179696 2.2848054 3.7467852 -390.39382 0 861600 -390.39382 -390.39382 0.064901495 1.5589966 -0.37222102 -0.9920711 -390.39382 0 861700 -390.39382 -390.39382 -0.047783592 0.031409124 -0.11454544 -0.060214461 -390.39382 0 861800 -390.39382 -390.39382 -1.0516464 -0.54086183 -0.63027438 -1.9838028 -390.39382 0 861900 -390.39382 -390.39382 0.025448626 0.033299409 0.019835307 0.023211162 -390.39382 0 862000 -390.39382 -390.39382 0.02461141 0.046781499 0.048092555 -0.021039825 -390.39382 0 862100 -390.39382 -390.39382 -0.020214538 0.0012189866 -0.065643273 0.0037806716 -390.39382 0 862133 -390.39382 -390.39382 0.024743989 0.019593052 0.07962447 -0.024985554 -390.39382 0 Loop time of 0.727715 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389243031 -390.39382352 -390.39382352 Force two-norm initial, final = 0.593744 0.000104164 Force max component initial, final = 0.541045 9.60547e-05 Final line search alpha, max atom move = 1 9.60547e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53329 | 0.53329 | 0.53329 | 0.0 | 73.28 Neigh | 0.091639 | 0.091639 | 0.091639 | 0.0 | 12.59 Comm | 0.028565 | 0.028565 | 0.028565 | 0.0 | 3.93 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.13 Other | | 0.07309 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 242 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862133 -390.36634 -390.36634 180.8339 107.15876 51.217417 384.12554 -390.36634 0 862200 -390.36947 -390.36947 7.8480686 22.499296 7.1554859 -6.1105756 -390.36947 0 862300 -390.36959 -390.36959 -8.6175894 -9.4440874 0.31409135 -16.722772 -390.36959 0 862400 -390.3696 -390.3696 -4.8307802 0.51408758 -6.306634 -8.6997941 -390.3696 0 862500 -390.36961 -390.36961 -4.37232 -5.654639 -4.4174874 -3.0448336 -390.36961 0 862600 -390.36961 -390.36961 1.5636038 2.2766794 1.4425948 0.97153716 -390.36961 0 862700 -390.36961 -390.36961 8.6353068 17.853767 8.6117157 -0.55956257 -390.36961 0 862800 -390.36961 -390.36961 -0.036074904 0.0088974045 -0.044036721 -0.073085396 -390.36961 0 862900 -390.36961 -390.36961 0.0034819553 -0.087299764 0.08586105 0.01188458 -390.36961 0 863000 -390.36961 -390.36961 0.023053889 0.13245128 -0.031202352 -0.032087262 -390.36961 0 863100 -390.36961 -390.36961 0.0064459946 0.010563748 0.0095688648 -0.00079462899 -390.36961 0 863200 -390.36961 -390.36961 -0.0025666371 -0.0014991622 -0.0056462782 -0.00055447096 -390.36961 0 863238 -390.36961 -390.36961 -0.00038079471 0.0011952527 -0.0032608664 0.00092322954 -390.36961 0 Loop time of 0.980785 on 1 procs for 1105 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366343549 -390.369610309 -390.369610309 Force two-norm initial, final = 0.515897 4.36062e-06 Force max component initial, final = 0.463394 3.93541e-06 Final line search alpha, max atom move = 1 3.93541e-06 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69163 | 0.69163 | 0.69163 | 0.0 | 70.52 Neigh | 0.13132 | 0.13132 | 0.13132 | 0.0 | 13.39 Comm | 0.031124 | 0.031124 | 0.031124 | 0.0 | 3.17 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.11 Other | | 0.1254 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 244 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863238 -390.34604 -390.34604 194.90668 143.38807 53.352079 387.9799 -390.34604 0 863300 -390.34895 -390.34895 -5.6015427 -7.8764652 -9.2862701 0.35810729 -390.34895 0 863400 -390.34904 -390.34904 -2.6532478 -8.7886542 -0.88816682 1.7170776 -390.34904 0 863500 -390.34908 -390.34908 -1.9175181 3.6446807 -9.3666466 -0.030588314 -390.34908 0 863600 -390.34909 -390.34909 -3.0094914 -3.8286348 -2.768465 -2.4313745 -390.34909 0 863700 -390.34909 -390.34909 -0.25367056 -0.31031807 -0.34805288 -0.10264074 -390.34909 0 863800 -390.34909 -390.34909 0.057351962 0.14973297 -0.055544136 0.077867054 -390.34909 0 863900 -390.34909 -390.34909 -0.068497954 -0.1061869 -0.03880619 -0.060500771 -390.34909 0 864000 -390.34909 -390.34909 -0.072634845 -0.054809072 -0.14208056 -0.021014907 -390.34909 0 864100 -390.34909 -390.34909 0.0062756144 0.003195657 0.0097860365 0.0058451497 -390.34909 0 864200 -390.34909 -390.34909 0.00021487417 0.014242593 0.0087289377 -0.022326908 -390.34909 0 864270 -390.34909 -390.34909 -0.0062976559 -0.020963866 -0.013320084 0.015390982 -390.34909 0 Loop time of 1.10285 on 1 procs for 1032 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346042825 -390.349089027 -390.349089027 Force two-norm initial, final = 0.531149 3.56471e-05 Force max component initial, final = 0.468195 2.53058e-05 Final line search alpha, max atom move = 1 2.53058e-05 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86902 | 0.86902 | 0.86902 | 0.0 | 78.80 Neigh | 0.11563 | 0.11563 | 0.11563 | 0.0 | 10.48 Comm | 0.031688 | 0.031688 | 0.031688 | 0.0 | 2.87 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.11 Other | | 0.08516 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 230 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864270 -390.34219 -390.34219 27.333644 4.9558467 7.7992379 69.245848 -390.34219 0 864300 -390.34233 -390.34233 -11.391729 -22.006023 -11.193054 -0.97611052 -390.34233 0 864400 -390.34234 -390.34234 0.59284708 -8.560979 1.9858393 8.3536809 -390.34234 0 864500 -390.34234 -390.34234 0.78248252 0.38185528 0.54546731 1.420125 -390.34234 0 864600 -390.34234 -390.34234 -0.050487524 -0.11856259 0.000298004 -0.033197985 -390.34234 0 864700 -390.34234 -390.34234 0.28429651 0.29930247 0.22885588 0.3247312 -390.34234 0 864800 -390.34234 -390.34234 -0.037347019 0.015387397 -0.17373825 0.046309799 -390.34234 0 864900 -390.34234 -390.34234 -0.0094743966 -0.014327104 -0.026719948 0.012623862 -390.34234 0 865000 -390.34234 -390.34234 2.0259073e-05 -0.00078019689 -0.00033964442 0.0011806185 -390.34234 0 865100 -390.34234 -390.34234 0.0028837236 0.0012486146 0.0039340344 0.0034685218 -390.34234 0 865200 -390.34234 -390.34234 0.0012371198 0.0016145576 -1.5965666e-05 0.0021127675 -390.34234 0 865269 -390.34234 -390.34234 -0.0031311686 -0.004850319 -0.0029429568 -0.0016002301 -390.34234 0 Loop time of 1.06025 on 1 procs for 999 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342191893 -390.342338739 -390.342338739 Force two-norm initial, final = 0.0915126 8.33453e-06 Force max component initial, final = 0.0835923 5.85567e-06 Final line search alpha, max atom move = 1 5.85567e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85314 | 0.85314 | 0.85314 | 0.0 | 80.47 Neigh | 0.037065 | 0.037065 | 0.037065 | 0.0 | 3.50 Comm | 0.024704 | 0.024704 | 0.024704 | 0.0 | 2.33 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.10 Other | | 0.1441 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865269 -390.32301 -390.32301 117.86998 34.794486 12.968806 305.84666 -390.32301 0 865300 -390.32472 -390.32472 -130.73158 -144.08222 -118.0455 -130.06702 -390.32472 0 865400 -390.32486 -390.32486 4.0094312 4.5641739 5.1156536 2.3484661 -390.32486 0 865500 -390.32487 -390.32487 2.8923357 -2.2207655 3.6138008 7.2839718 -390.32487 0 865600 -390.32488 -390.32488 3.416454 2.6607715 4.7803043 2.8082862 -390.32488 0 865700 -390.32488 -390.32488 -1.3604058 -2.1991706 -1.5268666 -0.35518016 -390.32488 0 865800 -390.32488 -390.32488 2.6867064 1.351352 4.5203414 2.1884259 -390.32488 0 865900 -390.32488 -390.32488 -0.0017334622 -0.017023488 -0.027577564 0.039400665 -390.32488 0 866000 -390.32488 -390.32488 0.00089504648 0.0022629277 0.0065510858 -0.006128874 -390.32488 0 866100 -390.32488 -390.32488 -0.0039422904 -0.0070239056 -0.01117153 0.006368564 -390.32488 0 866200 -390.32488 -390.32488 9.6635151e-06 0.00031927725 -0.00039532277 0.00010503606 -390.32488 0 866300 -390.32488 -390.32488 2.8961004e-05 0.00049617475 0.00028256046 -0.00069185219 -390.32488 0 866400 -390.32488 -390.32488 4.8270038e-06 -2.5649256e-05 -2.3175761e-06 4.2447844e-05 -390.32488 0 866500 -390.32488 -390.32488 3.5218207e-08 1.4820907e-07 -2.1059532e-07 1.6804087e-07 -390.32488 0 866600 -390.32488 -390.32488 3.7000607e-08 1.7204302e-09 9.3340761e-08 1.5940631e-08 -390.32488 0 866700 -390.32488 -390.32488 -8.698094e-09 -1.3311915e-08 -1.2157885e-08 -6.2448234e-10 -390.32488 0 866731 -390.32488 -390.32488 5.4062227e-10 9.7253711e-10 7.0492019e-10 -5.5590501e-11 -390.32488 0 Loop time of 1.2302 on 1 procs for 1462 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.323014039 -390.324876788 -390.324876788 Force two-norm initial, final = 0.396207 4.27264e-12 Force max component initial, final = 0.369237 1.17438e-12 Final line search alpha, max atom move = 1 1.17438e-12 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98551 | 0.98551 | 0.98551 | 0.0 | 80.11 Neigh | 0.056325 | 0.056325 | 0.056325 | 0.0 | 4.58 Comm | 0.049538 | 0.049538 | 0.049538 | 0.0 | 4.03 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.12 Other | | 0.1371 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866731 -390.3072 -390.3072 117.61268 51.363346 18.61175 282.86293 -390.3072 0 866800 -390.30853 -390.30853 -11.030016 24.70242 -11.918209 -45.874261 -390.30853 0 866900 -390.30862 -390.30862 15.460119 -8.7812819 20.834374 34.327263 -390.30862 0 867000 -390.30863 -390.30863 -0.51976368 0.24173207 -0.66622453 -1.1347986 -390.30863 0 867100 -390.30864 -390.30864 0.61041281 1.0069477 0.5517682 0.27252255 -390.30864 0 867200 -390.30864 -390.30864 0.3659885 0.15568426 0.50742533 0.43485591 -390.30864 0 867300 -390.30864 -390.30864 0.31170129 0.21636381 0.15037663 0.56836342 -390.30864 0 867400 -390.30864 -390.30864 0.013186738 0.01954958 0.0072912158 0.012719419 -390.30864 0 867429 -390.30864 -390.30864 0.00082671366 -0.0045385067 0.004466113 0.0025525346 -390.30864 0 Loop time of 0.711115 on 1 procs for 698 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307197681 -390.308636404 -390.308636404 Force two-norm initial, final = 0.368882 1.87625e-05 Force max component initial, final = 0.341564 5.4814e-06 Final line search alpha, max atom move = 1 5.4814e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51641 | 0.51641 | 0.51641 | 0.0 | 72.62 Neigh | 0.071736 | 0.071736 | 0.071736 | 0.0 | 10.09 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 3.07 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.1003 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 202 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867429 -390.29304 -390.29304 116.27931 70.41934 22.950762 255.46782 -390.29304 0 867500 -390.29412 -390.29412 -2.3854547 -31.516581 -2.286481 26.646698 -390.29412 0 867600 -390.29418 -390.29418 2.0862599 -1.9071448 3.0855674 5.0803572 -390.29418 0 867700 -390.29418 -390.29418 2.8788213 5.2020985 2.5601016 0.87426378 -390.29418 0 867800 -390.29418 -390.29418 2.2510546 2.856157 2.2499186 1.6470882 -390.29418 0 867900 -390.29418 -390.29418 -3.1755934 -2.0848785 -5.0665201 -2.3753816 -390.29418 0 868000 -390.29419 -390.29419 -0.19830838 -0.22652059 -0.24131409 -0.12709046 -390.29419 0 868100 -390.29419 -390.29419 -0.73569405 -1.6030227 0.76124083 -1.3653003 -390.29419 0 868200 -390.29419 -390.29419 0.010322887 -0.0055212692 -0.012831934 0.049321864 -390.29419 0 868300 -390.29419 -390.29419 0.023688791 -0.00017098354 0.014239221 0.056998137 -390.29419 0 868400 -390.29419 -390.29419 0.010537151 0.023625703 0.012345014 -0.0043592648 -390.29419 0 868500 -390.29419 -390.29419 -0.0047365888 -0.0096556625 -0.017718052 0.013163948 -390.29419 0 868600 -390.29419 -390.29419 0.001292078 0.0013135163 0.00071717522 0.0018455426 -390.29419 0 868700 -390.29419 -390.29419 0.0010839679 -0.00043290797 0.00092582186 0.0027589899 -390.29419 0 868800 -390.29419 -390.29419 -0.00013729418 -0.00074717471 0.00025111315 8.4179011e-05 -390.29419 0 868842 -390.29419 -390.29419 -0.00054926567 -0.00056654487 -0.00058200099 -0.00049925116 -390.29419 0 Loop time of 1.46087 on 1 procs for 1413 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.293038969 -390.294185139 -390.294185139 Force two-norm initial, final = 0.338833 1.41014e-06 Force max component initial, final = 0.308542 7.03104e-07 Final line search alpha, max atom move = 1 7.03104e-07 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1331 | 1.1331 | 1.1331 | 0.0 | 77.56 Neigh | 0.14853 | 0.14853 | 0.14853 | 0.0 | 10.17 Comm | 0.036674 | 0.036674 | 0.036674 | 0.0 | 2.51 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.017543 | 0.017543 | 0.017543 | 0.0 | 1.20 Other | | 0.1248 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 175 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868842 -390.28139 -390.28139 100.10867 89.721013 7.4980055 203.10698 -390.28139 0 868900 -390.28211 -390.28211 10.226384 11.42426 10.598662 8.6562299 -390.28211 0 869000 -390.28216 -390.28216 3.1178467 4.5496512 2.9547627 1.8491262 -390.28216 0 869100 -390.28216 -390.28216 2.383542 0.29412849 3.1602299 3.6962674 -390.28216 0 869200 -390.28216 -390.28216 0.66729728 0.59610346 0.7377617 0.6680267 -390.28216 0 869300 -390.28216 -390.28216 0.18473845 0.093767888 0.30795202 0.15249545 -390.28216 0 869400 -390.28216 -390.28216 -0.075564557 0.030955839 -0.25169083 -0.0059586795 -390.28216 0 869500 -390.28216 -390.28216 0.0027026817 0.0040544263 0.0064909194 -0.0024373006 -390.28216 0 869600 -390.28216 -390.28216 -0.0040767639 -0.0041286149 -0.0055224535 -0.0025792232 -390.28216 0 869657 -390.28216 -390.28216 0.0035204152 0.0037652084 0.0034675567 0.0033284804 -390.28216 0 Loop time of 0.58779 on 1 procs for 815 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.281389382 -390.282158125 -390.282158125 Force two-norm initial, final = 0.281717 7.4624e-06 Force max component initial, final = 0.245358 4.54904e-06 Final line search alpha, max atom move = 1 4.54904e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46335 | 0.46335 | 0.46335 | 0.0 | 78.83 Neigh | 0.041467 | 0.041467 | 0.041467 | 0.0 | 7.05 Comm | 0.021207 | 0.021207 | 0.021207 | 0.0 | 3.61 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.13 Other | | 0.06083 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869657 -390.27355 -390.27355 66.7633 103.02669 -43.125652 140.38886 -390.27355 0 869700 -390.27388 -390.27388 -20.742964 -6.0734139 -38.037814 -18.117663 -390.27388 0 869800 -390.27392 -390.27392 -1.721176 -7.1749973 4.5888878 -2.5774184 -390.27392 0 869900 -390.27393 -390.27393 -2.6701593 -1.7603072 -4.2825418 -1.967629 -390.27393 0 870000 -390.27393 -390.27393 0.021102097 -0.21523455 -0.088410898 0.36695174 -390.27393 0 870043 -390.27393 -390.27393 -0.070171679 -0.075114565 -0.074021511 -0.061378961 -390.27393 0 Loop time of 0.271536 on 1 procs for 386 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273547165 -390.273929298 -390.273929298 Force two-norm initial, final = 0.224762 0.000179878 Force max component initial, final = 0.169624 9.07599e-05 Final line search alpha, max atom move = 1 9.07599e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2078 | 0.2078 | 0.2078 | 0.0 | 76.53 Neigh | 0.026796 | 0.026796 | 0.026796 | 0.0 | 9.87 Comm | 0.009196 | 0.009196 | 0.009196 | 0.0 | 3.39 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.12 Other | | 0.02733 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870043 -390.27054 -390.27054 79.884096 159.18156 -28.216584 108.68731 -390.27054 0 870100 -390.27074 -390.27074 -16.514025 -13.424152 -24.617203 -11.500718 -390.27074 0 870200 -390.27076 -390.27076 -4.8078193 -7.6089109 0.28808913 -7.1026361 -390.27076 0 870300 -390.27076 -390.27076 -1.257665 -0.2969005 -3.4043317 -0.071762829 -390.27076 0 870400 -390.27076 -390.27076 1.6924497 1.2449512 2.874921 0.95747676 -390.27076 0 870500 -390.27076 -390.27076 0.96078389 1.8579148 -0.10831417 1.1327511 -390.27076 0 870600 -390.27076 -390.27076 -0.034209854 0.52577402 -0.61907138 -0.0093321996 -390.27076 0 870700 -390.27076 -390.27076 0.025181219 0.18098492 -0.0052474613 -0.1001938 -390.27076 0 870766 -390.27076 -390.27076 -0.0029590411 -0.0082064477 0.005735364 -0.0064060396 -390.27076 0 Loop time of 0.561653 on 1 procs for 723 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270543698 -390.270764401 -390.270764401 Force two-norm initial, final = 0.23943 2.02048e-05 Force max component initial, final = 0.192354 9.91633e-06 Final line search alpha, max atom move = 1 9.91633e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43133 | 0.43133 | 0.43133 | 0.0 | 76.80 Neigh | 0.038857 | 0.038857 | 0.038857 | 0.0 | 6.92 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 3.43 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.13 Other | | 0.07131 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 104 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870766 -390.27031 -390.27031 3.996692 -0.61204029 -14.460914 27.063031 -390.27031 0 870800 -390.27033 -390.27033 -1.952916 -3.1379923 0.80489569 -3.5256513 -390.27033 0 870900 -390.27033 -390.27033 3.1504668 1.6627199 6.6954668 1.0932137 -390.27033 0 871000 -390.27033 -390.27033 0.16866503 -0.014921395 0.59698752 -0.076071037 -390.27033 0 871100 -390.27033 -390.27033 -0.10687841 -0.1194869 -0.2089843 0.0078359672 -390.27033 0 871200 -390.27033 -390.27033 0.00028238638 0.0018876223 -0.0019706855 0.00093022231 -390.27033 0 871300 -390.27033 -390.27033 -0.0064051176 -0.006158025 -0.0073844454 -0.0056728822 -390.27033 0 871400 -390.27033 -390.27033 4.4044961e-05 -0.00012900484 -4.5622731e-06 0.000265702 -390.27033 0 871500 -390.27033 -390.27033 2.0417372e-07 -1.6199912e-05 1.0070097e-05 6.7423358e-06 -390.27033 0 871600 -390.27033 -390.27033 -5.2718235e-09 -1.1190058e-08 1.8184289e-08 -2.2809701e-08 -390.27033 0 871700 -390.27033 -390.27033 1.2869056e-09 -3.9737399e-09 2.5701615e-10 7.5774407e-09 -390.27033 0 Loop time of 1.26212 on 1 procs for 934 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270314317 -390.270330021 -390.270330021 Force two-norm initial, final = 0.0390232 1.28819e-11 Force max component initial, final = 0.0327063 9.15735e-12 Final line search alpha, max atom move = 1 9.15735e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 88.67 Neigh | 0.006099 | 0.006099 | 0.006099 | 0.0 | 0.48 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 1.69 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.08 Other | | 0.1145 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871700 -390.2704 -390.2704 -4.8536071 13.956701 -4.7758966 -23.741625 -390.2704 0 871800 -390.27041 -390.27041 -0.82295305 -0.32917605 -1.9469091 -0.192774 -390.27041 0 871900 -390.27041 -390.27041 0.35835808 0.36183039 0.38541504 0.32782879 -390.27041 0 872000 -390.27041 -390.27041 0.031095335 0.24213941 -0.074114692 -0.074738713 -390.27041 0 872100 -390.27041 -390.27041 0.011193735 0.011499794 0.003392151 0.018689259 -390.27041 0 872115 -390.27041 -390.27041 -0.0042917505 -0.0054297486 0.0039129983 -0.011358501 -390.27041 0 Loop time of 0.282596 on 1 procs for 415 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270397455 -390.270406102 -390.270406102 Force two-norm initial, final = 0.0350744 1.7243e-05 Force max component initial, final = 0.0286926 1.37274e-05 Final line search alpha, max atom move = 1 1.37274e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23209 | 0.23209 | 0.23209 | 0.0 | 82.13 Neigh | 0.0095994 | 0.0095994 | 0.0095994 | 0.0 | 3.40 Comm | 0.009855 | 0.009855 | 0.009855 | 0.0 | 3.49 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.13 Other | | 0.0306 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872115 -390.27232 -390.27232 -62.198592 -107.23077 8.6197268 -87.984731 -390.27232 0 872200 -390.27246 -390.27246 -1.7630758 -4.0793827 1.5866973 -2.796542 -390.27246 0 872300 -390.27247 -390.27247 -0.83271467 -1.3850414 0.14612305 -1.2592257 -390.27247 0 872400 -390.27247 -390.27247 10.953198 12.751533 10.259098 9.8489634 -390.27247 0 872500 -390.27247 -390.27247 0.0027521276 0.065210992 -0.14606383 0.08910922 -390.27247 0 872600 -390.27247 -390.27247 -0.0019023828 -0.0029915842 -0.02492721 0.022211646 -390.27247 0 872700 -390.27247 -390.27247 0.01439775 0.0081831753 0.065392692 -0.030382616 -390.27247 0 872800 -390.27247 -390.27247 0.0030821771 0.0025618742 0.0031311346 0.0035535224 -390.27247 0 872821 -390.27247 -390.27247 -0.0027700168 -0.0028857989 -0.0032052008 -0.0022190506 -390.27247 0 Loop time of 0.488925 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272320989 -390.272467739 -390.272467739 Force two-norm initial, final = 0.171667 5.86615e-06 Force max component initial, final = 0.129591 3.87303e-06 Final line search alpha, max atom move = 1 3.87303e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40864 | 0.40864 | 0.40864 | 0.0 | 83.58 Neigh | 0.0089645 | 0.0089645 | 0.0089645 | 0.0 | 1.83 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 3.38 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.15 Other | | 0.05392 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 25 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872821 -390.27934 -390.27934 -67.563493 -100.87529 24.218615 -126.0338 -390.27934 0 872900 -390.27966 -390.27966 1.7608849 -3.1474554 6.9683374 1.4617727 -390.27966 0 873000 -390.27967 -390.27967 -3.5234567 -2.7020369 -4.9821735 -2.8861598 -390.27967 0 873100 -390.27968 -390.27968 2.3390167 6.2964579 -1.1214523 1.8420445 -390.27968 0 873200 -390.27968 -390.27968 0.69241405 2.9610252 -1.4074577 0.52367467 -390.27968 0 873300 -390.27968 -390.27968 0.20059224 0.38978852 0.050190107 0.1617981 -390.27968 0 873400 -390.27968 -390.27968 -0.0059245185 0.17331329 -0.11597714 -0.075109707 -390.27968 0 873500 -390.27968 -390.27968 0.050620385 0.02815906 -0.011539863 0.13524196 -390.27968 0 873600 -390.27968 -390.27968 0.00075232938 -0.0032228529 0.0076811068 -0.0022012658 -390.27968 0 873677 -390.27968 -390.27968 0.02212923 -0.0035112608 0.057434857 0.012464093 -390.27968 0 Loop time of 0.583056 on 1 procs for 856 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279339249 -390.279683612 -390.279683612 Force two-norm initial, final = 0.20448 7.30213e-05 Force max component initial, final = 0.152302 6.93919e-05 Final line search alpha, max atom move = 1 6.93919e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48775 | 0.48775 | 0.48775 | 0.0 | 83.65 Neigh | 0.011104 | 0.011104 | 0.011104 | 0.0 | 1.90 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 3.40 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.15 Other | | 0.06334 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873677 -390.29054 -390.29054 -93.773308 -81.270079 -24.213763 -175.83608 -390.29054 0 873700 -390.29109 -390.29109 48.425354 61.999184 55.962898 27.31398 -390.29109 0 873800 -390.29117 -390.29117 -1.8793675 -11.558119 3.8161799 2.1038368 -390.29117 0 873900 -390.29118 -390.29118 -2.8570154 5.5244028 -6.667127 -7.4283221 -390.29118 0 874000 -390.29119 -390.29119 -0.87089753 -0.75357819 -1.0251306 -0.83398379 -390.29119 0 874100 -390.29119 -390.29119 -0.80377468 -1.5869814 -1.5631242 0.73878151 -390.29119 0 874200 -390.29119 -390.29119 0.017641887 0.029556066 0.015041951 0.0083276441 -390.29119 0 874300 -390.29119 -390.29119 -0.00021279841 0.030878261 0.28474886 -0.31626552 -390.29119 0 874400 -390.29119 -390.29119 -0.087433079 0.17587208 -0.32406484 -0.11410648 -390.29119 0 874500 -390.29119 -390.29119 -0.01711267 -0.018280745 -0.015177961 -0.017879305 -390.29119 0 874600 -390.29119 -390.29119 0.0030063025 0.0039129965 0.0040098841 0.0010960268 -390.29119 0 874700 -390.29119 -390.29119 0.0024411098 0.0035137584 0.015283894 -0.011474323 -390.29119 0 874800 -390.29119 -390.29119 3.2664677e-05 -0.00052431885 0.0019099055 -0.0012875926 -390.29119 0 874900 -390.29119 -390.29119 0.0018832922 5.9444442e-05 0.0022006216 0.0033898106 -390.29119 0 875000 -390.29119 -390.29119 1.6932002e-05 0.00011656907 0.00013143864 -0.00019721171 -390.29119 0 Loop time of 0.863368 on 1 procs for 1323 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290537832 -390.291188665 -390.291188665 Force two-norm initial, final = 0.247877 4.67049e-07 Force max component initial, final = 0.212457 2.38284e-07 Final line search alpha, max atom move = 1 2.38284e-07 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72093 | 0.72093 | 0.72093 | 0.0 | 83.50 Neigh | 0.018903 | 0.018903 | 0.018903 | 0.0 | 2.19 Comm | 0.029951 | 0.029951 | 0.029951 | 0.0 | 3.47 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.15 Other | | 0.09208 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875000 -390.30448 -390.30448 -103.81442 -58.76958 -39.692575 -212.98111 -390.30448 0 875100 -390.30544 -390.30544 31.792061 20.241515 42.77684 32.357828 -390.30544 0 875200 -390.30546 -390.30546 -7.7523135 -4.325517 -10.280831 -8.6505924 -390.30546 0 875300 -390.30548 -390.30548 -0.75883081 -0.94001585 -0.47335144 -0.86312515 -390.30548 0 875400 -390.30548 -390.30548 0.53612358 0.64164734 0.58143053 0.38529287 -390.30548 0 875500 -390.30548 -390.30548 -0.076225189 0.27877998 -0.62593763 0.11848208 -390.30548 0 875600 -390.30548 -390.30548 -0.036730978 -0.047714917 -0.10389084 0.04141282 -390.30548 0 875700 -390.30548 -390.30548 -0.070406351 -0.070052699 -0.056837878 -0.084328477 -390.30548 0 875778 -390.30548 -390.30548 0.0071042838 -0.0011928871 0.004749583 0.017756155 -390.30548 0 Loop time of 0.510155 on 1 procs for 778 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304478412 -390.305479009 -390.305479009 Force two-norm initial, final = 0.28722 2.9624e-05 Force max component initial, final = 0.257294 2.14506e-05 Final line search alpha, max atom move = 1 2.14506e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41646 | 0.41646 | 0.41646 | 0.0 | 81.63 Neigh | 0.021685 | 0.021685 | 0.021685 | 0.0 | 4.25 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 3.56 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.14 Other | | 0.05303 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875778 -390.32071 -390.32071 -100.45217 -34.082725 -35.442758 -231.83103 -390.32071 0 875800 -390.3217 -390.3217 -31.723382 15.508236 -94.969219 -15.709163 -390.3217 0 875900 -390.32191 -390.32191 -3.7129682 -11.590264 0.81163844 -0.36027895 -390.32191 0 876000 -390.32192 -390.32192 1.2893704 2.4618966 0.86609685 0.54011787 -390.32192 0 876100 -390.32193 -390.32193 -0.38452716 0.085251984 -0.62572793 -0.61310553 -390.32193 0 876200 -390.32193 -390.32193 0.68025619 0.76181264 0.52728653 0.7516694 -390.32193 0 876300 -390.32193 -390.32193 -0.0565339 -0.059057897 -0.065534295 -0.045009508 -390.32193 0 876400 -390.32193 -390.32193 0.016277519 0.017756473 -0.000965978 0.032042062 -390.32193 0 876500 -390.32193 -390.32193 0.022206119 -0.004399446 0.090228122 -0.019210321 -390.32193 0 876575 -390.32193 -390.32193 -0.0012366486 -0.00094581378 0.0016237504 -0.0043878825 -390.32193 0 Loop time of 0.56309 on 1 procs for 797 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320706135 -390.321928887 -390.321928887 Force two-norm initial, final = 0.305574 7.02434e-06 Force max component initial, final = 0.280002 5.29995e-06 Final line search alpha, max atom move = 1 5.29995e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44775 | 0.44775 | 0.44775 | 0.0 | 79.52 Neigh | 0.036005 | 0.036005 | 0.036005 | 0.0 | 6.39 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 3.57 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.15 Other | | 0.05824 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876575 -390.33841 -390.33841 -98.973356 -16.422704 -34.482637 -246.01473 -390.33841 0 876600 -390.33986 -390.33986 1.4415364 2.9659611 4.9623597 -3.6037117 -390.33986 0 876700 -390.33999 -390.33999 12.222119 21.586644 20.560924 -5.4812109 -390.33999 0 876800 -390.34 -390.34 0.087549667 1.0790143 0.060362151 -0.87672741 -390.34 0 876900 -390.34 -390.34 -0.97027897 -0.57144586 -1.3416533 -0.99773774 -390.34 0 877000 -390.34 -390.34 -0.20212329 -0.31674072 0.34519641 -0.63482556 -390.34 0 877100 -390.34 -390.34 0.011963309 0.062038221 -0.0031916555 -0.022956639 -390.34 0 877200 -390.34 -390.34 0.00058507435 0.0026133809 -0.00041761011 -0.00044054772 -390.34 0 877300 -390.34 -390.34 -0.0091635755 -0.013224285 -0.012407939 -0.0018585028 -390.34 0 877400 -390.34 -390.34 -0.0052341196 -0.0047531613 -0.003765519 -0.0071836787 -390.34 0 877500 -390.34 -390.34 -0.0051659862 -0.0031860791 -0.0019043173 -0.010407562 -390.34 0 877566 -390.34 -390.34 -0.0038388547 -0.0053751998 0.0001632527 -0.006304617 -390.34 0 Loop time of 0.686972 on 1 procs for 991 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338410584 -390.340002334 -390.340002334 Force two-norm initial, final = 0.323157 1.05865e-05 Force max component initial, final = 0.297077 7.61378e-06 Final line search alpha, max atom move = 1 7.61378e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54688 | 0.54688 | 0.54688 | 0.0 | 79.61 Neigh | 0.042578 | 0.042578 | 0.042578 | 0.0 | 6.20 Comm | 0.024562 | 0.024562 | 0.024562 | 0.0 | 3.58 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.14 Other | | 0.07181 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877566 -390.35736 -390.35736 -130.79448 -45.875122 -43.949855 -302.55846 -390.35736 0 877600 -390.35938 -390.35938 86.443195 200.13735 29.71647 29.475761 -390.35938 0 877700 -390.3595 -390.3595 2.1872603 4.0042408 1.8396217 0.71791852 -390.3595 0 877800 -390.35952 -390.35952 -2.0261569 1.3685567 -2.245673 -5.2013543 -390.35952 0 877900 -390.35952 -390.35952 -0.096863761 -0.20350568 -0.055758657 -0.031326942 -390.35952 0 878000 -390.35952 -390.35952 -0.55435537 -0.6091457 -0.44545341 -0.608467 -390.35952 0 878100 -390.35952 -390.35952 0.075070929 -0.072393978 0.15136515 0.14624161 -390.35952 0 878200 -390.35952 -390.35952 -0.010862759 -0.019934843 -0.026559952 0.013906518 -390.35952 0 878300 -390.35952 -390.35952 -0.036119467 -0.00023199051 -0.026225285 -0.081901125 -390.35952 0 878400 -390.35952 -390.35952 0.0011013593 0.0060000662 0.0018060787 -0.0045020671 -390.35952 0 878436 -390.35952 -390.35952 0.0010082426 -0.00061741503 0.0025641503 0.0010779924 -390.35952 0 Loop time of 0.607161 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357361406 -390.359520697 -390.359520697 Force two-norm initial, final = 0.396915 4.93819e-06 Force max component initial, final = 0.365279 3.09469e-06 Final line search alpha, max atom move = 1 3.09469e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48156 | 0.48156 | 0.48156 | 0.0 | 79.31 Neigh | 0.040077 | 0.040077 | 0.040077 | 0.0 | 6.60 Comm | 0.022006 | 0.022006 | 0.022006 | 0.0 | 3.62 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.15 Other | | 0.06247 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878436 -390.38094 -390.38094 -303.45893 -172.15706 -124.38735 -613.83238 -390.38094 0 878500 -390.38613 -390.38613 -2.2139909 -3.1874342 0.96420367 -4.4187423 -390.38613 0 878600 -390.3866 -390.3866 7.6819347 -0.37698766 11.342019 12.080773 -390.3866 0 878700 -390.38662 -390.38662 -0.50583423 -1.7565614 -0.48217188 0.72123064 -390.38662 0 878800 -390.38662 -390.38662 -0.24960613 -0.46595108 -0.33843183 0.05556451 -390.38662 0 878900 -390.38662 -390.38662 -0.018967764 0.017170836 -0.02918661 -0.044887518 -390.38662 0 879000 -390.38662 -390.38662 0.029301544 -0.24777132 0.14952327 0.18615268 -390.38662 0 879013 -390.38662 -390.38662 0.033620156 0.0081367823 0.072881289 0.019842395 -390.38662 0 Loop time of 0.513246 on 1 procs for 577 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380935583 -390.386621818 -390.386621818 Force two-norm initial, final = 0.803524 9.79807e-05 Force max component initial, final = 0.740861 8.78979e-05 Final line search alpha, max atom move = 1 8.78979e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40088 | 0.40088 | 0.40088 | 0.0 | 78.11 Neigh | 0.049014 | 0.049014 | 0.049014 | 0.0 | 9.55 Comm | 0.017035 | 0.017035 | 0.017035 | 0.0 | 3.32 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.12 Other | | 0.04557 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879013 -390.41787 -390.41787 -307.762 -141.43756 -107.82855 -674.0199 -390.41787 0 879100 -390.42395 -390.42395 -10.692093 -12.5639 -7.9125428 -11.599836 -390.42395 0 879200 -390.42418 -390.42418 1.1846875 1.9985495 0.88366863 0.67184454 -390.42418 0 879300 -390.4242 -390.4242 -2.7733078 -2.9564102 -4.5591914 -0.80432174 -390.4242 0 879400 -390.4242 -390.4242 0.77451239 1.5633008 0.083990384 0.67624595 -390.4242 0 879500 -390.4242 -390.4242 -0.44795025 0.14015912 -0.47830782 -1.005702 -390.4242 0 879600 -390.4242 -390.4242 -0.043098188 -0.34262289 -0.043020273 0.2563486 -390.4242 0 879700 -390.4242 -390.4242 0.044994347 0.19080509 0.032629266 -0.088451316 -390.4242 0 879800 -390.4242 -390.4242 -0.027442162 -0.041927775 -0.025898674 -0.014500035 -390.4242 0 879893 -390.4242 -390.4242 0.0021194782 0.010525473 -0.0079810678 0.0038140296 -390.4242 0 Loop time of 0.575241 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.417869119 -390.424202189 -390.424202189 Force two-norm initial, final = 0.862959 1.74686e-05 Force max component initial, final = 0.812991 1.26868e-05 Final line search alpha, max atom move = 1 1.26868e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44797 | 0.44797 | 0.44797 | 0.0 | 77.88 Neigh | 0.050603 | 0.050603 | 0.050603 | 0.0 | 8.80 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 3.62 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.13 Other | | 0.05494 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879893 -390.46089 -390.46089 -298.791 -120.00914 -87.290262 -689.0736 -390.46089 0 879900 -390.46498 -390.46498 34.418664 73.116649 77.973155 -47.833814 -390.46498 0 880000 -390.46748 -390.46748 -11.968014 -20.565466 -1.6227406 -13.715835 -390.46748 0 880100 -390.46754 -390.46754 -0.63653338 -4.7747785 3.8720396 -1.0068613 -390.46754 0 880200 -390.46755 -390.46755 -0.72496691 -1.0635924 -0.54270452 -0.56860379 -390.46755 0 880300 -390.46755 -390.46755 0.28239586 0.1868517 0.35425679 0.30607909 -390.46755 0 880400 -390.46755 -390.46755 0.072004089 0.052266633 0.12113169 0.042613944 -390.46755 0 880500 -390.46755 -390.46755 -0.15328514 -0.17934082 -0.13901899 -0.14149562 -390.46755 0 880600 -390.46755 -390.46755 -0.0079929032 -0.0082334895 -0.0085858304 -0.0071593897 -390.46755 0 880700 -390.46755 -390.46755 0.003826675 0.004045295 0.0046468977 0.0027878322 -390.46755 0 880800 -390.46755 -390.46755 8.9818409e-06 5.7265827e-05 1.6978505e-05 -4.729881e-05 -390.46755 0 880900 -390.46755 -390.46755 1.7449268e-07 -1.5679697e-07 2.7647967e-07 4.0379535e-07 -390.46755 0 Loop time of 0.691053 on 1 procs for 1007 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460890917 -390.46754777 -390.46754777 Force two-norm initial, final = 0.873376 1.48031e-09 Force max component initial, final = 0.830727 4.86977e-10 Final line search alpha, max atom move = 1 4.86977e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55107 | 0.55107 | 0.55107 | 0.0 | 79.74 Neigh | 0.04618 | 0.04618 | 0.04618 | 0.0 | 6.68 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 3.54 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.13 Other | | 0.06827 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880900 -390.50625 -390.50625 -307.13757 -159.71244 -108.281 -653.41926 -390.50625 0 881000 -390.51214 -390.51214 -27.241501 -20.837208 -31.489612 -29.397683 -390.51214 0 881100 -390.51221 -390.51221 0.65822772 0.17659454 1.672245 0.12584359 -390.51221 0 881200 -390.51221 -390.51221 0.40864945 0.4105275 0.43446546 0.38095538 -390.51221 0 881300 -390.51221 -390.51221 0.2129484 -0.23503443 0.53826876 0.33561088 -390.51221 0 881400 -390.51221 -390.51221 0.16162148 0.094483826 -0.0087364217 0.39911703 -390.51221 0 881500 -390.51221 -390.51221 -0.11362223 -0.13009726 -0.10320791 -0.1075615 -390.51221 0 881600 -390.51221 -390.51221 -0.012565175 -0.014683362 -0.013393693 -0.0096184716 -390.51221 0 881700 -390.51221 -390.51221 0.018347744 0.016692567 0.0141363 0.024214366 -390.51221 0 881800 -390.51221 -390.51221 1.1256086e-05 2.1013643e-06 2.2300087e-05 9.3668056e-06 -390.51221 0 881897 -390.51221 -390.51221 -1.8295202e-06 -1.8929651e-06 -1.9227031e-06 -1.6728923e-06 -390.51221 0 Loop time of 0.818155 on 1 procs for 997 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50625148 -390.512210412 -390.512210412 Force two-norm initial, final = 0.84505 4.14545e-09 Force max component initial, final = 0.78732 2.31542e-09 Final line search alpha, max atom move = 1 2.31542e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64914 | 0.64914 | 0.64914 | 0.0 | 79.34 Neigh | 0.055272 | 0.055272 | 0.055272 | 0.0 | 6.76 Comm | 0.025176 | 0.025176 | 0.025176 | 0.0 | 3.08 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.11 Other | | 0.08745 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881897 -390.54949 -390.54949 -269.41082 -156.73036 -95.699877 -555.80221 -390.54949 0 881900 -390.54983 -390.54983 -293.05429 -284.40835 -280.85479 -313.89972 -390.54983 0 882000 -390.55374 -390.55374 -34.572693 -32.353742 -28.916556 -42.44778 -390.55374 0 882100 -390.55381 -390.55381 -0.89842688 -1.1628451 -1.2423876 -0.29004791 -390.55381 0 882200 -390.55382 -390.55382 -2.2945923 -0.052251367 -5.3437858 -1.4877399 -390.55382 0 882300 -390.55382 -390.55382 0.061426509 0.11658107 -0.010447842 0.078146302 -390.55382 0 882400 -390.55382 -390.55382 -0.013446045 -0.00046980559 -0.021784604 -0.018083726 -390.55382 0 882500 -390.55382 -390.55382 0.0074577862 0.010434017 0.0096251155 0.0023142256 -390.55382 0 882559 -390.55382 -390.55382 -0.023363863 -0.019602611 -0.022767268 -0.02772171 -390.55382 0 Loop time of 0.491525 on 1 procs for 662 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549494212 -390.55381637 -390.55381637 Force two-norm initial, final = 0.726488 4.95341e-05 Force max component initial, final = 0.669367 3.3393e-05 Final line search alpha, max atom move = 1 3.3393e-05 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36457 | 0.36457 | 0.36457 | 0.0 | 74.17 Neigh | 0.060829 | 0.060829 | 0.060829 | 0.0 | 12.38 Comm | 0.018924 | 0.018924 | 0.018924 | 0.0 | 3.85 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.12 Other | | 0.04645 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 178 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882559 -390.58261 -390.58261 -185.1965 -122.3326 -50.923636 -382.33327 -390.58261 0 882600 -390.58454 -390.58454 -32.58866 -52.411656 -12.84148 -32.512845 -390.58454 0 882700 -390.5847 -390.5847 -3.646758 -1.5557109 -4.7618195 -4.6227435 -390.5847 0 882800 -390.5847 -390.5847 -2.0782076 -2.8099133 -3.5254358 0.10072633 -390.5847 0 882900 -390.5847 -390.5847 0.19096813 0.12885419 0.32223913 0.12181107 -390.5847 0 883000 -390.5847 -390.5847 -0.016713883 -0.059596155 0.028904001 -0.019449495 -390.5847 0 883100 -390.5847 -390.5847 0.011860189 0.0091318121 0.021542088 0.0049066652 -390.5847 0 883200 -390.5847 -390.5847 0.0042763846 0.0068587927 -0.00089373781 0.0068640989 -390.5847 0 883300 -390.5847 -390.5847 -1.5969054e-07 -1.1176553e-05 -3.7723085e-05 4.8420566e-05 -390.5847 0 883400 -390.5847 -390.5847 -2.5768591e-06 -3.1679761e-06 -2.4227838e-06 -2.1398175e-06 -390.5847 0 883500 -390.5847 -390.5847 -4.0583097e-08 -2.4826982e-08 -8.7349143e-08 -9.5731672e-09 -390.5847 0 883549 -390.5847 -390.5847 2.1951799e-09 1.6955029e-09 1.2450119e-09 3.6450248e-09 -390.5847 0 Loop time of 0.707805 on 1 procs for 990 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.582609626 -390.584704408 -390.584704408 Force two-norm initial, final = 0.50253 8.869e-12 Force max component initial, final = 0.460271 4.38868e-12 Final line search alpha, max atom move = 1 4.38868e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56646 | 0.56646 | 0.56646 | 0.0 | 80.03 Neigh | 0.038218 | 0.038218 | 0.038218 | 0.0 | 5.40 Comm | 0.029322 | 0.029322 | 0.029322 | 0.0 | 4.14 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.15 Other | | 0.07259 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883549 -390.59898 -390.59898 -98.928245 -100.5954 -12.8233 -183.36603 -390.59898 0 883600 -390.59941 -390.59941 5.0167578 15.056027 -14.885457 14.879704 -390.59941 0 883700 -390.59944 -390.59944 -7.1102466 -8.3162107 -8.4903091 -4.52422 -390.59944 0 883800 -390.59944 -390.59944 -0.08252548 -0.060521148 -0.17770296 -0.0093523294 -390.59944 0 883900 -390.59944 -390.59944 0.78365481 0.15569346 0.1763651 2.0189059 -390.59944 0 884000 -390.59944 -390.59944 -0.057683706 -0.04896484 -0.082164284 -0.041921994 -390.59944 0 884100 -390.59944 -390.59944 0.042875719 0.040636924 0.041703038 0.046287196 -390.59944 0 884200 -390.59944 -390.59944 -0.00052806548 -0.00050655173 -0.00063236764 -0.00044527708 -390.59944 0 884300 -390.59944 -390.59944 -2.9418698e-05 -3.3709733e-05 -2.6961403e-05 -2.7584958e-05 -390.59944 0 884400 -390.59944 -390.59944 -7.7850565e-09 -1.563213e-08 -1.0993934e-08 3.2708946e-09 -390.59944 0 884444 -390.59944 -390.59944 -2.4170031e-09 -3.5377816e-10 -4.6837007e-09 -2.2135303e-09 -390.59944 0 Loop time of 0.712583 on 1 procs for 895 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.598982371 -390.599442021 -390.599442021 Force two-norm initial, final = 0.258697 9.18829e-12 Force max component initial, final = 0.220685 5.63558e-12 Final line search alpha, max atom move = 1 5.63558e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58285 | 0.58285 | 0.58285 | 0.0 | 81.79 Neigh | 0.033534 | 0.033534 | 0.033534 | 0.0 | 4.71 Comm | 0.023456 | 0.023456 | 0.023456 | 0.0 | 3.29 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.13 Other | | 0.07165 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884444 -390.597 -390.597 -10.339161 -71.499436 19.603341 20.878611 -390.597 0 884500 -390.59702 -390.59702 -4.720674 -5.4795814 -5.4565757 -3.2258648 -390.59702 0 884600 -390.59702 -390.59702 -0.14021166 -0.19672303 -0.15852557 -0.065386388 -390.59702 0 884700 -390.59702 -390.59702 -0.0059323625 -0.013308271 0.020713022 -0.025201839 -390.59702 0 884800 -390.59702 -390.59702 -4.5272223e-05 2.8757179e-05 -6.7998992e-05 -9.6574856e-05 -390.59702 0 884807 -390.59702 -390.59702 0.0033653779 0.0049993938 0.0036050658 0.0014916742 -390.59702 0 Loop time of 0.372718 on 1 procs for 363 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.597004622 -390.597022448 -390.597022448 Force two-norm initial, final = 0.0933263 7.66798e-06 Force max component initial, final = 0.0860374 6.0166e-06 Final line search alpha, max atom move = 1 6.0166e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31797 | 0.31797 | 0.31797 | 0.0 | 85.31 Neigh | 0.0026469 | 0.0026469 | 0.0026469 | 0.0 | 0.71 Comm | 0.0090866 | 0.0090866 | 0.0090866 | 0.0 | 2.44 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.11 Other | | 0.04255 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884807 -390.58004 -390.58004 65.799979 -37.074987 45.196629 189.27829 -390.58004 0 884900 -390.58058 -390.58058 1.0695032 0.9131168 1.854553 0.44083969 -390.58058 0 885000 -390.58059 -390.58059 0.2531055 0.18098072 0.42789562 0.15044017 -390.58059 0 885100 -390.58059 -390.58059 0.0013185159 -0.067794798 -0.036024359 0.1077747 -390.58059 0 885200 -390.58059 -390.58059 -0.0043675236 0.009643858 -0.039948867 0.017202438 -390.58059 0 885300 -390.58059 -390.58059 0.0045737702 0.10046206 -0.034269645 -0.052471103 -390.58059 0 885400 -390.58059 -390.58059 -0.0017946654 0.00060009254 -0.00549886 -0.00048522873 -390.58059 0 885500 -390.58059 -390.58059 -4.086777e-05 -1.620884e-05 7.4460974e-05 -0.00018085544 -390.58059 0 885556 -390.58059 -390.58059 6.8902393e-06 -3.6442547e-06 4.1402805e-05 -1.7087833e-05 -390.58059 0 Loop time of 0.56617 on 1 procs for 749 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.580042004 -390.58059312 -390.58059312 Force two-norm initial, final = 0.247655 7.07201e-08 Force max component initial, final = 0.227763 4.98261e-08 Final line search alpha, max atom move = 1 4.98261e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45432 | 0.45432 | 0.45432 | 0.0 | 80.24 Neigh | 0.02039 | 0.02039 | 0.02039 | 0.0 | 3.60 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 3.31 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.13 Other | | 0.0718 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885556 -390.55422 -390.55422 127.68082 8.8956219 57.733813 316.41303 -390.55422 0 885600 -390.55545 -390.55545 4.6404167 7.2552699 3.0867688 3.5792114 -390.55545 0 885700 -390.55549 -390.55549 2.3873026 4.2059447 3.190656 -0.23469276 -390.55549 0 885800 -390.55549 -390.55549 -0.072525747 -0.044588091 0.11017011 -0.28315926 -390.55549 0 885900 -390.55549 -390.55549 0.10857352 -0.025130507 0.18549977 0.16535131 -390.55549 0 886000 -390.55549 -390.55549 0.1263308 0.07909453 0.26702475 0.03287313 -390.55549 0 886100 -390.55549 -390.55549 0.052284174 0.0070702326 0.063226338 0.086555953 -390.55549 0 886105 -390.55549 -390.55549 -0.043363214 -0.028474365 -0.083222749 -0.018392527 -390.55549 0 Loop time of 0.632115 on 1 procs for 549 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.55422154 -390.555491068 -390.555491068 Force two-norm initial, final = 0.401968 0.000119218 Force max component initial, final = 0.380794 0.000100176 Final line search alpha, max atom move = 1 0.000100176 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53724 | 0.53724 | 0.53724 | 0.0 | 84.99 Neigh | 0.03655 | 0.03655 | 0.03655 | 0.0 | 5.78 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.29 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.10 Other | | 0.04311 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886105 -390.52522 -390.52522 169.21598 58.955271 67.43834 381.25432 -390.52522 0 886200 -390.52718 -390.52718 -15.361243 -12.239473 -21.542613 -12.301644 -390.52718 0 886300 -390.5272 -390.5272 -3.0608961 -5.3888031 -1.8988407 -1.8950444 -390.5272 0 886400 -390.5272 -390.5272 -0.36739054 -0.52174507 -0.91315405 0.33272749 -390.5272 0 886500 -390.5272 -390.5272 -0.60777955 -0.63898856 -0.83631326 -0.34803683 -390.5272 0 886600 -390.5272 -390.5272 0.75420555 1.1329092 1.1309948 -0.001287296 -390.5272 0 886700 -390.5272 -390.5272 -0.0071852983 -0.1050944 0.029163759 0.054374746 -390.5272 0 886800 -390.5272 -390.5272 0.0014742839 -0.0079993747 0.033588951 -0.021166725 -390.5272 0 886900 -390.5272 -390.5272 0.00779833 0.013516934 -0.0053705474 0.015248603 -390.5272 0 887000 -390.5272 -390.5272 0.0088170684 0.010086311 0.010330559 0.0060343346 -390.5272 0 887100 -390.5272 -390.5272 0.0080499573 -0.004304028 0.017744934 0.010708966 -390.5272 0 887178 -390.5272 -390.5272 0.002177338 0.017898685 -0.001611098 -0.0097555731 -390.5272 0 Loop time of 0.771329 on 1 procs for 1073 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525216548 -390.527204646 -390.527204646 Force two-norm initial, final = 0.487775 2.58177e-05 Force max component initial, final = 0.458884 2.15496e-05 Final line search alpha, max atom move = 1 2.15496e-05 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62382 | 0.62382 | 0.62382 | 0.0 | 80.88 Neigh | 0.037713 | 0.037713 | 0.037713 | 0.0 | 4.89 Comm | 0.027434 | 0.027434 | 0.027434 | 0.0 | 3.56 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.15 Other | | 0.08107 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887178 -390.49831 -390.49831 197.56521 120.41118 68.762788 403.52165 -390.49831 0 887200 -390.49985 -390.49985 -37.651976 -50.330021 -52.794902 -9.8310047 -390.49985 0 887300 -390.5002 -390.5002 1.45257 0.6782887 1.635132 2.0442892 -390.5002 0 887400 -390.50021 -390.50021 0.13335251 0.12843511 0.44652429 -0.17490188 -390.50021 0 887500 -390.50021 -390.50021 0.13036641 0.12176552 0.14312288 0.12621082 -390.50021 0 887600 -390.50021 -390.50021 0.064563491 0.060328473 0.064416388 0.068945612 -390.50021 0 887700 -390.50021 -390.50021 0.085910523 0.037885584 0.036238131 0.18360785 -390.50021 0 887800 -390.50021 -390.50021 -0.09403037 -0.089637028 -0.077879817 -0.11457427 -390.50021 0 887900 -390.50021 -390.50021 0.00034673177 0.00061318925 0.0015997567 -0.0011727506 -390.50021 0 888000 -390.50021 -390.50021 0.0001882002 -0.00018796724 -0.0036508333 0.0044034012 -390.50021 0 888100 -390.50021 -390.50021 -0.00020664871 -0.0024616567 0.00096376092 0.00087794968 -390.50021 0 888200 -390.50021 -390.50021 -0.00040267929 0.0018216005 -0.0041679788 0.0011383404 -390.50021 0 888300 -390.50021 -390.50021 -0.00011752692 -0.00016289973 -6.7492087e-05 -0.00012218894 -390.50021 0 888400 -390.50021 -390.50021 -1.4917434e-05 -9.8035705e-06 -1.6541739e-05 -1.8406994e-05 -390.50021 0 888406 -390.50021 -390.50021 -1.3300642e-06 1.5328647e-06 -3.7165157e-06 -1.8065415e-06 -390.50021 0 Loop time of 0.919546 on 1 procs for 1228 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498314061 -390.500211986 -390.500211986 Force two-norm initial, final = 0.529285 1.05801e-08 Force max component initial, final = 0.48582 4.47648e-09 Final line search alpha, max atom move = 1 4.47648e-09 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7277 | 0.7277 | 0.7277 | 0.0 | 79.14 Neigh | 0.060459 | 0.060459 | 0.060459 | 0.0 | 6.57 Comm | 0.031645 | 0.031645 | 0.031645 | 0.0 | 3.44 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.03 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.14 Other | | 0.09822 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888406 -390.47627 -390.47627 205.7446 186.54422 60.422631 370.26696 -390.47627 0 888500 -390.478 -390.478 -9.3312871 -5.7403038 -12.092907 -10.160651 -390.478 0 888600 -390.47803 -390.47803 -0.93236317 -0.74272511 -1.1083659 -0.94599855 -390.47803 0 888700 -390.47804 -390.47804 1.467677 0.86552142 1.6291676 1.9083418 -390.47804 0 888800 -390.47804 -390.47804 -0.023808796 0.19413879 0.38484173 -0.65040691 -390.47804 0 888900 -390.47804 -390.47804 -0.047984686 -0.021928937 -0.096183495 -0.025841625 -390.47804 0 889000 -390.47804 -390.47804 0.0029541015 0.029655907 0.0062992382 -0.027092841 -390.47804 0 889100 -390.47804 -390.47804 -0.022675504 -0.017776842 -0.028145488 -0.022104181 -390.47804 0 889200 -390.47804 -390.47804 0.0041287822 -0.006952823 0.0075102523 0.011828917 -390.47804 0 889300 -390.47804 -390.47804 0.0053086782 0.0046872721 0.0039896553 0.0072491073 -390.47804 0 889400 -390.47804 -390.47804 -0.00025339617 -0.00027794371 -0.00028569106 -0.00019655375 -390.47804 0 889500 -390.47804 -390.47804 -1.3033495e-09 -1.9191932e-08 1.2214445e-07 -1.0686257e-07 -390.47804 0 889600 -390.47804 -390.47804 -5.6680191e-09 2.7671401e-08 -3.7754664e-08 -6.9207943e-09 -390.47804 0 889657 -390.47804 -390.47804 3.200184e-09 3.5906514e-09 2.8574106e-09 3.15249e-09 -390.47804 0 Loop time of 0.899558 on 1 procs for 1251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476273556 -390.478035679 -390.478035679 Force two-norm initial, final = 0.517545 9.35485e-12 Force max component initial, final = 0.445904 4.32461e-12 Final line search alpha, max atom move = 1 4.32461e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72925 | 0.72925 | 0.72925 | 0.0 | 81.07 Neigh | 0.042114 | 0.042114 | 0.042114 | 0.0 | 4.68 Comm | 0.031188 | 0.031188 | 0.031188 | 0.0 | 3.47 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.03 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.14 Other | | 0.09548 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889657 -390.46164 -390.46164 188.29082 202.93972 45.127937 316.8048 -390.46164 0 889700 -390.46283 -390.46283 -16.515229 -9.0232741 -4.0137849 -36.508628 -390.46283 0 889800 -390.46292 -390.46292 3.2678882 -1.5297034 14.121731 -2.7883632 -390.46292 0 889900 -390.46295 -390.46295 2.6879759 0.95876476 6.4415695 0.66359354 -390.46295 0 890000 -390.46296 -390.46296 1.6774062 1.8905435 0.66394373 2.4777312 -390.46296 0 890100 -390.46296 -390.46296 -0.33728973 -0.46541792 -0.68996005 0.14350878 -390.46296 0 890200 -390.46296 -390.46296 0.053353822 0.015053502 0.0014547589 0.14355321 -390.46296 0 890300 -390.46296 -390.46296 0.076943174 0.140048 0.1395405 -0.048758976 -390.46296 0 890400 -390.46296 -390.46296 0.0079932579 0.014364396 0.0001525676 0.0094628099 -390.46296 0 890455 -390.46296 -390.46296 0.028192463 0.027454523 0.030168212 0.026954654 -390.46296 0 Loop time of 0.660344 on 1 procs for 798 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461643234 -390.462956453 -390.462956453 Force two-norm initial, final = 0.465969 6.68228e-05 Force max component initial, final = 0.381637 3.63598e-05 Final line search alpha, max atom move = 1 3.63598e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49959 | 0.49959 | 0.49959 | 0.0 | 75.66 Neigh | 0.068641 | 0.068641 | 0.068641 | 0.0 | 10.39 Comm | 0.024601 | 0.024601 | 0.024601 | 0.0 | 3.73 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.14 Other | | 0.06646 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 180 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890455 -390.45195 -390.45195 140.6603 147.85275 25.265467 248.86269 -390.45195 0 890500 -390.45257 -390.45257 -10.802104 -24.601447 -1.5924665 -6.2123973 -390.45257 0 890600 -390.45269 -390.45269 1.613391 3.4572548 -4.3648528 5.7477711 -390.45269 0 890700 -390.45272 -390.45272 1.5999513 2.0621502 0.56867673 2.169027 -390.45272 0 890800 -390.45272 -390.45272 -0.82636996 -0.93669907 -0.59147557 -0.95093524 -390.45272 0 890900 -390.45272 -390.45272 -0.77074855 0.47261374 -2.0694545 -0.71540485 -390.45272 0 891000 -390.45272 -390.45272 -0.114339 -0.30517674 0.0085009995 -0.046341258 -390.45272 0 891024 -390.45272 -390.45272 -0.031560833 -0.027797022 -0.034286183 -0.032599294 -390.45272 0 Loop time of 0.586186 on 1 procs for 569 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451954787 -390.452723894 -390.452723894 Force two-norm initial, final = 0.356566 9.19294e-05 Force max component initial, final = 0.299882 4.1331e-05 Final line search alpha, max atom move = 1 4.1331e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44209 | 0.44209 | 0.44209 | 0.0 | 75.42 Neigh | 0.057238 | 0.057238 | 0.057238 | 0.0 | 9.76 Comm | 0.034697 | 0.034697 | 0.034697 | 0.0 | 5.92 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.05129 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891024 -390.44609 -390.44609 77.991071 68.128186 8.4977615 157.34726 -390.44609 0 891100 -390.44635 -390.44635 6.5502817 3.3516979 13.078711 3.2204362 -390.44635 0 891200 -390.44637 -390.44637 3.0040467 4.2152668 1.5107553 3.2861181 -390.44637 0 891300 -390.44637 -390.44637 -1.957737 -3.4301244 1.0725218 -3.5156082 -390.44637 0 891400 -390.44638 -390.44638 0.3692794 3.6632685 -0.061664344 -2.4937659 -390.44638 0 891500 -390.44638 -390.44638 -1.2511261 -0.39137788 -3.6213923 0.25939178 -390.44638 0 891600 -390.44638 -390.44638 -0.016037841 0.32100131 -0.42553625 0.056421426 -390.44638 0 891700 -390.44638 -390.44638 -0.052881905 0.16762398 -0.18185722 -0.14441247 -390.44638 0 891800 -390.44638 -390.44638 -0.06556817 0.073708636 -0.15462883 -0.11578432 -390.44638 0 891900 -390.44638 -390.44638 -0.047558062 -0.052569244 -0.055346665 -0.034758275 -390.44638 0 892000 -390.44638 -390.44638 -0.018859603 -0.0046720801 -0.006455507 -0.045451222 -390.44638 0 892100 -390.44638 -390.44638 0.011212392 0.0097924899 0.016745912 0.007098774 -390.44638 0 892200 -390.44638 -390.44638 0.001740692 -0.0010350455 0.0031721245 0.0030849971 -390.44638 0 892286 -390.44638 -390.44638 0.003743887 0.006946883 0.005950946 -0.001666168 -390.44638 0 Loop time of 1.01352 on 1 procs for 1262 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44608906 -390.446377909 -390.446377909 Force two-norm initial, final = 0.209744 1.59577e-05 Force max component initial, final = 0.189654 8.37436e-06 Final line search alpha, max atom move = 1 8.37436e-06 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82425 | 0.82425 | 0.82425 | 0.0 | 81.33 Neigh | 0.051268 | 0.051268 | 0.051268 | 0.0 | 5.06 Comm | 0.033951 | 0.033951 | 0.033951 | 0.0 | 3.35 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.13 Other | | 0.1025 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892286 -390.44034 -390.44034 35.912847 8.3626361 0.072754535 99.30315 -390.44034 0 892300 -390.44036 -390.44036 14.422418 24.517013 -5.6320703 24.382312 -390.44036 0 892400 -390.44039 -390.44039 -6.4160618 -2.1375388 -15.746819 -1.3638273 -390.44039 0 892500 -390.4404 -390.4404 -4.4982022 0.7895986 -17.375581 3.0913757 -390.4404 0 892600 -390.4404 -390.4404 0.16443731 0.22233438 0.16436442 0.10661312 -390.4404 0 892700 -390.4404 -390.4404 0.027959459 -0.20067379 -0.034549453 0.31910162 -390.4404 0 892800 -390.4404 -390.4404 0.034894676 0.14561895 0.0096149482 -0.05054987 -390.4404 0 892900 -390.4404 -390.4404 -0.019987446 -0.087310477 0.069756465 -0.042408324 -390.4404 0 892938 -390.4404 -390.4404 0.0096973414 0.014490331 0.014396179 0.00020551493 -390.4404 0 Loop time of 0.468807 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.440338579 -390.440402441 -390.440402441 Force two-norm initial, final = 0.120836 2.63163e-05 Force max component initial, final = 0.119708 1.747e-05 Final line search alpha, max atom move = 1 1.747e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37473 | 0.37473 | 0.37473 | 0.0 | 79.93 Neigh | 0.027018 | 0.027018 | 0.027018 | 0.0 | 5.76 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 3.56 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.14 Other | | 0.04959 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892938 -390.43462 -390.43462 21.279095 -9.6055139 1.8544843 71.588314 -390.43462 0 893000 -390.43467 -390.43467 -2.1990337 -3.7551756 0.45295076 -3.2948763 -390.43467 0 893100 -390.43468 -390.43468 0.2248921 1.9321535 -3.0100628 1.7525856 -390.43468 0 893200 -390.43469 -390.43469 1.3492683 1.4407741 1.7728776 0.83415326 -390.43469 0 893300 -390.43469 -390.43469 0.62685828 0.71309755 0.50632422 0.66115309 -390.43469 0 893400 -390.43469 -390.43469 0.030909712 0.040288065 0.059871926 -0.0074308536 -390.43469 0 893500 -390.43469 -390.43469 0.0021649266 0.0087570582 0.0020687461 -0.0043310244 -390.43469 0 893600 -390.43469 -390.43469 -0.0036371065 -0.011430143 -0.0039730516 0.0044918754 -390.43469 0 893696 -390.43469 -390.43469 0.00027707685 6.981124e-05 0.00011192593 0.00064949339 -390.43469 0 Loop time of 0.577113 on 1 procs for 758 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434620291 -390.4346865 -390.4346865 Force two-norm initial, final = 0.0883362 4.62741e-06 Force max component initial, final = 0.0863062 1.29454e-06 Final line search alpha, max atom move = 1 1.29454e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47084 | 0.47084 | 0.47084 | 0.0 | 81.59 Neigh | 0.021737 | 0.021737 | 0.021737 | 0.0 | 3.77 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 3.48 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.14 Other | | 0.06353 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893696 -390.43198 -390.43198 -42.438938 -138.54909 -7.832528 19.064808 -390.43198 0 893700 -390.432 -390.432 41.362877 21.858771 77.637546 24.592313 -390.432 0 893800 -390.43213 -390.43213 -1.3772409 -1.2208558 -1.765101 -1.145766 -390.43213 0 893900 -390.43213 -390.43213 2.5671506 2.8007104 3.8118168 1.0889245 -390.43213 0 894000 -390.43213 -390.43213 0.23381465 0.045482324 0.62491845 0.031043171 -390.43213 0 894099 -390.43213 -390.43213 -0.022410984 0.0022196035 -0.026083398 -0.043369158 -390.43213 0 Loop time of 0.313968 on 1 procs for 403 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431976532 -390.43212745 -390.43212745 Force two-norm initial, final = 0.173365 7.28886e-05 Force max component initial, final = 0.16705 5.22804e-05 Final line search alpha, max atom move = 1 5.22804e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25957 | 0.25957 | 0.25957 | 0.0 | 82.67 Neigh | 0.0076544 | 0.0076544 | 0.0076544 | 0.0 | 2.44 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 3.44 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.14 Other | | 0.03541 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894099 -390.43371 -390.43371 -39.051726 -125.79384 -5.4143647 14.053026 -390.43371 0 894100 -390.43372 -390.43372 44.641932 -5.1985578 66.7875 72.336854 -390.43372 0 894200 -390.43397 -390.43397 -3.2053957 -1.9876145 -5.0002526 -2.6283201 -390.43397 0 894300 -390.43398 -390.43398 3.5378941 2.0405597 7.779201 0.79392156 -390.43398 0 894400 -390.43398 -390.43398 -0.55420899 -0.24560527 -0.64508027 -0.77194144 -390.43398 0 894500 -390.43398 -390.43398 0.042640583 0.027091419 0.069151085 0.031679243 -390.43398 0 894600 -390.43398 -390.43398 0.087377202 0.21798326 -0.12916218 0.17331053 -390.43398 0 894700 -390.43398 -390.43398 0.02283314 0.023431993 0.030213698 0.014853729 -390.43398 0 894800 -390.43398 -390.43398 0.0066588582 0.0044706087 0.0082587309 0.007247235 -390.43398 0 894900 -390.43398 -390.43398 0.00024453027 -0.0046138902 -0.00079055223 0.0061380332 -390.43398 0 894931 -390.43398 -390.43398 0.00060600953 0.0004220128 0.00035952111 0.0010364947 -390.43398 0 Loop time of 0.608179 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.433711747 -390.433980491 -390.433980491 Force two-norm initial, final = 0.161367 2.26758e-06 Force max component initial, final = 0.151656 1.2493e-06 Final line search alpha, max atom move = 1 1.2493e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50053 | 0.50053 | 0.50053 | 0.0 | 82.30 Neigh | 0.018708 | 0.018708 | 0.018708 | 0.0 | 3.08 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 3.43 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.15 Other | | 0.06696 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894931 -390.4418 -390.4418 -111.40607 -197.25639 -28.585337 -108.37649 -390.4418 0 895000 -390.44245 -390.44245 -14.103064 -31.425503 5.7902213 -16.673911 -390.44245 0 895100 -390.44246 -390.44246 -0.92787473 -1.5014128 0.057224153 -1.3394355 -390.44246 0 895200 -390.44246 -390.44246 -0.057412251 0.82041062 -1.7341992 0.74155182 -390.44246 0 895300 -390.44246 -390.44246 0.037230874 0.031658512 0.04273528 0.037298831 -390.44246 0 895400 -390.44246 -390.44246 0.22498415 0.012430918 -0.02414002 0.68666155 -390.44246 0 895500 -390.44246 -390.44246 -0.0081400021 -0.00031931149 -0.007826573 -0.016274122 -390.44246 0 895600 -390.44246 -390.44246 0.0011635168 -0.00058396067 -0.010858162 0.014932673 -390.44246 0 895700 -390.44246 -390.44246 -0.0065773102 0.015043261 0.006441724 -0.041216916 -390.44246 0 895800 -390.44246 -390.44246 -0.00071667292 -0.00067971717 -0.00068606538 -0.00078423621 -390.44246 0 895900 -390.44246 -390.44246 3.0957291e-07 2.8331552e-06 -2.0762515e-08 -1.8836739e-06 -390.44246 0 896000 -390.44246 -390.44246 9.120689e-06 3.8709229e-06 9.2422442e-06 1.42489e-05 -390.44246 0 896100 -390.44246 -390.44246 -3.1647686e-09 -6.5806591e-08 -7.8884866e-08 1.3519715e-07 -390.44246 0 896200 -390.44246 -390.44246 -1.3800451e-08 -2.4491422e-08 -1.1053415e-08 -5.8565158e-09 -390.44246 0 896244 -390.44246 -390.44246 4.068694e-09 2.738675e-09 1.8671391e-08 -9.2039838e-09 -390.44246 0 Loop time of 0.940781 on 1 procs for 1313 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441799004 -390.442462202 -390.442462202 Force two-norm initial, final = 0.284196 2.54827e-11 Force max component initial, final = 0.23777 2.25003e-11 Final line search alpha, max atom move = 1 2.25003e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79374 | 0.79374 | 0.79374 | 0.0 | 84.37 Neigh | 0.012695 | 0.012695 | 0.012695 | 0.0 | 1.35 Comm | 0.031028 | 0.031028 | 0.031028 | 0.0 | 3.30 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.03 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.14 Other | | 0.1017 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896244 -390.455 -390.455 -114.46838 -136.08227 -34.925066 -172.3978 -390.455 0 896300 -390.45591 -390.45591 -19.347042 3.8064918 -35.391 -26.456618 -390.45591 0 896400 -390.45595 -390.45595 -2.8564235 -0.32563323 -7.7714581 -0.47217922 -390.45595 0 896500 -390.45596 -390.45596 1.7767501 2.2852679 1.275229 1.7697534 -390.45596 0 896600 -390.45596 -390.45596 -0.22923184 0.11716762 -0.23587632 -0.56898682 -390.45596 0 896654 -390.45596 -390.45596 0.039739577 0.012621267 0.034045296 0.072552169 -390.45596 0 Loop time of 0.317675 on 1 procs for 410 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.455003414 -390.455956197 -390.455956197 Force two-norm initial, final = 0.281422 0.00021102 Force max component initial, final = 0.207768 8.74354e-05 Final line search alpha, max atom move = 1 8.74354e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24582 | 0.24582 | 0.24582 | 0.0 | 77.38 Neigh | 0.026839 | 0.026839 | 0.026839 | 0.0 | 8.45 Comm | 0.011614 | 0.011614 | 0.011614 | 0.0 | 3.66 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.14 Other | | 0.03289 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896654 -390.47092 -390.47092 -77.215286 -72.122646 -24.036044 -135.48717 -390.47092 0 896700 -390.47166 -390.47166 26.959949 50.335036 30.668914 -0.12410149 -390.47166 0 896800 -390.47172 -390.47172 5.4184439 10.980088 4.9306068 0.34463645 -390.47172 0 896900 -390.47172 -390.47172 3.0118046 3.1824141 1.5207214 4.3322784 -390.47172 0 897000 -390.47172 -390.47172 0.48606064 0.25878752 0.50247281 0.69692158 -390.47172 0 897100 -390.47172 -390.47172 -0.025253821 -0.028633021 -0.03016283 -0.016965612 -390.47172 0 897200 -390.47172 -390.47172 0.08461657 0.10746592 0.12929433 0.017089459 -390.47172 0 897300 -390.47172 -390.47172 0.007603454 -0.0065197076 0.00099401577 0.028336054 -390.47172 0 897400 -390.47172 -390.47172 0.0060717097 0.0065277105 0.0041370364 0.0075503821 -390.47172 0 897500 -390.47172 -390.47172 0.00030033955 0.00037723448 0.00027548124 0.00024830295 -390.47172 0 897600 -390.47172 -390.47172 0.00013119406 0.00032465945 -0.00020696985 0.00027589259 -390.47172 0 897622 -390.47172 -390.47172 1.3736693e-05 1.0139732e-05 3.323349e-05 -2.1631422e-06 -390.47172 0 Loop time of 0.707336 on 1 procs for 968 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.470919265 -390.471719286 -390.471719286 Force two-norm initial, final = 0.203686 1.05629e-07 Force max component initial, final = 0.163247 4.00328e-08 Final line search alpha, max atom move = 1 4.00328e-08 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57121 | 0.57121 | 0.57121 | 0.0 | 80.76 Neigh | 0.032627 | 0.032627 | 0.032627 | 0.0 | 4.61 Comm | 0.024913 | 0.024913 | 0.024913 | 0.0 | 3.52 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.18 Other | | 0.07712 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897622 -390.4861 -390.4861 -37.081759 -14.896536 -17.933234 -78.415508 -390.4861 0 897700 -390.4866 -390.4866 1.7217872 3.3242276 0.82403513 1.017099 -390.4866 0 897800 -390.48661 -390.48661 7.2252976 8.7651178 6.7050733 6.2057017 -390.48661 0 897900 -390.48661 -390.48661 -0.0010831316 0.047604336 -0.017613477 -0.033240254 -390.48661 0 898000 -390.48661 -390.48661 0.25577944 0.76504304 0.14575053 -0.14345524 -390.48661 0 898100 -390.48661 -390.48661 0.015017389 0.11428945 -0.073892317 0.0046550343 -390.48661 0 898200 -390.48661 -390.48661 -0.08449436 -0.11285384 0.047415646 -0.18804489 -390.48661 0 898300 -390.48661 -390.48661 -4.9528773e-05 0.00045914208 -0.00055993697 -4.7791426e-05 -390.48661 0 898400 -390.48661 -390.48661 -0.00090202962 -0.0011456645 -0.0008149096 -0.00074551476 -390.48661 0 898500 -390.48661 -390.48661 -1.1627905e-05 -2.8500474e-05 -6.5119061e-06 1.2866477e-07 -390.48661 0 898600 -390.48661 -390.48661 -8.895854e-08 3.8330836e-09 -1.1246753e-07 -1.5824117e-07 -390.48661 0 898700 -390.48661 -390.48661 -4.6724087e-09 -7.7840589e-09 -8.228632e-09 1.9954647e-09 -390.48661 0 898788 -390.48661 -390.48661 1.7030683e-09 -4.5447756e-09 7.8463578e-09 1.8076227e-09 -390.48661 0 Loop time of 0.83945 on 1 procs for 1166 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486097156 -390.486607677 -390.486607677 Force two-norm initial, final = 0.120032 1.27383e-11 Force max component initial, final = 0.0944644 9.4511e-12 Final line search alpha, max atom move = 1 9.4511e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69459 | 0.69459 | 0.69459 | 0.0 | 82.74 Neigh | 0.019895 | 0.019895 | 0.019895 | 0.0 | 2.37 Comm | 0.028972 | 0.028972 | 0.028972 | 0.0 | 3.45 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.14 Other | | 0.09462 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898788 -390.49839 -390.49839 -68.871946 -15.93388 -11.878732 -178.80322 -390.49839 0 898800 -390.49875 -390.49875 42.666958 42.299668 152.84071 -67.139509 -390.49875 0 898900 -390.4991 -390.4991 7.2671126 1.6654779 10.043011 10.092849 -390.4991 0 899000 -390.49912 -390.49912 0.70408628 1.0575649 0.49164209 0.56305186 -390.49912 0 899100 -390.49912 -390.49912 -0.39437827 -0.32196765 0.047337226 -0.90850438 -390.49912 0 899200 -390.49912 -390.49912 -0.042380018 -0.13189216 -0.15400325 0.15875535 -390.49912 0 899300 -390.49912 -390.49912 -0.080433106 -0.28988602 -0.038599827 0.087186531 -390.49912 0 899400 -390.49912 -390.49912 0.20646197 0.2504392 0.34168942 0.027257302 -390.49912 0 899500 -390.49912 -390.49912 -0.080892258 -0.048489368 -0.06726644 -0.12692097 -390.49912 0 899600 -390.49912 -390.49912 -0.0031631743 -0.002231826 -0.005230107 -0.0020275901 -390.49912 0 899700 -390.49912 -390.49912 -0.0014108782 -0.0028878841 0.0036702083 -0.0050149588 -390.49912 0 899800 -390.49912 -390.49912 -0.00030033759 -5.9792928e-05 0.00058729714 -0.001428517 -390.49912 0 899900 -390.49912 -390.49912 1.6172789e-06 -9.0502926e-06 5.9598847e-07 1.3306141e-05 -390.49912 0 900000 -390.49912 -390.49912 -4.045114e-08 4.794544e-08 2.6971267e-07 -4.3901154e-07 -390.49912 0 900052 -390.49912 -390.49912 -1.2712523e-08 -1.6881136e-08 -8.416232e-09 -1.2840201e-08 -390.49912 0 Loop time of 0.982549 on 1 procs for 1264 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498393598 -390.499118192 -390.499118192 Force two-norm initial, final = 0.224267 3.10249e-11 Force max component initial, final = 0.215376 2.03278e-11 Final line search alpha, max atom move = 1 2.03278e-11 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81184 | 0.81184 | 0.81184 | 0.0 | 82.63 Neigh | 0.032262 | 0.032262 | 0.032262 | 0.0 | 3.28 Comm | 0.032405 | 0.032405 | 0.032405 | 0.0 | 3.30 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.03 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.14 Other | | 0.1045 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 82 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900052 -390.50638 -390.50638 2.9932774 44.931179 6.0019739 -41.953321 -390.50638 0 900100 -390.50642 -390.50642 2.0770322 -0.1030911 1.4020393 4.9321484 -390.50642 0 900200 -390.50642 -390.50642 0.23240626 -0.50074923 0.51600338 0.68196463 -390.50642 0 900300 -390.50642 -390.50642 -0.033787026 -0.0093380324 -0.061260141 -0.030762906 -390.50642 0 900400 -390.50642 -390.50642 -0.069544038 -0.1224114 0.0045491462 -0.090769862 -390.50642 0 900500 -390.50642 -390.50642 -0.0066472015 0.0092751945 -0.011538852 -0.017677947 -390.50642 0 900600 -390.50642 -390.50642 0.0021863074 0.0010245572 0.004205593 0.001328772 -390.50642 0 900700 -390.50642 -390.50642 -0.0003753997 0.0011719681 0.00073451586 -0.0030326831 -390.50642 0 900716 -390.50642 -390.50642 0.0038443201 0.0043195371 -0.00031685936 0.0075302827 -390.50642 0 Loop time of 0.50372 on 1 procs for 664 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506384141 -390.506418706 -390.506418706 Force two-norm initial, final = 0.0760317 1.13427e-05 Force max component initial, final = 0.0541091 9.06935e-06 Final line search alpha, max atom move = 1 9.06935e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41619 | 0.41619 | 0.41619 | 0.0 | 82.62 Neigh | 0.014511 | 0.014511 | 0.014511 | 0.0 | 2.88 Comm | 0.017006 | 0.017006 | 0.017006 | 0.0 | 3.38 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.15 Other | | 0.05514 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900716 -390.5035 -390.5035 17.49499 48.289982 24.056372 -19.861386 -390.5035 0 900800 -390.50356 -390.50356 -0.27017298 -0.33064581 -0.24548432 -0.2343888 -390.50356 0 900900 -390.50356 -390.50356 0.0033611654 -0.0072643543 0.0036244746 0.013723376 -390.50356 0 901000 -390.50356 -390.50356 0.0068740274 0.017950622 -0.0017357701 0.0044072303 -390.50356 0 901100 -390.50356 -390.50356 -0.0058634197 -0.011714467 -0.0041461504 -0.0017296419 -390.50356 0 901200 -390.50356 -390.50356 -0.00014301996 0.0012397871 0.00075851729 -0.0024273643 -390.50356 0 901300 -390.50356 -390.50356 -1.6331708e-05 -2.6680094e-06 -2.8274528e-05 -1.8052587e-05 -390.50356 0 901400 -390.50356 -390.50356 -5.5641106e-06 -1.4931273e-05 -1.833062e-05 1.6569562e-05 -390.50356 0 901500 -390.50356 -390.50356 -1.2534838e-08 -1.1910957e-07 2.0055542e-08 6.1449516e-08 -390.50356 0 901600 -390.50356 -390.50356 8.0842149e-10 3.2305542e-09 -1.6441476e-09 8.3885787e-10 -390.50356 0 901641 -390.50356 -390.50356 -2.9201958e-09 3.5600849e-09 -5.7520563e-09 -6.5686161e-09 -390.50356 0 Loop time of 0.662785 on 1 procs for 925 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50349511 -390.50355858 -390.50355858 Force two-norm initial, final = 0.0751893 1.15991e-11 Force max component initial, final = 0.0581537 7.91107e-12 Final line search alpha, max atom move = 1 7.91107e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55783 | 0.55783 | 0.55783 | 0.0 | 84.16 Neigh | 0.0047507 | 0.0047507 | 0.0047507 | 0.0 | 0.72 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 3.40 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.15 Other | | 0.07643 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901641 -390.48804 -390.48804 63.492342 67.136365 44.694264 78.646399 -390.48804 0 901700 -390.48872 -390.48872 -2.8980462 -2.6575239 -3.9852262 -2.0513886 -390.48872 0 901800 -390.48873 -390.48873 0.15330825 1.5379517 0.10123765 -1.1792646 -390.48873 0 901900 -390.48874 -390.48874 -0.5851192 -0.62776114 -0.48829876 -0.63929771 -390.48874 0 902000 -390.48874 -390.48874 0.0079566181 -0.01013289 0.034915482 -0.00091273768 -390.48874 0 902100 -390.48874 -390.48874 0.017234292 -0.028208021 0.085262934 -0.0053520363 -390.48874 0 902200 -390.48874 -390.48874 -0.051908148 -0.060668904 -0.13176506 0.036709517 -390.48874 0 902300 -390.48874 -390.48874 -0.0013893764 -0.0059188583 0.0068462482 -0.0050955191 -390.48874 0 902400 -390.48874 -390.48874 -0.00062278009 -0.00054178207 -0.0004471792 -0.00087937902 -390.48874 0 902474 -390.48874 -390.48874 -8.785637e-05 -0.00033310744 1.3296752e-05 5.6241578e-05 -390.48874 0 Loop time of 0.650162 on 1 procs for 833 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488042935 -390.488735264 -390.488735264 Force two-norm initial, final = 0.159849 4.10131e-07 Force max component initial, final = 0.0947136 4.01217e-07 Final line search alpha, max atom move = 1 4.01217e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52197 | 0.52197 | 0.52197 | 0.0 | 80.28 Neigh | 0.02327 | 0.02327 | 0.02327 | 0.0 | 3.58 Comm | 0.03424 | 0.03424 | 0.03424 | 0.0 | 5.27 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.14 Other | | 0.06961 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902474 -390.46308 -390.46308 127.20153 95.149072 71.190586 215.26494 -390.46308 0 902500 -390.46488 -390.46488 -73.754918 -85.963324 -84.669586 -50.631843 -390.46488 0 902600 -390.46514 -390.46514 4.5588534 2.4631191 13.272578 -2.0591368 -390.46514 0 902700 -390.46516 -390.46516 9.4627434 10.754685 4.9943093 12.639236 -390.46516 0 902800 -390.46516 -390.46516 0.41961879 0.16326767 0.71368027 0.38190843 -390.46516 0 902900 -390.46516 -390.46516 -0.84102827 -0.45245191 -0.61226052 -1.4583724 -390.46516 0 903000 -390.46516 -390.46516 0.096791994 0.12814516 0.1112142 0.051016616 -390.46516 0 903100 -390.46516 -390.46516 -0.13486617 -0.35547016 0.10099577 -0.15012412 -390.46516 0 903200 -390.46516 -390.46516 0.10495605 0.26320923 -0.091045288 0.14270421 -390.46516 0 903300 -390.46516 -390.46516 0.12076819 0.10963175 0.12910749 0.12356534 -390.46516 0 903400 -390.46516 -390.46516 -0.0020799984 -6.260062e-05 -0.0060232189 -0.00015417574 -390.46516 0 903500 -390.46516 -390.46516 -0.0017193246 -0.00078802127 -0.0024350847 -0.0019348679 -390.46516 0 903600 -390.46516 -390.46516 -1.226269e-07 -3.4943341e-06 -5.365341e-05 5.6779864e-05 -390.46516 0 903700 -390.46516 -390.46516 3.1004339e-07 6.9099031e-07 3.5670413e-07 -1.1756426e-07 -390.46516 0 903800 -390.46516 -390.46516 3.6820693e-08 4.9560515e-08 2.9294627e-08 3.1606937e-08 -390.46516 0 903856 -390.46516 -390.46516 3.578179e-10 -2.2964974e-09 -2.7689851e-09 6.1389362e-09 -390.46516 0 Loop time of 1.11605 on 1 procs for 1382 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46308246 -390.465161403 -390.465161403 Force two-norm initial, final = 0.327471 1.25195e-11 Force max component initial, final = 0.259278 7.39375e-12 Final line search alpha, max atom move = 1 7.39375e-12 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89487 | 0.89487 | 0.89487 | 0.0 | 80.18 Neigh | 0.061356 | 0.061356 | 0.061356 | 0.0 | 5.50 Comm | 0.051867 | 0.051867 | 0.051867 | 0.0 | 4.65 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.12 Other | | 0.1063 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903856 -390.43418 -390.43418 204.51273 131.8566 107.51043 374.17115 -390.43418 0 903900 -390.43759 -390.43759 -23.074027 -27.383089 -21.270114 -20.568879 -390.43759 0 904000 -390.43798 -390.43798 -13.413747 -28.652355 -10.889054 -0.69983215 -390.43798 0 904100 -390.43801 -390.43801 1.2713199 3.0719123 1.3219102 -0.57986272 -390.43801 0 904200 -390.43802 -390.43802 0.4258359 1.4135944 -1.1938847 1.057798 -390.43802 0 904300 -390.43802 -390.43802 -0.76091173 -1.5333887 -0.391357 -0.3579895 -390.43802 0 904400 -390.43802 -390.43802 0.067398461 0.36775502 -0.11877971 -0.046779922 -390.43802 0 904500 -390.43802 -390.43802 0.059883319 0.063209008 0.043978924 0.072462026 -390.43802 0 904600 -390.43802 -390.43802 -0.0042465989 0.11680792 -0.061879863 -0.067667854 -390.43802 0 904696 -390.43802 -390.43802 0.0081430813 0.00037220391 0.013492248 0.010564792 -390.43802 0 Loop time of 0.661558 on 1 procs for 840 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434177432 -390.438017121 -390.438017121 Force two-norm initial, final = 0.528205 3.48596e-05 Force max component initial, final = 0.450816 1.62625e-05 Final line search alpha, max atom move = 1 1.62625e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49488 | 0.49488 | 0.49488 | 0.0 | 74.81 Neigh | 0.072913 | 0.072913 | 0.072913 | 0.0 | 11.02 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 3.82 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.14 Other | | 0.06743 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904696 -390.40553 -390.40553 193.84395 72.251012 80.272875 429.00796 -390.40553 0 904700 -390.4058 -390.4058 344.7862 172.72496 359.21993 502.41372 -390.4058 0 904800 -390.4099 -390.4099 12.68959 31.103348 8.5768552 -1.6114347 -390.4099 0 904900 -390.41007 -390.41007 2.6594795 6.243875 2.3346823 -0.60011882 -390.41007 0 905000 -390.41008 -390.41008 -0.92541774 -2.1266027 -0.46829247 -0.18135803 -390.41008 0 905100 -390.41009 -390.41009 -4.2745018 -1.9017247 -3.8384544 -7.0833263 -390.41009 0 905200 -390.41009 -390.41009 1.126475 2.0390093 0.97094576 0.36946988 -390.41009 0 905300 -390.41009 -390.41009 -0.66906774 -0.33694416 -0.049362069 -1.620897 -390.41009 0 905400 -390.41009 -390.41009 -0.0055193179 -0.04332119 0.11807256 -0.091309327 -390.41009 0 905500 -390.41009 -390.41009 0.04403051 -0.024363712 0.0015788088 0.15487643 -390.41009 0 905600 -390.41009 -390.41009 0.025383973 0.077033578 -0.022655485 0.021773825 -390.41009 0 905700 -390.41009 -390.41009 0.20255778 0.2611012 0.15658436 0.18998778 -390.41009 0 905800 -390.41009 -390.41009 0.0003286206 -0.0013040274 -0.0059029992 0.0081928883 -390.41009 0 905900 -390.41009 -390.41009 -0.0030371053 -0.0039842812 -0.0026863944 -0.0024406402 -390.41009 0 906000 -390.41009 -390.41009 -6.9243142e-06 -7.9681535e-06 5.9239467e-06 -1.8728736e-05 -390.41009 0 906100 -390.41009 -390.41009 1.8243423e-06 4.9092351e-07 -1.6899178e-06 6.6720211e-06 -390.41009 0 906118 -390.41009 -390.41009 -2.6986666e-06 -2.9652775e-06 -2.4928081e-06 -2.6379142e-06 -390.41009 0 Loop time of 1.10046 on 1 procs for 1422 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405527025 -390.410087543 -390.410087543 Force two-norm initial, final = 0.566272 7.49841e-09 Force max component initial, final = 0.517105 3.57661e-09 Final line search alpha, max atom move = 1 3.57661e-09 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84292 | 0.84292 | 0.84292 | 0.0 | 76.60 Neigh | 0.10487 | 0.10487 | 0.10487 | 0.0 | 9.53 Comm | 0.039492 | 0.039492 | 0.039492 | 0.0 | 3.59 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.03 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.13 Other | | 0.1114 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 248 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906118 -390.37971 -390.37971 209.22619 99.694806 98.444768 429.53898 -390.37971 0 906200 -390.38325 -390.38325 21.563402 26.608598 27.556454 10.525154 -390.38325 0 906300 -390.38343 -390.38343 2.2277804 -2.194274 -1.7515901 10.629205 -390.38343 0 906400 -390.38346 -390.38346 0.34678046 1.6601995 0.54324812 -1.1631063 -390.38346 0 906500 -390.38346 -390.38346 3.4402502 5.7888083 3.2692392 1.262703 -390.38346 0 906600 -390.38346 -390.38346 -0.093643566 -0.55607094 -0.33382026 0.6089605 -390.38346 0 906700 -390.38346 -390.38346 0.12017032 0.15814911 0.33648436 -0.13412252 -390.38346 0 906800 -390.38346 -390.38346 -0.37178 -0.48150975 -0.54696282 -0.086867424 -390.38346 0 906900 -390.38346 -390.38346 -0.050303258 -0.033438876 -0.0084921795 -0.10897872 -390.38346 0 907000 -390.38346 -390.38346 0.013563266 0.0097863599 0.12991764 -0.099014203 -390.38346 0 907100 -390.38346 -390.38346 0.0012406674 0.0066386255 0.013588345 -0.016504969 -390.38346 0 907200 -390.38346 -390.38346 -0.00015062133 0.00037894627 0.0041823028 -0.005013113 -390.38346 0 907300 -390.38346 -390.38346 -8.3596245e-05 -0.00017347027 -7.4499479e-05 -2.8189815e-06 -390.38346 0 907400 -390.38346 -390.38346 -2.9104389e-06 -4.8908598e-07 -1.4994313e-07 -8.0922876e-06 -390.38346 0 907500 -390.38346 -390.38346 -4.8761235e-09 -6.7474922e-08 1.8216899e-08 3.4629652e-08 -390.38346 0 907600 -390.38346 -390.38346 5.1576339e-10 -4.5925424e-09 9.5999829e-09 -3.4601504e-09 -390.38346 0 907604 -390.38346 -390.38346 -3.9883915e-10 -2.4094966e-09 1.4747897e-09 -2.618106e-10 -390.38346 0 Loop time of 1.1435 on 1 procs for 1486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.379706244 -390.383464915 -390.383464915 Force two-norm initial, final = 0.576961 4.18881e-12 Force max component initial, final = 0.517999 2.90709e-12 Final line search alpha, max atom move = 1 2.90709e-12 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88758 | 0.88758 | 0.88758 | 0.0 | 77.62 Neigh | 0.08872 | 0.08872 | 0.08872 | 0.0 | 7.76 Comm | 0.042517 | 0.042517 | 0.042517 | 0.0 | 3.72 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.03 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.14 Other | | 0.1228 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 236 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907604 -390.35666 -390.35666 204.53023 114.05151 96.520453 403.01872 -390.35666 0 907700 -390.36005 -390.36005 -22.727078 -74.035285 -33.734877 39.588928 -390.36005 0 907800 -390.36012 -390.36012 -1.2074847 -1.7691445 0.86124473 -2.7145544 -390.36012 0 907900 -390.36014 -390.36014 4.6476039 3.3489186 4.9454594 5.6484335 -390.36014 0 908000 -390.36016 -390.36016 0.87280316 1.1622759 0.90562686 0.55050666 -390.36016 0 908100 -390.36016 -390.36016 -0.013090076 -0.1043227 -0.020086522 0.085138993 -390.36016 0 908200 -390.36016 -390.36016 0.15172118 0.020284763 0.26499746 0.16988133 -390.36016 0 908300 -390.36016 -390.36016 -0.083171772 -0.16963334 0.030559916 -0.11044189 -390.36016 0 908400 -390.36016 -390.36016 -0.0019034121 -0.013317689 0.011022224 -0.0034147707 -390.36016 0 908500 -390.36016 -390.36016 -0.001576891 -0.010101748 0.0043935418 0.00097753374 -390.36016 0 908600 -390.36016 -390.36016 0.00070308824 0.00054246678 0.0013850715 0.0001817264 -390.36016 0 908700 -390.36016 -390.36016 -0.00011212338 -0.00012859676 -0.00013224248 -7.553089e-05 -390.36016 0 908800 -390.36016 -390.36016 -8.7199631e-06 -2.0461373e-07 -1.1649765e-05 -1.430551e-05 -390.36016 0 908900 -390.36016 -390.36016 -4.5423202e-08 2.1417672e-07 -1.214113e-07 -2.2903503e-07 -390.36016 0 909000 -390.36016 -390.36016 6.8434545e-09 -1.5552167e-08 1.2256171e-08 2.3826359e-08 -390.36016 0 909066 -390.36016 -390.36016 -5.2257693e-08 -8.8408895e-08 -1.2091103e-08 -5.6273081e-08 -390.36016 0 Loop time of 1.35884 on 1 procs for 1462 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356660365 -390.360159213 -390.360159213 Force two-norm initial, final = 0.549868 1.28153e-10 Force max component initial, final = 0.486217 1.06701e-10 Final line search alpha, max atom move = 1 1.06701e-10 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 76.51 Neigh | 0.099882 | 0.099882 | 0.099882 | 0.0 | 7.35 Comm | 0.10035 | 0.10035 | 0.10035 | 0.0 | 7.39 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.02 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.12 Other | | 0.1171 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 264 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909066 -390.33857 -390.33857 175.93235 102.65427 50.891997 374.25079 -390.33857 0 909100 -390.34095 -390.34095 4.3126005 -62.251602 3.4221201 71.767283 -390.34095 0 909200 -390.34134 -390.34134 -13.108955 -6.7978837 -12.945894 -19.583088 -390.34134 0 909300 -390.3414 -390.3414 -1.5077633 -4.6458318 -0.64445395 0.76699579 -390.3414 0 909400 -390.3414 -390.3414 1.4117701 2.4383335 0.87702765 0.91994926 -390.3414 0 909500 -390.3414 -390.3414 0.11443188 0.10489678 0.019664794 0.21873408 -390.3414 0 909600 -390.3414 -390.3414 -0.0095171759 0.45720166 0.14802783 -0.63378102 -390.3414 0 909697 -390.3414 -390.3414 -0.0059140656 -0.011668803 -0.01029659 0.0042231956 -390.3414 0 Loop time of 0.566911 on 1 procs for 631 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338572973 -390.341400472 -390.341400472 Force two-norm initial, final = 0.500423 3.56636e-05 Force max component initial, final = 0.451673 1.40871e-05 Final line search alpha, max atom move = 1 1.40871e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39529 | 0.39529 | 0.39529 | 0.0 | 69.73 Neigh | 0.091853 | 0.091853 | 0.091853 | 0.0 | 16.20 Comm | 0.023228 | 0.023228 | 0.023228 | 0.0 | 4.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.12 Other | | 0.05573 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 234 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909697 -390.3347 -390.3347 19.324474 4.3793862 -8.5664866 62.160523 -390.3347 0 909700 -390.33471 -390.33471 8.8534403 -20.924031 43.097381 4.3869712 -390.33471 0 909800 -390.33481 -390.33481 2.1644349 5.0865596 3.0009691 -1.5942239 -390.33481 0 909900 -390.33481 -390.33481 4.2614044 0.42539747 3.9836666 8.3751491 -390.33481 0 910000 -390.33481 -390.33481 -0.08651249 -0.51678085 0.33242492 -0.075181542 -390.33481 0 910100 -390.33481 -390.33481 -0.018816391 -0.05537144 -0.045239347 0.044161613 -390.33481 0 910200 -390.33481 -390.33481 0.0025408679 0.025569386 -0.019995142 0.0020483594 -390.33481 0 910300 -390.33481 -390.33481 -0.0093356183 -0.017822019 -0.025223931 0.015039095 -390.33481 0 910383 -390.33481 -390.33481 -0.0036619359 0.0066597733 -0.0046598079 -0.012985773 -390.33481 0 Loop time of 0.511856 on 1 procs for 686 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.334701585 -390.334809308 -390.334809308 Force two-norm initial, final = 0.0819365 1.89311e-05 Force max component initial, final = 0.0750444 1.56768e-05 Final line search alpha, max atom move = 1 1.56768e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41396 | 0.41396 | 0.41396 | 0.0 | 80.87 Neigh | 0.021065 | 0.021065 | 0.021065 | 0.0 | 4.12 Comm | 0.018097 | 0.018097 | 0.018097 | 0.0 | 3.54 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.14 Other | | 0.05787 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910383 -390.31602 -390.31602 133.98467 42.603302 32.291382 327.05932 -390.31602 0 910400 -390.31763 -390.31763 65.916416 175.50081 32.85018 -10.60174 -390.31763 0 910500 -390.31795 -390.31795 7.7382297 2.2120933 7.8112586 13.191337 -390.31795 0 910600 -390.31799 -390.31799 -23.584027 -52.859822 -18.562717 0.67045907 -390.31799 0 910700 -390.318 -390.318 -0.12723744 -0.51171902 0.076733167 0.053273548 -390.318 0 910800 -390.318 -390.318 -0.30653874 -0.73247677 -0.24976105 0.062621605 -390.318 0 910900 -390.318 -390.318 -3.591517 -5.2748143 -2.8938306 -2.6059061 -390.318 0 911000 -390.318 -390.318 -0.108585 -0.16789609 -0.14637211 -0.011486788 -390.318 0 911100 -390.318 -390.318 0.019082944 0.087969102 -0.025689846 -0.0050304237 -390.318 0 911200 -390.318 -390.318 -0.0033821501 -0.0077811229 0.0021546635 -0.0045199911 -390.318 0 911258 -390.318 -390.318 -0.0026295257 -0.0058085543 0.0025417347 -0.0046217573 -390.318 0 Loop time of 0.737665 on 1 procs for 875 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316017679 -390.318004908 -390.318004908 Force two-norm initial, final = 0.424579 9.53611e-06 Force max component initial, final = 0.394866 7.0146e-06 Final line search alpha, max atom move = 1 7.0146e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54818 | 0.54818 | 0.54818 | 0.0 | 74.31 Neigh | 0.083363 | 0.083363 | 0.083363 | 0.0 | 11.30 Comm | 0.028384 | 0.028384 | 0.028384 | 0.0 | 3.85 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.13 Other | | 0.07659 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 232 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911258 -390.30108 -390.30108 121.69172 55.258731 20.812932 289.0035 -390.30108 0 911300 -390.30235 -390.30235 -89.927068 -187.44146 -86.183747 3.8440063 -390.30235 0 911400 -390.3025 -390.3025 6.1225021 1.0245836 9.0619788 8.2809439 -390.3025 0 911500 -390.30252 -390.30252 76.421822 84.751231 77.122363 67.391873 -390.30252 0 911600 -390.30254 -390.30254 -1.6658852 -0.22073047 -2.2522243 -2.5247008 -390.30254 0 911700 -390.30254 -390.30254 -1.1624949 -2.1818314 -1.0982423 -0.20741086 -390.30254 0 911800 -390.30254 -390.30254 -0.06108032 0.054127595 -0.087847751 -0.14952081 -390.30254 0 911900 -390.30254 -390.30254 0.12237896 1.0844637 -1.1951379 0.47781109 -390.30254 0 912000 -390.30254 -390.30254 -0.0065571747 0.003670073 -0.015717531 -0.0076240662 -390.30254 0 912100 -390.30254 -390.30254 -0.028498095 -0.031985056 -0.030108626 -0.023400604 -390.30254 0 912200 -390.30254 -390.30254 -0.002219785 -0.011085184 -0.0025511221 0.006976951 -390.30254 0 912300 -390.30254 -390.30254 -0.002435749 -0.0091442194 0.0048349304 -0.0029979578 -390.30254 0 912400 -390.30254 -390.30254 -0.00090653427 -0.0011182117 -0.0008305992 -0.00077079191 -390.30254 0 912500 -390.30254 -390.30254 -0.0015215814 0.00037211686 -0.0038340312 -0.00110283 -390.30254 0 912600 -390.30254 -390.30254 -0.00019810645 -0.00035832192 -0.00019227326 -4.3724169e-05 -390.30254 0 912700 -390.30254 -390.30254 1.0907043e-05 -0.00024731973 8.8295322e-05 0.00019174554 -390.30254 0 912800 -390.30254 -390.30254 -2.8987089e-07 1.4129437e-06 -7.5849836e-07 -1.524058e-06 -390.30254 0 912900 -390.30254 -390.30254 -1.8115559e-08 -9.7831299e-09 9.5193535e-08 -1.3975708e-07 -390.30254 0 912981 -390.30254 -390.30254 1.3573595e-08 1.7497247e-08 1.9031903e-08 4.1916359e-09 -390.30254 0 Loop time of 1.47243 on 1 procs for 1723 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.301080669 -390.302539095 -390.302539095 Force two-norm initial, final = 0.376987 3.17807e-11 Force max component initial, final = 0.349002 2.29893e-11 Final line search alpha, max atom move = 1 2.29893e-11 Iterations, force evaluations = 1723 3446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 77.81 Neigh | 0.10515 | 0.10515 | 0.10515 | 0.0 | 7.14 Comm | 0.046984 | 0.046984 | 0.046984 | 0.0 | 3.19 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.02 Modify | 0.0017543 | 0.0017543 | 0.0017543 | 0.0 | 0.12 Other | | 0.1726 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 299 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912981 -390.28786 -390.28786 115.26346 73.173225 22.485279 250.13189 -390.28786 0 913000 -390.28878 -390.28878 -30.622281 -24.182495 -49.500206 -18.184143 -390.28878 0 913100 -390.28898 -390.28898 0.58688807 2.6780424 0.17142659 -1.0888048 -390.28898 0 913200 -390.289 -390.289 2.9929105 3.1546036 3.2422802 2.5818477 -390.289 0 913300 -390.289 -390.289 0.48937373 -1.9929687 1.223223 2.2378669 -390.289 0 913400 -390.289 -390.289 0.24452087 1.1087449 0.039680198 -0.4148625 -390.289 0 913500 -390.289 -390.289 -0.41777631 0.22162412 -1.8275531 0.35260002 -390.289 0 913600 -390.289 -390.289 -0.022438219 -0.048310256 -0.010424463 -0.0085799389 -390.289 0 913700 -390.289 -390.289 -0.0046474264 -0.057750735 0.070775047 -0.026966591 -390.289 0 913800 -390.289 -390.289 -0.0097869225 -0.0027826943 -0.010743295 -0.015834779 -390.289 0 913900 -390.289 -390.289 3.8217543e-05 -0.00010570136 5.2775249e-05 0.00016757874 -390.289 0 914000 -390.289 -390.289 -4.8528635e-06 5.9624527e-06 -8.2857115e-06 -1.2235332e-05 -390.289 0 914100 -390.289 -390.289 -7.5810594e-08 -7.6733732e-08 -8.6231142e-08 -6.4466909e-08 -390.289 0 914166 -390.289 -390.289 -7.1140741e-08 -1.0030501e-07 -6.8686131e-08 -4.4431082e-08 -390.289 0 Loop time of 1.10114 on 1 procs for 1185 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.287859337 -390.289002651 -390.289002651 Force two-norm initial, final = 0.333201 1.65595e-10 Force max component initial, final = 0.302122 1.21178e-10 Final line search alpha, max atom move = 1 1.21178e-10 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88312 | 0.88312 | 0.88312 | 0.0 | 80.20 Neigh | 0.057377 | 0.057377 | 0.057377 | 0.0 | 5.21 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 2.97 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.11 Other | | 0.1265 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14442 Ave neighs/atom = 124.5 Neighbor list builds = 160 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914166 -390.27719 -390.27719 115.25188 104.3848 29.505007 211.86585 -390.27719 0 914200 -390.27786 -390.27786 -84.162244 -103.37439 -77.263528 -71.848811 -390.27786 0 914300 -390.27794 -390.27794 2.4520087 5.885746 0.86488381 0.60539617 -390.27794 0 914400 -390.27794 -390.27794 5.4944996 18.450603 2.3042176 -4.2713222 -390.27794 0 914500 -390.27795 -390.27795 0.1113779 0.32463906 0.070291622 -0.060796968 -390.27795 0 914600 -390.27795 -390.27795 0.36238965 0.14053794 0.58825772 0.3583733 -390.27795 0 914700 -390.27795 -390.27795 -0.023106791 0.019003617 -0.089172462 0.00084847012 -390.27795 0 914800 -390.27795 -390.27795 0.039600115 -0.0030537784 0.02096401 0.10089011 -390.27795 0 914900 -390.27795 -390.27795 -5.7909913e-05 -5.6640831e-05 -2.5908317e-05 -9.1180591e-05 -390.27795 0 915000 -390.27795 -390.27795 -6.5447869e-05 -5.2795729e-05 -8.0269288e-05 -6.3278591e-05 -390.27795 0 915100 -390.27795 -390.27795 3.2703632e-08 -2.2790993e-08 5.0726526e-08 7.0175363e-08 -390.27795 0 915200 -390.27795 -390.27795 -7.8498508e-10 4.4409905e-09 2.8069132e-10 -7.0766371e-09 -390.27795 0 915254 -390.27795 -390.27795 -2.3671967e-08 -1.8321693e-08 -2.8654656e-08 -2.4039552e-08 -390.27795 0 Loop time of 1.10911 on 1 procs for 1088 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277193262 -390.277950911 -390.277950911 Force two-norm initial, final = 0.300624 5.06469e-11 Force max component initial, final = 0.255961 3.46265e-11 Final line search alpha, max atom move = 1 3.46265e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90628 | 0.90628 | 0.90628 | 0.0 | 81.71 Neigh | 0.050955 | 0.050955 | 0.050955 | 0.0 | 4.59 Comm | 0.028416 | 0.028416 | 0.028416 | 0.0 | 2.56 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.10 Other | | 0.1221 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915254 -390.26958 -390.26958 103.361 131.66964 15.133014 163.28034 -390.26958 0 915300 -390.27002 -390.27002 5.5561505 10.015724 -2.636749 9.2894767 -390.27002 0 915400 -390.27005 -390.27005 7.8271363 8.3952575 8.4050999 6.6810515 -390.27005 0 915500 -390.27006 -390.27006 -2.020663 -3.9298043 -0.92377007 -1.2084146 -390.27006 0 915600 -390.27006 -390.27006 0.20183986 -2.584088 2.2844819 0.90512568 -390.27006 0 915700 -390.27006 -390.27006 -0.7710947 -1.2170929 -1.2254705 0.12927931 -390.27006 0 915800 -390.27006 -390.27006 -0.050121792 -0.030489703 -0.019836052 -0.10003962 -390.27006 0 915900 -390.27006 -390.27006 -0.0094142767 -0.014949761 -0.0055558506 -0.0077372186 -390.27006 0 916000 -390.27006 -390.27006 -0.00055746897 0.017242585 -0.0055299937 -0.013384998 -390.27006 0 916100 -390.27006 -390.27006 0.0023786379 0.0020238118 0.0027489296 0.0023631723 -390.27006 0 916137 -390.27006 -390.27006 -0.00063273977 -0.00211597 0.00033181565 -0.00011406502 -390.27006 0 Loop time of 0.58123 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269583886 -390.270060849 -390.270060849 Force two-norm initial, final = 0.262657 2.88472e-06 Force max component initial, final = 0.1973 2.55698e-06 Final line search alpha, max atom move = 1 2.55698e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46463 | 0.46463 | 0.46463 | 0.0 | 79.94 Neigh | 0.034648 | 0.034648 | 0.034648 | 0.0 | 5.96 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 3.56 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.15 Other | | 0.06024 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 98 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916137 -390.26671 -390.26671 76.917409 147.93106 -30.666918 113.48808 -390.26671 0 916200 -390.2669 -390.2669 0.027626845 5.6757166 -12.897386 7.3045497 -390.2669 0 916300 -390.26691 -390.26691 0.67279012 2.0001258 -1.6745951 1.6928397 -390.26691 0 916400 -390.26691 -390.26691 -0.26019412 -0.072943828 -0.57650059 -0.13113793 -390.26691 0 916500 -390.26691 -390.26691 0.078516914 0.091010726 0.0058515352 0.13868848 -390.26691 0 916600 -390.26691 -390.26691 0.094974854 0.19400046 0.07262394 0.01830016 -390.26691 0 916700 -390.26691 -390.26691 -0.025237711 -0.01542304 -0.022469368 -0.037820726 -390.26691 0 916800 -390.26691 -390.26691 -0.030339541 -0.051935536 -0.028809055 -0.010274031 -390.26691 0 916900 -390.26691 -390.26691 -0.0062557484 0.019397186 -0.029675259 -0.0084891713 -390.26691 0 917000 -390.26691 -390.26691 0.0006448963 0.0011385288 0.00069579001 0.0001003701 -390.26691 0 917100 -390.26691 -390.26691 6.6505925e-05 0.0001663068 -3.0107026e-05 6.3318002e-05 -390.26691 0 917200 -390.26691 -390.26691 3.5379649e-05 0.00018573772 -0.00038837594 0.00030877717 -390.26691 0 917300 -390.26691 -390.26691 -1.0078001e-06 -1.4255849e-06 3.3588777e-07 -1.9337032e-06 -390.26691 0 917400 -390.26691 -390.26691 6.6771106e-08 4.4517581e-08 1.0011095e-07 5.5684783e-08 -390.26691 0 917500 -390.26691 -390.26691 -9.936769e-10 1.0990865e-10 9.3851709e-10 -4.0294564e-09 -390.26691 0 917514 -390.26691 -390.26691 -2.0312402e-08 -1.2065998e-08 -1.6998484e-08 -3.1872723e-08 -390.26691 0 Loop time of 0.906959 on 1 procs for 1377 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266705292 -390.266911068 -390.266911068 Force two-norm initial, final = 0.232631 4.67732e-11 Force max component initial, final = 0.178779 3.85205e-11 Final line search alpha, max atom move = 1 3.85205e-11 Iterations, force evaluations = 1377 2761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75662 | 0.75662 | 0.75662 | 0.0 | 83.42 Neigh | 0.018805 | 0.018805 | 0.018805 | 0.0 | 2.07 Comm | 0.030879 | 0.030879 | 0.030879 | 0.0 | 3.40 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.03 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.15 Other | | 0.09907 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917514 -390.26643 -390.26643 4.1887475 -0.40314553 -16.785532 29.75492 -390.26643 0 917600 -390.26644 -390.26644 1.4526297 1.9264389 0.75151982 1.6799305 -390.26644 0 917700 -390.26644 -390.26644 1.0524863 1.0999151 1.143738 0.91380572 -390.26644 0 917800 -390.26644 -390.26644 -0.13629965 -0.17369618 -0.053737255 -0.18146552 -390.26644 0 917888 -390.26644 -390.26644 -0.0067167799 0.015038172 -0.013605063 -0.021583449 -390.26644 0 Loop time of 0.251209 on 1 procs for 374 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266431316 -390.266443695 -390.266443695 Force two-norm initial, final = 0.0431603 3.74228e-05 Force max component initial, final = 0.035963 2.60862e-05 Final line search alpha, max atom move = 1 2.60862e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2048 | 0.2048 | 0.2048 | 0.0 | 81.52 Neigh | 0.010594 | 0.010594 | 0.010594 | 0.0 | 4.22 Comm | 0.0087669 | 0.0087669 | 0.0087669 | 0.0 | 3.49 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.14 Other | | 0.02664 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14396 Ave neighs/atom = 124.103 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917888 -390.26668 -390.26668 0.34673893 16.352062 -1.5730847 -13.73876 -390.26668 0 917900 -390.26668 -390.26668 1.3645613 0.049953957 4.0367375 0.0069924023 -390.26668 0 918000 -390.26668 -390.26668 -0.37961585 0.083259035 -1.3222318 0.10012521 -390.26668 0 918100 -390.26668 -390.26668 0.00073807924 0.17482607 -0.40267806 0.23006622 -390.26668 0 918200 -390.26668 -390.26668 -0.036945644 0.044614662 -0.05448422 -0.10096737 -390.26668 0 918246 -390.26668 -390.26668 -0.0066287881 -0.0020657358 -0.00053817155 -0.017282457 -390.26668 0 Loop time of 0.245152 on 1 procs for 358 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266675125 -390.266680943 -390.266680943 Force two-norm initial, final = 0.0267497 2.3227e-05 Force max component initial, final = 0.0197639 2.08888e-05 Final line search alpha, max atom move = 1 2.08888e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20499 | 0.20499 | 0.20499 | 0.0 | 83.62 Neigh | 0.004256 | 0.004256 | 0.004256 | 0.0 | 1.74 Comm | 0.0083323 | 0.0083323 | 0.0083323 | 0.0 | 3.40 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.14 Other | | 0.02717 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918246 -390.26915 -390.26915 -63.544029 -113.42643 13.463923 -90.669575 -390.26915 0 918300 -390.26929 -390.26929 -14.108509 -19.875303 -9.4788299 -12.971393 -390.26929 0 918400 -390.26929 -390.26929 -3.9976371 0.65840823 -11.214114 -1.4372053 -390.26929 0 918500 -390.2693 -390.2693 -0.31336674 0.099338836 -1.0039153 -0.035523758 -390.2693 0 918600 -390.2693 -390.2693 0.38171877 0.52730582 0.52853 0.089320491 -390.2693 0 918700 -390.2693 -390.2693 -0.038311847 0.0089801115 -0.118667 -0.0052486506 -390.2693 0 918800 -390.2693 -390.2693 0.022338491 -0.0034349256 0.084169584 -0.013719184 -390.2693 0 918900 -390.2693 -390.2693 0.00098377141 0.0017714158 5.3572606e-05 0.0011263259 -390.2693 0 919000 -390.2693 -390.2693 0.00035843113 -0.00015139483 0.0021923215 -0.00096563329 -390.2693 0 919100 -390.2693 -390.2693 0.00010193071 -0.001229997 0.0011946671 0.00034112205 -390.2693 0 919200 -390.2693 -390.2693 0.00020424373 0.00022605896 0.00020201907 0.00018465315 -390.2693 0 919300 -390.2693 -390.2693 -6.0928795e-06 -0.00010516923 8.1948494e-05 4.9420948e-06 -390.2693 0 919400 -390.2693 -390.2693 -1.2251545e-08 8.0122685e-07 -3.5987144e-07 -4.7811004e-07 -390.2693 0 919500 -390.2693 -390.2693 -9.2358753e-09 1.3244622e-08 -4.0429364e-08 -5.2288354e-10 -390.2693 0 919600 -390.2693 -390.2693 -5.2877048e-09 -1.5057987e-08 6.1123805e-09 -6.9175075e-09 -390.2693 0 919606 -390.2693 -390.2693 7.4952693e-10 2.7758451e-09 -1.6460124e-09 1.118748e-09 -390.2693 0 Loop time of 0.911669 on 1 procs for 1360 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26914807 -390.269297355 -390.269297355 Force two-norm initial, final = 0.180019 4.95757e-12 Force max component initial, final = 0.137092 3.35503e-12 Final line search alpha, max atom move = 1 3.35503e-12 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77606 | 0.77606 | 0.77606 | 0.0 | 85.13 Neigh | 0.0029707 | 0.0029707 | 0.0029707 | 0.0 | 0.33 Comm | 0.029978 | 0.029978 | 0.029978 | 0.0 | 3.29 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.03 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.15 Other | | 0.101 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919606 -390.27643 -390.27643 -108.74993 -126.57877 -38.843424 -160.82761 -390.27643 0 919700 -390.27683 -390.27683 -4.7865392 -4.8233269 -5.6514465 -3.8848443 -390.27683 0 919800 -390.27684 -390.27684 1.6497939 0.41236047 2.4679177 2.0691036 -390.27684 0 919900 -390.27685 -390.27685 -0.3677548 0.0088727948 -0.65671577 -0.45542142 -390.27685 0 920000 -390.27685 -390.27685 -0.11222324 -3.0933988 0.80477488 1.9519542 -390.27685 0 920100 -390.27685 -390.27685 -0.014233879 0.016413563 -0.017982802 -0.041132399 -390.27685 0 920200 -390.27685 -390.27685 -0.0029677783 0.0053736612 -0.0086593708 -0.0056176251 -390.27685 0 920300 -390.27685 -390.27685 -0.014166589 -0.018985361 -0.017292866 -0.0062215398 -390.27685 0 920400 -390.27685 -390.27685 -0.0021674354 0.00076520091 -0.007253144 -1.4363036e-05 -390.27685 0 920500 -390.27685 -390.27685 -0.0019594226 0.000139643 -0.0043953712 -0.0016225397 -390.27685 0 920600 -390.27685 -390.27685 -0.004946764 -0.003563043 -0.0052895502 -0.0059876989 -390.27685 0 920700 -390.27685 -390.27685 0.0059907361 0.0065702608 0.0071982722 0.0042036753 -390.27685 0 920800 -390.27685 -390.27685 -0.00021107681 -0.00023897971 -0.00018238347 -0.00021186726 -390.27685 0 920900 -390.27685 -390.27685 -2.970706e-07 -4.2604676e-07 -2.8705814e-07 -1.781069e-07 -390.27685 0 920909 -390.27685 -390.27685 -5.0975551e-07 -4.2941347e-07 -1.4901593e-06 3.9030627e-07 -390.27685 0 Loop time of 0.819813 on 1 procs for 1303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276434759 -390.276853227 -390.276853227 Force two-norm initial, final = 0.259986 1.93658e-09 Force max component initial, final = 0.194366 1.80059e-09 Final line search alpha, max atom move = 1 1.80059e-09 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69045 | 0.69045 | 0.69045 | 0.0 | 84.22 Neigh | 0.013596 | 0.013596 | 0.013596 | 0.0 | 1.66 Comm | 0.027457 | 0.027457 | 0.027457 | 0.0 | 3.35 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.03 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.14 Other | | 0.08689 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920909 -390.28709 -390.28709 -107.86014 -89.828869 -46.144126 -187.60741 -390.28709 0 921000 -390.28778 -390.28778 3.4731778 -3.3495321 6.2353306 7.5337349 -390.28778 0 921100 -390.2878 -390.2878 1.5297063 1.0058807 1.8682597 1.7149786 -390.2878 0 921200 -390.28781 -390.28781 -0.15075168 -0.82205678 0.13451771 0.23528404 -390.28781 0 921300 -390.28781 -390.28781 -0.65461108 -1.0592267 -0.55242705 -0.3521795 -390.28781 0 921400 -390.28781 -390.28781 -0.64626533 -0.92527677 -0.5708 -0.44271921 -390.28781 0 921500 -390.28781 -390.28781 0.024294313 0.010811392 0.077697164 -0.015625619 -390.28781 0 921600 -390.28781 -390.28781 -0.47758765 -0.78120255 -0.18353517 -0.46802522 -390.28781 0 921700 -390.28781 -390.28781 -0.046357759 0.1058139 -0.071213671 -0.17367351 -390.28781 0 921800 -390.28781 -390.28781 -0.034163367 -0.08178185 -0.02090542 0.00019716853 -390.28781 0 921900 -390.28781 -390.28781 -0.00012925958 0.0021391222 -0.0014698192 -0.0010570817 -390.28781 0 921993 -390.28781 -390.28781 0.00027981604 -0.0017810839 0.0015272232 0.0010933088 -390.28781 0 Loop time of 0.752973 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.287089753 -390.287810341 -390.287810341 Force two-norm initial, final = 0.269622 3.15622e-06 Force max component initial, final = 0.226698 2.15188e-06 Final line search alpha, max atom move = 1 2.15188e-06 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61307 | 0.61307 | 0.61307 | 0.0 | 81.42 Neigh | 0.031384 | 0.031384 | 0.031384 | 0.0 | 4.17 Comm | 0.025987 | 0.025987 | 0.025987 | 0.0 | 3.45 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.03 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.14 Other | | 0.08128 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921993 -390.30049 -390.30049 -106.08552 -58.843505 -41.911769 -217.50128 -390.30049 0 922000 -390.30101 -390.30101 -168.47001 -434.12225 112.72555 -184.01332 -390.30101 0 922100 -390.30146 -390.30146 -10.637226 -14.748176 -10.195968 -6.9675335 -390.30146 0 922200 -390.30149 -390.30149 -3.5002996 -17.357326 1.0883783 5.7680489 -390.30149 0 922300 -390.3015 -390.3015 -1.7201331 -0.89575062 -2.1640172 -2.1006316 -390.3015 0 922400 -390.3015 -390.3015 -0.008143607 0.18538744 -0.020769661 -0.1890486 -390.3015 0 922500 -390.3015 -390.3015 -0.29675481 -0.019769 -0.41319852 -0.45729691 -390.3015 0 922600 -390.3015 -390.3015 0.024334148 0.23000976 0.0031730076 -0.16018033 -390.3015 0 922700 -390.3015 -390.3015 -0.020891549 0.09521201 -0.0070764932 -0.15081017 -390.3015 0 922800 -390.3015 -390.3015 0.0035895243 -0.017889481 -0.034983914 0.063641968 -390.3015 0 922860 -390.3015 -390.3015 0.0070803326 0.01711889 0.01028888 -0.0061667721 -390.3015 0 Loop time of 0.618655 on 1 procs for 867 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.300486562 -390.301504548 -390.301504548 Force two-norm initial, final = 0.293028 2.6241e-05 Force max component initial, final = 0.262772 2.06775e-05 Final line search alpha, max atom move = 1 2.06775e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49123 | 0.49123 | 0.49123 | 0.0 | 79.40 Neigh | 0.039905 | 0.039905 | 0.039905 | 0.0 | 6.45 Comm | 0.022264 | 0.022264 | 0.022264 | 0.0 | 3.60 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.14 Other | | 0.06423 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922860 -390.31614 -390.31614 -101.92298 -33.310945 -35.782691 -236.67531 -390.31614 0 922900 -390.31729 -390.31729 -52.33534 -111.95579 -11.356991 -33.693236 -390.31729 0 923000 -390.31739 -390.31739 -3.4363595 -7.8537014 -1.3949388 -1.0604384 -390.31739 0 923100 -390.31741 -390.31741 3.7016635 8.3457154 1.2584572 1.5008178 -390.31741 0 923200 -390.31743 -390.31743 -2.3479556 -0.91973303 -3.2762913 -2.8478424 -390.31743 0 923300 -390.31743 -390.31743 -1.0907208 -1.0521199 -1.2278431 -0.99219928 -390.31743 0 923400 -390.31743 -390.31743 0.024435203 -0.032631544 -0.053073815 0.15901097 -390.31743 0 923500 -390.31743 -390.31743 0.0075415599 0.050382305 -0.014762684 -0.012994941 -390.31743 0 923600 -390.31743 -390.31743 -0.050544556 -0.051518019 -0.044081364 -0.056034286 -390.31743 0 923700 -390.31743 -390.31743 0.027751243 0.021691613 0.05747262 0.004089495 -390.31743 0 923800 -390.31743 -390.31743 0.000156932 0.0013125375 -0.00063709912 -0.00020464239 -390.31743 0 923880 -390.31743 -390.31743 -0.0064421094 -0.0072907608 -0.0082303791 -0.0038051882 -390.31743 0 Loop time of 0.988505 on 1 procs for 1020 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316137785 -390.317434546 -390.317434546 Force two-norm initial, final = 0.311792 1.41188e-05 Force max component initial, final = 0.285872 9.93886e-06 Final line search alpha, max atom move = 1 9.93886e-06 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80456 | 0.80456 | 0.80456 | 0.0 | 81.39 Neigh | 0.046689 | 0.046689 | 0.046689 | 0.0 | 4.72 Comm | 0.035956 | 0.035956 | 0.035956 | 0.0 | 3.64 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.14 Other | | 0.09969 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923880 -390.33344 -390.33344 -99.206295 -16.149475 -34.578719 -246.89069 -390.33344 0 923900 -390.33482 -390.33482 28.447548 -18.222654 31.297817 72.26748 -390.33482 0 924000 -390.335 -390.335 -11.462236 -13.481888 -19.40425 -1.5005707 -390.335 0 924100 -390.33504 -390.33504 4.0583341 -1.4116115 7.4688627 6.1177511 -390.33504 0 924200 -390.33504 -390.33504 3.1414879 2.4927129 4.7029676 2.2287831 -390.33504 0 924300 -390.33504 -390.33504 -1.1642734 -0.96108906 -1.2647958 -1.2669353 -390.33504 0 924400 -390.33504 -390.33504 0.0087863986 0.01269072 0.023547222 -0.009878746 -390.33504 0 924500 -390.33504 -390.33504 0.0065182398 -0.017276406 0.0080906453 0.02874048 -390.33504 0 924600 -390.33504 -390.33504 0.0005936155 -0.014724761 0.0039950069 0.0125106 -390.33504 0 924700 -390.33504 -390.33504 0.012441592 0.019963347 0.0076363273 0.009725103 -390.33504 0 924800 -390.33504 -390.33504 -0.0024900517 -0.0034572727 -0.0016239974 -0.002388885 -390.33504 0 924900 -390.33504 -390.33504 0.0040070472 0.0059021009 0.0025874908 0.0035315498 -390.33504 0 925000 -390.33504 -390.33504 -0.00050429553 -0.00056145597 -0.00063869434 -0.00031273629 -390.33504 0 925058 -390.33504 -390.33504 -0.00017357775 -0.00011136789 -0.00011549828 -0.00029386706 -390.33504 0 Loop time of 1.05477 on 1 procs for 1178 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333443045 -390.335041436 -390.335041436 Force two-norm initial, final = 0.324335 4.5427e-07 Force max component initial, final = 0.298149 3.54905e-07 Final line search alpha, max atom move = 1 3.54905e-07 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78321 | 0.78321 | 0.78321 | 0.0 | 74.25 Neigh | 0.13628 | 0.13628 | 0.13628 | 0.0 | 12.92 Comm | 0.030675 | 0.030675 | 0.030675 | 0.0 | 2.91 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.11 Other | | 0.1032 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 152 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925058 -390.35227 -390.35227 -145.26974 -20.015246 -92.24819 -323.54579 -390.35227 0 925100 -390.35438 -390.35438 -7.565828 -30.33448 10.957379 -3.3203836 -390.35438 0 925200 -390.35454 -390.35454 0.99555019 -3.1964986 7.053333 -0.87018382 -390.35454 0 925300 -390.35456 -390.35456 1.1272785 -0.84990775 3.8875016 0.34424152 -390.35456 0 925400 -390.35456 -390.35456 -0.54249289 -1.6041233 -0.12943602 0.10608063 -390.35456 0 925500 -390.35456 -390.35456 0.15805701 0.66765762 -0.26004731 0.066560704 -390.35456 0 925600 -390.35456 -390.35456 0.020367371 0.044687346 0.011094251 0.0053205173 -390.35456 0 925700 -390.35456 -390.35456 0.088087127 -0.016071204 0.14007048 0.14026211 -390.35456 0 925758 -390.35456 -390.35456 -0.010114171 -0.0089797503 0.027170965 -0.048533728 -390.35456 0 Loop time of 0.499142 on 1 procs for 700 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352265667 -390.354564168 -390.354564168 Force two-norm initial, final = 0.429869 6.84687e-05 Force max component initial, final = 0.390633 5.85994e-05 Final line search alpha, max atom move = 1 5.85994e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39316 | 0.39316 | 0.39316 | 0.0 | 78.77 Neigh | 0.03592 | 0.03592 | 0.03592 | 0.0 | 7.20 Comm | 0.017834 | 0.017834 | 0.017834 | 0.0 | 3.57 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.13 Other | | 0.05144 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925758 -390.37541 -390.37541 -319.65986 -185.16365 -123.7458 -650.07014 -390.37541 0 925800 -390.38088 -390.38088 -44.376283 -78.676069 -85.453235 31.000454 -390.38088 0 925900 -390.38166 -390.38166 -20.692259 -23.83216 -16.111491 -22.133127 -390.38166 0 926000 -390.3817 -390.3817 -1.4910514 0.97015362 -1.9351464 -3.5081614 -390.3817 0 926100 -390.3817 -390.3817 0.011545948 0.66046811 0.46322749 -1.0890578 -390.3817 0 926200 -390.3817 -390.3817 0.024963982 1.0599791 -0.54519179 -0.43989536 -390.3817 0 926300 -390.38171 -390.38171 -0.084854946 -0.085466126 -0.087793357 -0.081305354 -390.38171 0 926400 -390.38171 -390.38171 0.02940624 0.016999107 0.062873253 0.0083463607 -390.38171 0 926462 -390.38171 -390.38171 0.004449245 -0.0088076627 0.022431308 -0.00027591018 -390.38171 0 Loop time of 0.55996 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375413946 -390.381705354 -390.381705354 Force two-norm initial, final = 0.849215 4.34903e-05 Force max component initial, final = 0.784627 2.70537e-05 Final line search alpha, max atom move = 1 2.70537e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4364 | 0.4364 | 0.4364 | 0.0 | 77.93 Neigh | 0.043387 | 0.043387 | 0.043387 | 0.0 | 7.75 Comm | 0.020451 | 0.020451 | 0.020451 | 0.0 | 3.65 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.13 Other | | 0.05884 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926462 -390.41298 -390.41298 -323.62925 -153.84401 -110.11027 -706.93348 -390.41298 0 926500 -390.41918 -390.41918 -66.246716 -67.02843 -131.76391 0.052189783 -390.41918 0 926600 -390.41971 -390.41971 4.9002293 11.631284 -16.02937 19.098774 -390.41971 0 926700 -390.41974 -390.41974 -0.67305158 -1.5773183 1.5031157 -1.9449522 -390.41974 0 926800 -390.41975 -390.41975 -1.3383257 -2.3479007 -0.79819737 -0.86887901 -390.41975 0 926900 -390.41975 -390.41975 -0.10597604 0.43918888 -0.17420169 -0.58291531 -390.41975 0 927000 -390.41975 -390.41975 0.049123053 -0.33577594 -0.27664235 0.75978744 -390.41975 0 927100 -390.41975 -390.41975 0.77650962 0.76061454 1.0414867 0.52742764 -390.41975 0 927200 -390.41975 -390.41975 0.071791014 -0.077016956 0.17267104 0.11971896 -390.41975 0 927300 -390.41975 -390.41975 -0.0019199897 0.014811478 -0.004668566 -0.015902881 -390.41975 0 927400 -390.41975 -390.41975 0.0012626909 0.0046122717 0.00028684612 -0.001111045 -390.41975 0 927500 -390.41975 -390.41975 0.00014978355 0.00012685616 0.00014513918 0.0001773553 -390.41975 0 927600 -390.41975 -390.41975 3.7054464e-06 4.5654347e-06 2.2706193e-06 4.2802852e-06 -390.41975 0 927700 -390.41975 -390.41975 4.8044057e-07 3.958946e-07 5.3306626e-07 5.1236086e-07 -390.41975 0 927800 -390.41975 -390.41975 -3.9097992e-10 -2.5715993e-09 -7.2514431e-10 2.1238038e-09 -390.41975 0 927900 -390.41975 -390.41975 -8.8207392e-09 -1.0529648e-08 1.3786871e-09 -1.7311256e-08 -390.41975 0 927944 -390.41975 -390.41975 -1.1561521e-09 -4.0895705e-10 -5.2346272e-10 -2.5360366e-09 -390.41975 0 Loop time of 1.09426 on 1 procs for 1482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412977388 -390.419748943 -390.419748943 Force two-norm initial, final = 0.905684 3.34782e-12 Force max component initial, final = 0.852697 3.05994e-12 Final line search alpha, max atom move = 1 3.05994e-12 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87692 | 0.87692 | 0.87692 | 0.0 | 80.14 Neigh | 0.061878 | 0.061878 | 0.061878 | 0.0 | 5.65 Comm | 0.038636 | 0.038636 | 0.038636 | 0.0 | 3.53 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.03 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.14 Other | | 0.1149 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 162 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927944 -390.45718 -390.45718 -307.71659 -127.45932 -87.660645 -708.02982 -390.45718 0 928000 -390.46381 -390.46381 -43.488029 -80.231877 -61.940851 11.708641 -390.46381 0 928100 -390.46421 -390.46421 17.074084 15.428367 17.489104 18.30478 -390.46421 0 928200 -390.46422 -390.46422 -0.22880156 -0.50285556 0.30748717 -0.49103631 -390.46422 0 928300 -390.46423 -390.46423 -1.1492991 -0.68184013 -1.2169632 -1.5490939 -390.46423 0 928400 -390.46423 -390.46423 -9.7221648 -9.3502656 -10.721519 -9.0947101 -390.46423 0 928500 -390.46423 -390.46423 -0.97662669 -0.78469563 -0.70586633 -1.4393181 -390.46423 0 928600 -390.46423 -390.46423 0.080992341 0.081103733 0.048741876 0.11313141 -390.46423 0 928700 -390.46423 -390.46423 0.056015385 0.039925038 0.079493559 0.048627558 -390.46423 0 928800 -390.46423 -390.46423 0.0091519426 -0.054337281 0.10276832 -0.020975212 -390.46423 0 928838 -390.46423 -390.46423 -0.0073967566 -0.0018124858 -0.011538033 -0.0088397514 -390.46423 0 Loop time of 0.776027 on 1 procs for 894 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457176556 -390.464227092 -390.464227092 Force two-norm initial, final = 0.898106 1.99838e-05 Force max component initial, final = 0.853571 1.39005e-05 Final line search alpha, max atom move = 1 1.39005e-05 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55419 | 0.55419 | 0.55419 | 0.0 | 71.41 Neigh | 0.10677 | 0.10677 | 0.10677 | 0.0 | 13.76 Comm | 0.026443 | 0.026443 | 0.026443 | 0.0 | 3.41 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.12 Other | | 0.08757 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 184 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928838 -390.50587 -390.50587 -333.08563 -189.01116 -122.33096 -687.91477 -390.50587 0 928900 -390.5124 -390.5124 22.795533 55.838137 38.930664 -26.382203 -390.5124 0 929000 -390.51264 -390.51264 -11.522891 -7.9132905 -13.888738 -12.766644 -390.51264 0 929100 -390.51264 -390.51264 3.0986255 3.421178 2.1446393 3.7300592 -390.51264 0 929200 -390.51265 -390.51265 0.5723818 0.14217807 0.3518028 1.2231645 -390.51265 0 929300 -390.51265 -390.51265 -0.93727125 -1.0812679 -0.56817079 -1.162375 -390.51265 0 929400 -390.51265 -390.51265 0.068579325 0.073143434 0.056865337 0.075729205 -390.51265 0 929500 -390.51265 -390.51265 -0.029737562 -0.032479277 -0.021153872 -0.035579539 -390.51265 0 929600 -390.51265 -390.51265 0.0012274982 0.0012559293 0.0010405998 0.0013859656 -390.51265 0 929700 -390.51265 -390.51265 5.7396517e-06 6.9430656e-06 5.6289722e-06 4.6469173e-06 -390.51265 0 929800 -390.51265 -390.51265 1.7193403e-07 -1.4179835e-06 1.5114049e-06 4.2238065e-07 -390.51265 0 929900 -390.51265 -390.51265 -2.1510117e-10 3.2028916e-09 -4.1298572e-09 2.8166211e-10 -390.51265 0 930000 -390.51265 -390.51265 3.458693e-09 3.4781117e-09 3.4397326e-09 3.4582347e-09 -390.51265 0 930031 -390.51265 -390.51265 -3.18984e-09 -2.8572185e-09 -3.7021955e-09 -3.010106e-09 -390.51265 0 Loop time of 0.94388 on 1 procs for 1193 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505869176 -390.512645808 -390.512645808 Force two-norm initial, final = 0.897706 7.34429e-12 Force max component initial, final = 0.828857 4.45797e-12 Final line search alpha, max atom move = 1 4.45797e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75614 | 0.75614 | 0.75614 | 0.0 | 80.11 Neigh | 0.06654 | 0.06654 | 0.06654 | 0.0 | 7.05 Comm | 0.030441 | 0.030441 | 0.030441 | 0.0 | 3.23 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.13 Other | | 0.08935 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 149 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930031 -390.55419 -390.55419 -268.14695 -149.84502 -82.441849 -572.15398 -390.55419 0 930100 -390.55879 -390.55879 34.949522 -13.837035 35.150069 83.535533 -390.55879 0 930200 -390.55894 -390.55894 0.70983992 0.82290684 0.74688166 0.55973127 -390.55894 0 930300 -390.55894 -390.55894 0.18699044 0.5187445 0.02920911 0.01301772 -390.55894 0 930400 -390.55894 -390.55894 -0.16674632 -0.12776472 -0.42274378 0.050269536 -390.55894 0 930500 -390.55894 -390.55894 -0.026521025 -0.025752865 -0.028428429 -0.02538178 -390.55894 0 930600 -390.55894 -390.55894 -0.011181627 -0.0036555856 -0.029096597 -0.00079269819 -390.55894 0 930614 -390.55894 -390.55894 -0.0072257854 -0.00010012618 -0.012573145 -0.0090040855 -390.55894 0 Loop time of 0.616854 on 1 procs for 583 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.554192055 -390.558944868 -390.558944868 Force two-norm initial, final = 0.741904 2.24675e-05 Force max component initial, final = 0.689007 1.5133e-05 Final line search alpha, max atom move = 1 1.5133e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42814 | 0.42814 | 0.42814 | 0.0 | 69.41 Neigh | 0.096097 | 0.096097 | 0.096097 | 0.0 | 15.58 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 5.30 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.10 Other | | 0.05919 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930614 -390.5927 -390.5927 -205.03276 -132.17388 -45.155102 -437.76931 -390.5927 0 930700 -390.59504 -390.59504 -16.416978 -17.366657 -15.638528 -16.24575 -390.59504 0 930800 -390.59508 -390.59508 -3.9076867 -3.7222836 -5.157223 -2.8435534 -390.59508 0 930900 -390.59508 -390.59508 -0.57419426 -0.44062664 -1.0241306 -0.25782558 -390.59508 0 931000 -390.59508 -390.59508 -0.86006927 -1.6558399 -0.48784608 -0.43652181 -390.59508 0 931100 -390.59508 -390.59508 0.098135953 0.22416509 0.081968116 -0.011725343 -390.59508 0 931170 -390.59508 -390.59508 0.034999131 0.01658496 0.063365954 0.025046479 -390.59508 0 Loop time of 0.46287 on 1 procs for 556 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.592701317 -390.595081556 -390.595081556 Force two-norm initial, final = 0.571183 8.65237e-05 Force max component initial, final = 0.526935 7.62424e-05 Final line search alpha, max atom move = 1 7.62424e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35627 | 0.35627 | 0.35627 | 0.0 | 76.97 Neigh | 0.040776 | 0.040776 | 0.040776 | 0.0 | 8.81 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 3.69 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.14 Other | | 0.048 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931170 -390.61447 -390.61447 -112.42208 -106.334 -1.9850011 -228.94725 -390.61447 0 931200 -390.61512 -390.61512 -9.5869276 -4.3678612 -12.860791 -11.532131 -390.61512 0 931300 -390.61522 -390.61522 -2.7552021 4.291188 -8.8253347 -3.7314595 -390.61522 0 931400 -390.61522 -390.61522 1.0974461 -2.7442213 3.3117213 2.7248384 -390.61522 0 931500 -390.61522 -390.61522 -0.04170361 -0.045262602 -0.05019206 -0.029656168 -390.61522 0 931600 -390.61522 -390.61522 -0.051566064 -0.050208211 -0.059875282 -0.0446147 -390.61522 0 931700 -390.61522 -390.61522 -0.025691351 -0.033097117 0.0012258209 -0.045202756 -390.61522 0 931791 -390.61522 -390.61522 0.0080482076 0.012295763 0.014239965 -0.0023911053 -390.61522 0 Loop time of 0.562035 on 1 procs for 621 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.614468304 -390.615224408 -390.615224408 Force two-norm initial, final = 0.31276 2.87254e-05 Force max component initial, final = 0.275509 1.71309e-05 Final line search alpha, max atom move = 1 1.71309e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44044 | 0.44044 | 0.44044 | 0.0 | 78.37 Neigh | 0.038472 | 0.038472 | 0.038472 | 0.0 | 6.85 Comm | 0.017245 | 0.017245 | 0.017245 | 0.0 | 3.07 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.12 Other | | 0.06509 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931791 -390.61742 -390.61742 -27.480411 -80.043252 30.235374 -32.633355 -390.61742 0 931800 -390.61743 -390.61743 2.3253369 0.72661256 3.8961842 2.353214 -390.61743 0 931900 -390.61743 -390.61743 -0.3888656 -0.65502256 -0.030720168 -0.48085406 -390.61743 0 932000 -390.61743 -390.61743 0.050206724 0.052526159 0.055811178 0.042282836 -390.61743 0 932100 -390.61743 -390.61743 -0.00057723179 0.012386245 -0.029831615 0.015713674 -390.61743 0 932200 -390.61743 -390.61743 0.00044398133 0.00019320844 -0.00034566877 0.0014844043 -390.61743 0 932300 -390.61743 -390.61743 0.0001374604 -0.00012843476 5.4643149e-05 0.0004861728 -390.61743 0 932400 -390.61743 -390.61743 0.00019320248 0.00029522776 0.00030190771 -1.752802e-05 -390.61743 0 932500 -390.61743 -390.61743 -8.9119896e-05 -0.0001079321 -8.8547871e-05 -7.0879715e-05 -390.61743 0 932600 -390.61743 -390.61743 8.6252548e-08 9.2341822e-08 8.5912384e-08 8.0503437e-08 -390.61743 0 932639 -390.61743 -390.61743 2.1490406e-08 -3.1974842e-08 -1.1570402e-08 1.0801646e-07 -390.61743 0 Loop time of 0.916936 on 1 procs for 848 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.617417872 -390.617433139 -390.617433139 Force two-norm initial, final = 0.110505 1.37334e-10 Force max component initial, final = 0.0963044 1.29958e-10 Final line search alpha, max atom move = 1 1.29958e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79526 | 0.79526 | 0.79526 | 0.0 | 86.73 Neigh | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Comm | 0.030591 | 0.030591 | 0.030591 | 0.0 | 3.34 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.08952 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932639 -390.60395 -390.60395 53.942137 -44.395969 57.21932 149.00306 -390.60395 0 932700 -390.60426 -390.60426 -2.2886492 -1.1786239 -7.8661637 2.17884 -390.60426 0 932800 -390.60427 -390.60427 -2.2955342 -2.3088224 -2.7123769 -1.8654033 -390.60427 0 932900 -390.60427 -390.60427 -0.039440061 0.025406083 -0.17668581 0.032959543 -390.60427 0 933000 -390.60427 -390.60427 0.21289237 0.25894662 0.28925072 0.090479774 -390.60427 0 933100 -390.60427 -390.60427 0.013240792 0.015917714 0.0085097457 0.015294915 -390.60427 0 933200 -390.60427 -390.60427 0.0020388594 0.0031377629 0.0024854475 0.0004933679 -390.60427 0 933300 -390.60427 -390.60427 0.0013176409 0.0013261894 0.0018044903 0.00082224292 -390.60427 0 933400 -390.60427 -390.60427 0.00026267491 0.00028607655 0.0002556627 0.00024628548 -390.60427 0 933500 -390.60427 -390.60427 -1.7606861e-07 -2.5952178e-07 -1.6786287e-07 -1.0082119e-07 -390.60427 0 933600 -390.60427 -390.60427 -2.3325157e-08 -2.0192019e-08 -2.5400767e-08 -2.4382686e-08 -390.60427 0 933622 -390.60427 -390.60427 7.2652285e-10 3.2543216e-09 -1.4796626e-09 4.0490954e-10 -390.60427 0 Loop time of 0.659897 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.603954408 -390.604273158 -390.604273158 Force two-norm initial, final = 0.206179 9.63272e-12 Force max component initial, final = 0.179269 3.9162e-12 Final line search alpha, max atom move = 1 3.9162e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53978 | 0.53978 | 0.53978 | 0.0 | 81.80 Neigh | 0.026327 | 0.026327 | 0.026327 | 0.0 | 3.99 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 3.46 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.14 Other | | 0.06986 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933622 -390.57996 -390.57996 120.00675 -1.2882163 74.919552 286.38893 -390.57996 0 933700 -390.58103 -390.58103 -25.583269 -33.630048 -11.055713 -32.064046 -390.58103 0 933800 -390.58106 -390.58106 4.1287883 1.839385 3.2244115 7.3225682 -390.58106 0 933900 -390.58106 -390.58106 -0.1269118 -0.20094876 0.228511 -0.40829765 -390.58106 0 934000 -390.58106 -390.58106 -0.67567095 -0.94654986 -0.58787786 -0.49258512 -390.58106 0 934100 -390.58106 -390.58106 -0.0011155154 -0.0071388604 0.011112653 -0.0073203392 -390.58106 0 934200 -390.58106 -390.58106 -0.034548208 -0.031712791 -0.043604461 -0.028327371 -390.58106 0 934300 -390.58106 -390.58106 -0.013842606 -0.02613038 0.0014950682 -0.016892505 -390.58106 0 934400 -390.58106 -390.58106 0.0045048215 0.0019543955 0.010528903 0.0010311656 -390.58106 0 934500 -390.58106 -390.58106 -3.0274532e-05 0.00014757704 -0.00024371009 5.3094533e-06 -390.58106 0 934511 -390.58106 -390.58106 -0.00083828918 -0.00091751347 -0.00073605102 -0.00086130306 -390.58106 0 Loop time of 0.574382 on 1 procs for 889 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.579959249 -390.581061326 -390.581061326 Force two-norm initial, final = 0.369402 1.76292e-06 Force max component initial, final = 0.344588 1.1043e-06 Final line search alpha, max atom move = 1 1.1043e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47048 | 0.47048 | 0.47048 | 0.0 | 81.91 Neigh | 0.024621 | 0.024621 | 0.024621 | 0.0 | 4.29 Comm | 0.01978 | 0.01978 | 0.01978 | 0.0 | 3.44 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.14 Other | | 0.05855 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934511 -390.55189 -390.55189 165.24016 54.599812 78.087637 363.03303 -390.55189 0 934600 -390.55343 -390.55343 -6.6268419 -7.3176779 -3.1823606 -9.380487 -390.55343 0 934700 -390.55344 -390.55344 1.2690474 1.1617281 -0.44062114 3.0860353 -390.55344 0 934800 -390.55345 -390.55345 -0.54671987 -0.82320939 -0.39809111 -0.41885912 -390.55345 0 934900 -390.55345 -390.55345 0.0045535086 -0.0053740681 0.027127143 -0.0080925486 -390.55345 0 935000 -390.55345 -390.55345 0.0027988121 -0.01291611 -0.13164291 0.15295546 -390.55345 0 935100 -390.55345 -390.55345 -0.0038883804 0.0010124714 -0.0048888893 -0.0077887234 -390.55345 0 935200 -390.55345 -390.55345 -0.025840015 -0.029719447 -0.013546749 -0.034253848 -390.55345 0 935205 -390.55345 -390.55345 0.018493294 0.0079553581 0.02461834 0.022906185 -390.55345 0 Loop time of 0.474173 on 1 procs for 694 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.551889472 -390.553445766 -390.553445766 Force two-norm initial, final = 0.467436 5.19989e-05 Force max component initial, final = 0.436893 2.96356e-05 Final line search alpha, max atom move = 1 2.96356e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38078 | 0.38078 | 0.38078 | 0.0 | 80.30 Neigh | 0.027595 | 0.027595 | 0.027595 | 0.0 | 5.82 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 3.54 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.14 Other | | 0.04822 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935205 -390.52435 -390.52435 187.30311 110.96374 72.251733 378.69385 -390.52435 0 935300 -390.52622 -390.52622 -20.658441 -21.292749 -18.35231 -22.330265 -390.52622 0 935400 -390.52625 -390.52625 1.2265315 -0.69295877 2.8867724 1.4857808 -390.52625 0 935500 -390.52626 -390.52626 0.768618 1.2643935 0.25208842 0.78937208 -390.52626 0 935600 -390.52626 -390.52626 -0.068678653 -0.044236491 -0.078982018 -0.082817449 -390.52626 0 935700 -390.52626 -390.52626 0.49498986 0.17891788 0.84282211 0.46322958 -390.52626 0 935800 -390.52626 -390.52626 0.03427617 0.030659958 0.05173321 0.020435343 -390.52626 0 935900 -390.52626 -390.52626 -0.0058230784 -0.02770494 0.0065762531 0.0036594518 -390.52626 0 936000 -390.52626 -390.52626 0.0012517584 0.0024524771 0.0011122919 0.00019050614 -390.52626 0 936100 -390.52626 -390.52626 0.0028251533 0.0013822836 0.0017372531 0.0053559233 -390.52626 0 936200 -390.52626 -390.52626 0.00070405981 0.00036913308 0.00112718 0.00061586636 -390.52626 0 936300 -390.52626 -390.52626 0.0013995413 0.0052190879 -7.9293361e-05 -0.00094117076 -390.52626 0 936400 -390.52626 -390.52626 -4.2905398e-06 1.3360886e-05 -4.0005344e-06 -2.2231971e-05 -390.52626 0 936500 -390.52626 -390.52626 -1.6147665e-08 4.4358745e-07 -1.0535944e-07 -3.86671e-07 -390.52626 0 936523 -390.52626 -390.52626 -9.7957504e-08 -1.2645897e-06 1.002476e-06 -3.175875e-08 -390.52626 0 Loop time of 0.894365 on 1 procs for 1318 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524349541 -390.526258461 -390.526258461 Force two-norm initial, final = 0.4978 1.94843e-09 Force max component initial, final = 0.455818 1.52248e-09 Final line search alpha, max atom move = 1 1.52248e-09 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7409 | 0.7409 | 0.7409 | 0.0 | 82.84 Neigh | 0.032704 | 0.032704 | 0.032704 | 0.0 | 3.66 Comm | 0.030375 | 0.030375 | 0.030375 | 0.0 | 3.40 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.03 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.13 Other | | 0.08893 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936523 -390.50151 -390.50151 211.99206 184.09496 72.725648 379.15556 -390.50151 0 936600 -390.50306 -390.50306 17.156175 32.11957 22.105719 -2.7567641 -390.50306 0 936700 -390.50314 -390.50314 -0.9475065 -1.6648385 0.31290759 -1.4905886 -390.50314 0 936800 -390.50314 -390.50314 0.039899703 -0.093618665 0.0037575076 0.20956027 -390.50314 0 936900 -390.50314 -390.50314 1.3782863 1.7200365 0.71824953 1.6965728 -390.50314 0 937000 -390.50314 -390.50314 0.050448777 0.075321533 0.017359522 0.058665274 -390.50314 0 937100 -390.50314 -390.50314 0.060431941 0.068457742 0.024977054 0.087861027 -390.50314 0 937200 -390.50314 -390.50314 0.016191971 0.01758291 0.030291905 0.0007010973 -390.50314 0 937300 -390.50314 -390.50314 -0.04404949 -0.023105195 -0.007616414 -0.10142686 -390.50314 0 937400 -390.50314 -390.50314 -0.044999455 -0.084007925 -0.052983317 0.0019928762 -390.50314 0 937500 -390.50314 -390.50314 -0.025167057 -0.035562026 -0.044195814 0.0042566689 -390.50314 0 937600 -390.50314 -390.50314 0.018288532 0.03075015 0.027431774 -0.0033163294 -390.50314 0 937691 -390.50314 -390.50314 -0.0093968927 -0.0098700519 -0.011755703 -0.0065649234 -390.50314 0 Loop time of 0.795716 on 1 procs for 1168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501510346 -390.5031435 -390.5031435 Force two-norm initial, final = 0.527615 2.60794e-05 Force max component initial, final = 0.456507 1.41611e-05 Final line search alpha, max atom move = 1 1.41611e-05 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63637 | 0.63637 | 0.63637 | 0.0 | 79.97 Neigh | 0.050157 | 0.050157 | 0.050157 | 0.0 | 6.30 Comm | 0.027881 | 0.027881 | 0.027881 | 0.0 | 3.50 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.14 Other | | 0.08001 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 152 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937691 -390.48559 -390.48559 222.20681 244.74225 66.475257 355.40292 -390.48559 0 937700 -390.48649 -390.48649 -48.719076 -32.756572 -94.440464 -18.960193 -390.48649 0 937800 -390.487 -390.487 -6.5337962 -19.690564 -10.374445 10.463621 -390.487 0 937900 -390.48701 -390.48701 -0.2174665 -1.087561 0.21258698 0.22257451 -390.48701 0 938000 -390.48702 -390.48702 -0.13208083 -0.0804067 -0.26011806 -0.055717735 -390.48702 0 938100 -390.48702 -390.48702 -0.10788627 -0.055161337 -0.21747058 -0.051026886 -390.48702 0 938200 -390.48702 -390.48702 -0.05311313 0.063583498 -0.15230697 -0.070615916 -390.48702 0 938286 -390.48702 -390.48702 -0.046796231 -0.069331427 -0.031951827 -0.03910544 -390.48702 0 Loop time of 0.580416 on 1 procs for 595 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.485587371 -390.487015902 -390.487015902 Force two-norm initial, final = 0.535465 0.0001104 Force max component initial, final = 0.428033 8.35028e-05 Final line search alpha, max atom move = 1 8.35028e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47104 | 0.47104 | 0.47104 | 0.0 | 81.16 Neigh | 0.049802 | 0.049802 | 0.049802 | 0.0 | 8.58 Comm | 0.016545 | 0.016545 | 0.016545 | 0.0 | 2.85 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.10 Other | | 0.04233 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938286 -390.47564 -390.47564 156.54618 152.22393 38.739203 278.6754 -390.47564 0 938300 -390.47611 -390.47611 31.431667 6.1292247 92.990711 -4.824934 -390.47611 0 938400 -390.47639 -390.47639 10.820395 14.0631 1.6232906 16.774795 -390.47639 0 938500 -390.47641 -390.47641 1.6547317 2.7559343 -1.3711899 3.5794506 -390.47641 0 938600 -390.47642 -390.47642 1.9154581 4.4497751 2.1256868 -0.82908773 -390.47642 0 938700 -390.47643 -390.47643 0.52715685 0.53053847 0.44676262 0.60416947 -390.47643 0 938800 -390.47643 -390.47643 0.30792375 0.16767037 0.56696711 0.18913378 -390.47643 0 938900 -390.47643 -390.47643 -0.18323963 -0.27192891 -0.23115444 -0.046635536 -390.47643 0 939000 -390.47643 -390.47643 -0.0042832088 -0.0029722716 -0.004643504 -0.0052338509 -390.47643 0 939100 -390.47643 -390.47643 0.0027023846 0.0020457171 0.0037628579 0.0022985789 -390.47643 0 939200 -390.47643 -390.47643 -0.001302553 -0.0014410777 -0.0033632388 0.00089665759 -390.47643 0 939207 -390.47643 -390.47643 0.0014893092 0.0025586178 0.00048811495 0.001421195 -390.47643 0 Loop time of 0.680269 on 1 procs for 921 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475641393 -390.476425394 -390.476425394 Force two-norm initial, final = 0.391602 3.79115e-06 Force max component initial, final = 0.33573 3.08274e-06 Final line search alpha, max atom move = 1 3.08274e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5161 | 0.5161 | 0.5161 | 0.0 | 75.87 Neigh | 0.072355 | 0.072355 | 0.072355 | 0.0 | 10.64 Comm | 0.024313 | 0.024313 | 0.024313 | 0.0 | 3.57 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.13 Other | | 0.0664 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939207 -390.46889 -390.46889 88.495981 51.237534 21.217452 193.03296 -390.46889 0 939300 -390.46924 -390.46924 7.5961146 6.0113446 3.3640508 13.412948 -390.46924 0 939400 -390.46926 -390.46926 1.6115871 1.2789919 2.3855311 1.1702384 -390.46926 0 939500 -390.46926 -390.46926 -1.152662 -1.9734905 -0.30326767 -1.1812277 -390.46926 0 939600 -390.46926 -390.46926 -0.037734535 0.11964509 -0.14474447 -0.088104222 -390.46926 0 939700 -390.46926 -390.46926 -0.010453255 -0.0080299173 -0.015637163 -0.0076926838 -390.46926 0 939775 -390.46926 -390.46926 -0.0022522989 -0.00096079849 -0.0019029962 -0.0038931019 -390.46926 0 Loop time of 0.417476 on 1 procs for 568 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468892847 -390.469259121 -390.469259121 Force two-norm initial, final = 0.245253 5.598e-06 Force max component initial, final = 0.232612 4.69097e-06 Final line search alpha, max atom move = 1 4.69097e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31944 | 0.31944 | 0.31944 | 0.0 | 76.52 Neigh | 0.040606 | 0.040606 | 0.040606 | 0.0 | 9.73 Comm | 0.015446 | 0.015446 | 0.015446 | 0.0 | 3.70 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.13 Other | | 0.04134 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939775 -390.46203 -390.46203 39.596637 4.7667494 3.6487273 110.37443 -390.46203 0 939800 -390.4621 -390.4621 -4.1826129 -4.7854977 -1.3480722 -6.4142689 -390.4621 0 939900 -390.46212 -390.46212 4.2991341 3.8868075 2.9441464 6.0664483 -390.46212 0 940000 -390.46212 -390.46212 0.40756157 1.1554534 -1.1483436 1.2155749 -390.46212 0 940100 -390.46213 -390.46213 -0.31063446 0.33091389 -0.75067419 -0.51214307 -390.46213 0 940200 -390.46213 -390.46213 -0.010709214 -0.014521621 -0.011590399 -0.0060156207 -390.46213 0 940300 -390.46213 -390.46213 -0.051238439 0.071873383 -0.030934264 -0.19465444 -390.46213 0 940400 -390.46213 -390.46213 0.018652801 -0.0051988522 0.035061281 0.026095973 -390.46213 0 940500 -390.46213 -390.46213 -0.0027419216 -0.0012937874 -0.0035555727 -0.0033764047 -390.46213 0 940600 -390.46213 -390.46213 2.0284139e-05 2.2700162e-05 8.3244586e-06 2.9827795e-05 -390.46213 0 940700 -390.46213 -390.46213 1.7764917e-07 1.0554185e-06 -7.5046105e-07 2.2799009e-07 -390.46213 0 940800 -390.46213 -390.46213 5.2315956e-08 2.6252149e-08 5.3100028e-08 7.759569e-08 -390.46213 0 940900 -390.46213 -390.46213 -6.6067609e-09 -1.9123645e-08 -9.2937568e-10 2.3273826e-10 -390.46213 0 940956 -390.46213 -390.46213 5.1695148e-10 5.3670326e-10 5.102764e-10 5.0387477e-10 -390.46213 0 Loop time of 0.803475 on 1 procs for 1181 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462033652 -390.462125995 -390.462125995 Force two-norm initial, final = 0.133929 2.55447e-12 Force max component initial, final = 0.133027 7.97584e-13 Final line search alpha, max atom move = 1 7.97584e-13 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67518 | 0.67518 | 0.67518 | 0.0 | 84.03 Neigh | 0.016538 | 0.016538 | 0.016538 | 0.0 | 2.06 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 3.27 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.14 Other | | 0.0841 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940956 -390.45498 -390.45498 12.192845 -17.751687 -4.9476694 59.27789 -390.45498 0 941000 -390.45501 -390.45501 -4.1998834 -4.2617727 -4.1816593 -4.1562182 -390.45501 0 941100 -390.45501 -390.45501 -1.2134133 4.3407562 -9.2300337 1.2490377 -390.45501 0 941200 -390.45501 -390.45501 0.078176386 0.10873052 0.0099775828 0.11582105 -390.45501 0 941300 -390.45501 -390.45501 -0.091558019 0.04552606 -0.28007249 -0.040127631 -390.45501 0 941400 -390.45501 -390.45501 0.0025627371 0.0011536445 0.0013993733 0.0051351936 -390.45501 0 941500 -390.45501 -390.45501 -0.00052609114 -0.00016662241 -0.00061838798 -0.00079326301 -390.45501 0 941600 -390.45501 -390.45501 -0.00017806795 9.0128961e-05 -0.0005757927 -4.8540114e-05 -390.45501 0 941700 -390.45501 -390.45501 1.8376534e-05 0.00012468477 -0.00024042192 0.00017086675 -390.45501 0 941757 -390.45501 -390.45501 2.3443617e-06 -8.3971305e-06 1.2763361e-05 2.6668548e-06 -390.45501 0 Loop time of 0.570132 on 1 procs for 801 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454976279 -390.455014087 -390.455014087 Force two-norm initial, final = 0.0763657 2.0232e-08 Force max component initial, final = 0.0714492 1.53849e-08 Final line search alpha, max atom move = 1 1.53849e-08 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4846 | 0.4846 | 0.4846 | 0.0 | 85.00 Neigh | 0.01113 | 0.01113 | 0.01113 | 0.0 | 1.95 Comm | 0.0181 | 0.0181 | 0.0181 | 0.0 | 3.17 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.13 Other | | 0.05542 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941757 -390.45079 -390.45079 -53.848729 -144.30686 -16.09787 -1.1414533 -390.45079 0 941800 -390.45095 -390.45095 -4.0221647 -2.767128 -6.0119198 -3.2874461 -390.45095 0 941900 -390.45095 -390.45095 0.81483486 1.0237352 0.42876256 0.99200681 -390.45095 0 942000 -390.45095 -390.45095 -0.038352661 0.0065215956 -0.073467826 -0.048111753 -390.45095 0 942100 -390.45095 -390.45095 0.093243713 0.085110538 0.14001357 0.054607036 -390.45095 0 942200 -390.45095 -390.45095 -0.0086788965 0.0013481657 -0.01632423 -0.011060625 -390.45095 0 942277 -390.45095 -390.45095 0.000967818 0.0029098404 0.0013711091 -0.0013774955 -390.45095 0 Loop time of 0.327159 on 1 procs for 520 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.450786564 -390.450951319 -390.450951319 Force two-norm initial, final = 0.180267 4.26983e-06 Force max component initial, final = 0.173944 3.50792e-06 Final line search alpha, max atom move = 1 3.50792e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27385 | 0.27385 | 0.27385 | 0.0 | 83.70 Neigh | 0.0067687 | 0.0067687 | 0.0067687 | 0.0 | 2.07 Comm | 0.01107 | 0.01107 | 0.01107 | 0.0 | 3.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.14 Other | | 0.03491 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942277 -390.45151 -390.45151 -81.696768 -194.30354 -25.441139 -25.345629 -390.45151 0 942300 -390.45184 -390.45184 -19.989554 -20.481349 -18.247755 -21.239557 -390.45184 0 942400 -390.45187 -390.45187 -1.7653849 -1.4890322 -5.6080049 1.8008823 -390.45187 0 942500 -390.45187 -390.45187 -0.10343303 0.15827861 -0.81237381 0.34379609 -390.45187 0 942600 -390.45187 -390.45187 -0.015454069 -0.03545683 -0.0062576251 -0.004647753 -390.45187 0 942700 -390.45187 -390.45187 -0.05850109 0.051796689 -0.14373385 -0.083566106 -390.45187 0 942800 -390.45187 -390.45187 0.0075267438 0.024842222 -0.014573431 0.01231144 -390.45187 0 942900 -390.45187 -390.45187 5.2264379e-05 -0.028900019 0.018472255 0.010584557 -390.45187 0 942950 -390.45187 -390.45187 0.0030364345 0.0087761329 -0.0079018827 0.0082350533 -390.45187 0 Loop time of 0.440763 on 1 procs for 673 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451510423 -390.451872588 -390.451872588 Force two-norm initial, final = 0.245978 1.90997e-05 Force max component initial, final = 0.234187 1.0579e-05 Final line search alpha, max atom move = 1 1.0579e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36614 | 0.36614 | 0.36614 | 0.0 | 83.07 Neigh | 0.012236 | 0.012236 | 0.012236 | 0.0 | 2.78 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 3.39 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.16 Other | | 0.04659 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942950 -390.45932 -390.45932 -74.655621 -168.97599 -28.541305 -26.449571 -390.45932 0 943000 -390.45981 -390.45981 -5.5641744 -8.8346856 -2.8735676 -4.9842701 -390.45981 0 943100 -390.45983 -390.45983 0.20898827 -0.13234458 0.040288597 0.7190208 -390.45983 0 943200 -390.45983 -390.45983 -0.070691254 0.21055406 -0.49957846 0.076950632 -390.45983 0 943300 -390.45983 -390.45983 0.17787672 0.18520775 0.22009998 0.12832243 -390.45983 0 943400 -390.45983 -390.45983 0.090295048 0.030379507 0.1006335 0.13987213 -390.45983 0 943500 -390.45983 -390.45983 -0.12691426 -0.047015573 -0.23103164 -0.10269557 -390.45983 0 943600 -390.45983 -390.45983 -0.024378285 -0.022902129 0.0025906138 -0.05282334 -390.45983 0 943700 -390.45983 -390.45983 -4.8711432e-05 -0.00029013958 0.00020025867 -5.6253384e-05 -390.45983 0 943800 -390.45983 -390.45983 -0.00037520583 -0.00034827775 -0.00050245736 -0.00027488237 -390.45983 0 943900 -390.45983 -390.45983 -1.2416662e-05 4.2593406e-05 -6.4152696e-05 -1.5690696e-05 -390.45983 0 944000 -390.45983 -390.45983 -0.0001858439 -0.0002319512 -0.00015706237 -0.00016851815 -390.45983 0 944003 -390.45983 -390.45983 5.1704222e-05 4.5478764e-05 6.8174785e-05 4.1459118e-05 -390.45983 0 Loop time of 1.24938 on 1 procs for 1053 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459324414 -390.459827003 -390.459827003 Force two-norm initial, final = 0.221355 1.20631e-07 Force max component initial, final = 0.203626 8.21356e-08 Final line search alpha, max atom move = 1 8.21356e-08 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99564 | 0.99564 | 0.99564 | 0.0 | 79.69 Neigh | 0.027177 | 0.027177 | 0.027177 | 0.0 | 2.18 Comm | 0.049255 | 0.049255 | 0.049255 | 0.0 | 3.94 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.09 Other | | 0.176 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944003 -390.47231 -390.47231 -62.481616 -103.56936 -26.690893 -57.18459 -390.47231 0 944100 -390.47288 -390.47288 3.1561284 -1.0877232 6.0284582 4.5276501 -390.47288 0 944200 -390.47288 -390.47288 -0.12484066 -0.11467413 -0.13511688 -0.12473096 -390.47288 0 944300 -390.47288 -390.47288 0.0029300822 -0.0051317256 0.037560323 -0.023638351 -390.47288 0 944400 -390.47288 -390.47288 0.0078812137 0.56016046 -0.83355973 0.2970429 -390.47288 0 944500 -390.47288 -390.47288 -0.02012408 -0.0048261601 -0.021865418 -0.033680661 -390.47288 0 944600 -390.47288 -390.47288 -0.0025754858 -0.007242056 -0.0034609482 0.0029765469 -390.47288 0 944700 -390.47288 -390.47288 0.0054134332 0.0031788559 0.0066257642 0.0064356794 -390.47288 0 944800 -390.47288 -390.47288 -0.0060865326 -0.0077587442 -0.0028451663 -0.0076556874 -390.47288 0 944900 -390.47288 -390.47288 -0.0013795693 -0.0011605801 -0.0027422698 -0.000235858 -390.47288 0 945000 -390.47288 -390.47288 -0.0018088374 -0.00079718089 -0.0021745553 -0.002454776 -390.47288 0 945100 -390.47288 -390.47288 -4.9857962e-05 0.00030166895 0.00054035698 -0.00099159982 -390.47288 0 945200 -390.47288 -390.47288 6.7279413e-07 7.5712721e-07 5.8203788e-07 6.792173e-07 -390.47288 0 945300 -390.47288 -390.47288 1.3211389e-07 1.8349084e-07 1.3615357e-07 7.6697262e-08 -390.47288 0 945322 -390.47288 -390.47288 1.0982855e-07 5.9155436e-08 8.5367791e-08 1.8496244e-07 -390.47288 0 Loop time of 1.04301 on 1 procs for 1319 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472309539 -390.472880951 -390.472880951 Force two-norm initial, final = 0.163975 2.56482e-10 Force max component initial, final = 0.124785 2.22836e-10 Final line search alpha, max atom move = 1 2.22836e-10 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89412 | 0.89412 | 0.89412 | 0.0 | 85.73 Neigh | 0.01533 | 0.01533 | 0.01533 | 0.0 | 1.47 Comm | 0.029259 | 0.029259 | 0.029259 | 0.0 | 2.81 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.12 Other | | 0.1028 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945322 -390.48687 -390.48687 -71.52606 -64.971632 -30.199597 -119.40695 -390.48687 0 945400 -390.48757 -390.48757 8.7688952 34.214512 1.1350355 -9.0428619 -390.48757 0 945500 -390.48758 -390.48758 2.1170469 0.66419528 3.6897511 1.9971943 -390.48758 0 945600 -390.48758 -390.48758 -0.0084835574 -0.010816601 -0.024287108 0.0096530368 -390.48758 0 945700 -390.48758 -390.48758 0.031132234 -0.0054972325 -0.012204597 0.11109853 -390.48758 0 945800 -390.48758 -390.48758 0.052557428 0.090977132 0.14878367 -0.082088513 -390.48758 0 945900 -390.48758 -390.48758 -0.052232844 -0.020501534 -0.068881519 -0.06731548 -390.48758 0 946000 -390.48758 -390.48758 0.016858391 0.031338549 0.020849153 -0.0016125287 -390.48758 0 946100 -390.48758 -390.48758 -0.00044569054 0.0011852758 -0.0023195289 -0.00020281851 -390.48758 0 946200 -390.48758 -390.48758 -0.00082902586 -0.00082841857 -0.00051817485 -0.0011404842 -390.48758 0 946300 -390.48758 -390.48758 -5.1006429e-06 -7.5576488e-06 -4.9966821e-06 -2.7475977e-06 -390.48758 0 946400 -390.48758 -390.48758 -4.7312388e-08 1.3454542e-07 9.401767e-08 -3.7050026e-07 -390.48758 0 946500 -390.48758 -390.48758 2.0451559e-08 7.1995142e-08 3.9724071e-08 -5.0364536e-08 -390.48758 0 946594 -390.48758 -390.48758 2.3036881e-09 1.8278907e-10 4.6544467e-09 2.0738284e-09 -390.48758 0 Loop time of 1.35595 on 1 procs for 1272 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486866054 -390.487580683 -390.487580683 Force two-norm initial, final = 0.183917 6.89142e-12 Force max component initial, final = 0.143849 5.60603e-12 Final line search alpha, max atom move = 1 5.60603e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1304 | 1.1304 | 1.1304 | 0.0 | 83.37 Neigh | 0.037537 | 0.037537 | 0.037537 | 0.0 | 2.77 Comm | 0.030636 | 0.030636 | 0.030636 | 0.0 | 2.26 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.10 Other | | 0.1558 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946594 -390.50001 -390.50001 -24.844292 -8.9251541 -19.707717 -45.900007 -390.50001 0 946600 -390.50031 -390.50031 -30.735808 -16.189354 -14.06861 -61.949459 -390.50031 0 946700 -390.50037 -390.50037 4.7506629 5.4898648 5.4208484 3.3412754 -390.50037 0 946800 -390.50037 -390.50037 0.79343806 0.68242497 0.93701016 0.76087904 -390.50037 0 946900 -390.50037 -390.50037 -0.071056722 -0.058660639 -0.051683298 -0.10282623 -390.50037 0 947000 -390.50037 -390.50037 -0.069349756 -0.0017277728 -0.057849567 -0.14847193 -390.50037 0 947100 -390.50037 -390.50037 -0.0093314374 -0.005426325 -0.012039554 -0.010528433 -390.50037 0 947200 -390.50037 -390.50037 -0.0035315915 -0.0053920331 0.00057894028 -0.0057816816 -390.50037 0 947300 -390.50037 -390.50037 0.00021209873 4.6171646e-05 0.0014529994 -0.0008628749 -390.50037 0 947342 -390.50037 -390.50037 0.00083826499 -0.0042571486 0.0053985373 0.0013734062 -390.50037 0 Loop time of 0.579153 on 1 procs for 748 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50000975 -390.50037099 -390.50037099 Force two-norm initial, final = 0.0840069 8.6443e-06 Force max component initial, final = 0.0552865 6.50207e-06 Final line search alpha, max atom move = 1 6.50207e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47843 | 0.47843 | 0.47843 | 0.0 | 82.61 Neigh | 0.0094244 | 0.0094244 | 0.0094244 | 0.0 | 1.63 Comm | 0.018553 | 0.018553 | 0.018553 | 0.0 | 3.20 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.14 Other | | 0.07181 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947342 -390.50905 -390.50905 -47.566232 -3.0292731 -16.815718 -122.8537 -390.50905 0 947400 -390.50941 -390.50941 -7.7122766 -5.1083163 -10.947435 -7.0810789 -390.50941 0 947500 -390.50943 -390.50943 -4.3237222 -2.0899811 -6.7905331 -4.0906524 -390.50943 0 947600 -390.50943 -390.50943 0.26367863 0.91365932 0.48188813 -0.60451155 -390.50943 0 947700 -390.50943 -390.50943 -0.090313281 -0.12028441 -0.15112272 0.00046728947 -390.50943 0 947800 -390.50944 -390.50944 -0.23245798 -0.18260879 -0.23334062 -0.28142454 -390.50944 0 947900 -390.50944 -390.50944 0.068039748 0.17676114 0.019422729 0.0079353721 -390.50944 0 948000 -390.50944 -390.50944 -0.0021723868 -0.0034384273 5.695185e-05 -0.0031356851 -390.50944 0 948100 -390.50944 -390.50944 0.00063220756 0.0014885931 -0.00056824557 0.00097627515 -390.50944 0 948200 -390.50944 -390.50944 5.5823148e-06 3.2114035e-06 1.7412413e-05 -3.8768718e-06 -390.50944 0 948300 -390.50944 -390.50944 4.1447175e-05 3.5659689e-05 4.8481178e-05 4.0200658e-05 -390.50944 0 948337 -390.50944 -390.50944 -6.862183e-07 -2.6971099e-06 3.0905321e-06 -2.4520771e-06 -390.50944 0 Loop time of 0.858327 on 1 procs for 995 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509054704 -390.509435066 -390.509435066 Force two-norm initial, final = 0.154901 1.23639e-08 Force max component initial, final = 0.147966 3.80679e-09 Final line search alpha, max atom move = 1 3.80679e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72504 | 0.72504 | 0.72504 | 0.0 | 84.47 Neigh | 0.015016 | 0.015016 | 0.015016 | 0.0 | 1.75 Comm | 0.024682 | 0.024682 | 0.024682 | 0.0 | 2.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.12 Other | | 0.09236 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948337 -390.51217 -390.51217 1.1870982 40.42072 -1.4760638 -35.383362 -390.51217 0 948400 -390.51218 -390.51218 2.4170618 -0.37667434 2.6299647 4.9978951 -390.51218 0 948500 -390.51218 -390.51218 -0.16333368 -0.12759772 -0.31207451 -0.050328822 -390.51218 0 948600 -390.51218 -390.51218 -0.033587699 -0.018626337 -0.0030291292 -0.079107631 -390.51218 0 948700 -390.51218 -390.51218 -0.023239856 -0.014509544 -0.025160863 -0.030049161 -390.51218 0 948744 -390.51218 -390.51218 -0.0054564234 -0.0057043064 -0.00628249 -0.0043824739 -390.51218 0 Loop time of 0.279416 on 1 procs for 407 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51216602 -390.512178608 -390.512178608 Force two-norm initial, final = 0.0648407 1.23346e-05 Force max component initial, final = 0.0486755 7.56539e-06 Final line search alpha, max atom move = 1 7.56539e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23051 | 0.23051 | 0.23051 | 0.0 | 82.50 Neigh | 0.0076563 | 0.0076563 | 0.0076563 | 0.0 | 2.74 Comm | 0.009903 | 0.009903 | 0.009903 | 0.0 | 3.54 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.14 Other | | 0.03087 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14462 Ave neighs/atom = 124.672 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948744 -390.50365 -390.50365 23.10426 47.157948 15.532548 6.6222847 -390.50365 0 948800 -390.50385 -390.50385 3.7373215 4.9972799 5.1497801 1.0649047 -390.50385 0 948900 -390.50385 -390.50385 0.15871578 0.16105904 0.14647563 0.16861268 -390.50385 0 949000 -390.50385 -390.50385 -0.080493907 0.0036964483 -0.22601719 -0.019160983 -390.50385 0 949100 -390.50385 -390.50385 -0.0028693048 -0.056887489 -0.018633216 0.06691279 -390.50385 0 949200 -390.50385 -390.50385 0.0028228826 0.0012793051 0.014665361 -0.0074760186 -390.50385 0 949220 -390.50385 -390.50385 0.004944011 0.035961775 -0.0093153049 -0.011814437 -390.50385 0 Loop time of 0.337794 on 1 procs for 476 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50364936 -390.503854495 -390.503854495 Force two-norm initial, final = 0.0776609 5.09136e-05 Force max component initial, final = 0.0567877 4.33064e-05 Final line search alpha, max atom move = 1 4.33064e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27169 | 0.27169 | 0.27169 | 0.0 | 80.43 Neigh | 0.017111 | 0.017111 | 0.017111 | 0.0 | 5.07 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 3.55 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.14 Other | | 0.03644 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949220 -390.48358 -390.48358 56.841525 60.525424 34.234656 75.764494 -390.48358 0 949300 -390.48451 -390.48451 -6.7301321 -10.388927 -2.3999381 -7.4015308 -390.48451 0 949400 -390.48452 -390.48452 -1.8080093 -1.33675 -2.0181902 -2.0690877 -390.48452 0 949500 -390.48452 -390.48452 0.2725937 0.1869917 0.39561833 0.23517108 -390.48452 0 949600 -390.48452 -390.48452 0.021751667 -0.0075990368 0.1975831 -0.12472906 -390.48452 0 949700 -390.48452 -390.48452 -0.019296623 -0.001501775 -0.0067578639 -0.049630229 -390.48452 0 949800 -390.48452 -390.48452 -0.0047650834 -0.016703483 -0.007806829 0.010215061 -390.48452 0 949860 -390.48452 -390.48452 0.023419926 -0.0056148593 0.056029461 0.019845178 -390.48452 0 Loop time of 0.489573 on 1 procs for 640 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483577139 -390.484521354 -390.484521354 Force two-norm initial, final = 0.159828 7.21882e-05 Force max component initial, final = 0.0912414 6.74828e-05 Final line search alpha, max atom move = 1 6.74828e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40727 | 0.40727 | 0.40727 | 0.0 | 83.19 Neigh | 0.013143 | 0.013143 | 0.013143 | 0.0 | 2.68 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 3.08 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.14 Other | | 0.0533 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949860 -390.45486 -390.45486 146.27613 100.49099 68.550739 269.78667 -390.45486 0 949900 -390.45725 -390.45725 34.04884 66.47607 40.991678 -5.3212289 -390.45725 0 950000 -390.45752 -390.45752 6.861977 18.109683 9.7468303 -7.2705828 -390.45752 0 950100 -390.45757 -390.45757 1.4033276 4.3021266 -0.043942383 -0.048201275 -390.45757 0 950200 -390.45758 -390.45758 1.4562884 0.0016403473 2.8514735 1.5157513 -390.45758 0 950300 -390.45758 -390.45758 0.06101791 0.06344928 0.013943845 0.1056606 -390.45758 0 950400 -390.45758 -390.45758 0.048896004 0.050428399 0.048844909 0.047414702 -390.45758 0 950500 -390.45758 -390.45758 0.062104327 -0.016793871 -0.12270171 0.32580857 -390.45758 0 950600 -390.45758 -390.45758 -0.00055743111 -0.038862253 0.0050969785 0.032092981 -390.45758 0 950700 -390.45758 -390.45758 0.0096967765 0.014238661 0.0025953412 0.012256327 -390.45758 0 950781 -390.45758 -390.45758 -0.001138343 -0.00090201972 -0.0011414324 -0.0013715768 -390.45758 0 Loop time of 0.795109 on 1 procs for 921 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454855992 -390.457577871 -390.457577871 Force two-norm initial, final = 0.389429 2.82718e-06 Force max component initial, final = 0.324943 1.65182e-06 Final line search alpha, max atom move = 1 1.65182e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60047 | 0.60047 | 0.60047 | 0.0 | 75.52 Neigh | 0.066993 | 0.066993 | 0.066993 | 0.0 | 8.43 Comm | 0.042373 | 0.042373 | 0.042373 | 0.0 | 5.33 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.12 Other | | 0.08415 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 181 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950781 -390.42412 -390.42412 218.25376 139.12631 106.75567 408.8793 -390.42412 0 950800 -390.42757 -390.42757 168.56981 167.61714 153.04604 185.04626 -390.42757 0 950900 -390.42856 -390.42856 0.17890156 6.3274719 -0.18298488 -5.6077824 -390.42856 0 951000 -390.4287 -390.4287 40.165736 43.559024 5.7576071 71.180577 -390.4287 0 951100 -390.42871 -390.42871 0.4420256 0.59180395 0.49035427 0.24391858 -390.42871 0 951200 -390.42871 -390.42871 -0.028240312 0.049424273 -0.048348363 -0.085796844 -390.42871 0 951300 -390.42871 -390.42871 0.31386777 0.40250534 0.19891169 0.34018628 -390.42871 0 951400 -390.42871 -390.42871 0.075778029 0.030840762 0.21002799 -0.01353466 -390.42871 0 951500 -390.42871 -390.42871 -0.18839434 -0.15335418 -0.3275252 -0.084303624 -390.42871 0 951600 -390.42871 -390.42871 -0.029890751 -0.047196628 -0.064701931 0.022226307 -390.42871 0 951700 -390.42871 -390.42871 -0.0036616545 -0.0030705395 -0.011023255 0.0031088309 -390.42871 0 951796 -390.42871 -390.42871 0.03032161 0.029042793 0.019336116 0.04258592 -390.42871 0 Loop time of 0.788846 on 1 procs for 1015 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424118947 -390.42871337 -390.42871337 Force two-norm initial, final = 0.570042 6.86107e-05 Force max component initial, final = 0.492653 5.13068e-05 Final line search alpha, max atom move = 1 5.13068e-05 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56791 | 0.56791 | 0.56791 | 0.0 | 71.99 Neigh | 0.1163 | 0.1163 | 0.1163 | 0.0 | 14.74 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 3.54 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.13 Other | | 0.07555 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 211 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951796 -390.39727 -390.39727 200.01395 82.984587 81.231794 435.82546 -390.39727 0 951800 -390.39758 -390.39758 337.89674 101.68869 330.02322 581.9783 -390.39758 0 951900 -390.4011 -390.4011 -65.597043 -62.012011 -57.213442 -77.565678 -390.4011 0 952000 -390.40117 -390.40117 -6.8774111 -6.1911774 -6.9946199 -7.4464359 -390.40117 0 952100 -390.40119 -390.40119 -1.3979739 -4.6425314 -0.77640959 1.2250193 -390.40119 0 952200 -390.4012 -390.4012 0.029072871 0.028243523 -0.16768106 0.22665615 -390.4012 0 952300 -390.4012 -390.4012 -0.040886943 -0.028657785 -0.057869002 -0.036134044 -390.4012 0 952400 -390.4012 -390.4012 -0.071344288 -0.06170737 -0.16328635 0.010960853 -390.4012 0 952500 -390.4012 -390.4012 -0.0080704071 -0.093176752 -0.048462472 0.117428 -390.4012 0 952600 -390.4012 -390.4012 0.01220904 0.00037043718 0.010629966 0.025626716 -390.4012 0 952700 -390.4012 -390.4012 0.0035264827 0.0044188608 0.012372908 -0.0062123206 -390.4012 0 952800 -390.4012 -390.4012 0.00070115185 0.0016165342 0.0010567625 -0.00056984111 -390.4012 0 952855 -390.4012 -390.4012 -0.00065722477 -0.00066628563 -0.0011299213 -0.00017546737 -390.4012 0 Loop time of 1.00766 on 1 procs for 1059 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.397267763 -390.401195473 -390.401195473 Force two-norm initial, final = 0.577612 1.59949e-06 Force max component initial, final = 0.525414 1.36269e-06 Final line search alpha, max atom move = 1 1.36269e-06 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74357 | 0.74357 | 0.74357 | 0.0 | 73.79 Neigh | 0.086997 | 0.086997 | 0.086997 | 0.0 | 8.63 Comm | 0.04687 | 0.04687 | 0.04687 | 0.0 | 4.65 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.11 Other | | 0.1289 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 248 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952855 -390.37072 -390.37072 208.28752 102.70389 87.644321 434.51435 -390.37072 0 952900 -390.37444 -390.37444 -101.75274 0.73995046 -1.496899 -304.50128 -390.37444 0 953000 -390.37471 -390.37471 2.6260964 3.8425 2.3904892 1.6453001 -390.37471 0 953100 -390.37478 -390.37478 9.9767079 19.184492 8.6911739 2.0544581 -390.37478 0 953200 -390.37479 -390.37479 0.90284727 0.34675024 1.0758008 1.2859908 -390.37479 0 953300 -390.37479 -390.37479 -0.96441218 -1.3380288 -0.4130527 -1.1421551 -390.37479 0 953400 -390.37479 -390.37479 0.4239647 0.52079489 0.44787172 0.30322749 -390.37479 0 953500 -390.37479 -390.37479 0.030894068 0.04865551 0.037331442 0.0066952527 -390.37479 0 953600 -390.37479 -390.37479 0.005688502 0.019048078 -0.030068344 0.028085772 -390.37479 0 953700 -390.37479 -390.37479 -0.0041610999 -0.0053970375 -0.0050471887 -0.0020390736 -390.37479 0 953800 -390.37479 -390.37479 0.0017311591 0.002231348 0.0022780415 0.00068408778 -390.37479 0 953900 -390.37479 -390.37479 0.00080851533 0.00027135112 0.0012559668 0.00089822803 -390.37479 0 953953 -390.37479 -390.37479 -2.9091659e-06 -5.980652e-05 3.4277353e-05 1.6801669e-05 -390.37479 0 Loop time of 1.01977 on 1 procs for 1098 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.370716439 -390.374787376 -390.374787376 Force two-norm initial, final = 0.582764 8.76477e-08 Force max component initial, final = 0.524004 7.21582e-08 Final line search alpha, max atom move = 1 7.21582e-08 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82924 | 0.82924 | 0.82924 | 0.0 | 81.32 Neigh | 0.072821 | 0.072821 | 0.072821 | 0.0 | 7.14 Comm | 0.030735 | 0.030735 | 0.030735 | 0.0 | 3.01 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.12 Other | | 0.08558 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 197 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953953 -390.34847 -390.34847 226.7539 132.3521 103.46689 444.4427 -390.34847 0 954000 -390.35191 -390.35191 18.323305 -48.048114 16.353744 86.664284 -390.35191 0 954100 -390.35219 -390.35219 -4.8596418 4.4327349 -2.2077962 -16.803864 -390.35219 0 954200 -390.35223 -390.35223 -14.866369 -10.095752 -15.843934 -18.65942 -390.35223 0 954300 -390.35226 -390.35226 -0.20834515 -0.24449065 -0.077924863 -0.30261992 -390.35226 0 954400 -390.35226 -390.35226 0.072295914 0.020893437 0.047709598 0.14828471 -390.35226 0 954500 -390.35226 -390.35226 0.14546011 0.0051347774 0.033285416 0.39796014 -390.35226 0 954600 -390.35226 -390.35226 -0.5887752 -0.17248852 -0.60177924 -0.99205783 -390.35226 0 954700 -390.35226 -390.35226 0.54241346 0.30415539 1.5494516 -0.22636655 -390.35226 0 954800 -390.35226 -390.35226 -0.020922185 -0.012508294 -0.055674639 0.0054163761 -390.35226 0 954900 -390.35226 -390.35226 -0.013034824 -0.025000935 -0.012857221 -0.001246317 -390.35226 0 955000 -390.35226 -390.35226 0.00054015329 -0.0093190684 0.0042299098 0.0067096184 -390.35226 0 955100 -390.35226 -390.35226 -0.0014368745 -0.0050698418 0.0036032387 -0.0028440203 -390.35226 0 955200 -390.35226 -390.35226 -0.007897021 -0.02680049 0.00089396341 0.0022154632 -390.35226 0 955276 -390.35226 -390.35226 -0.0013187586 -0.0013130768 -0.0031601568 0.00051695763 -390.35226 0 Loop time of 1.08759 on 1 procs for 1323 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348465895 -390.352255871 -390.352255871 Force two-norm initial, final = 0.605174 5.03331e-06 Force max component initial, final = 0.536212 3.81416e-06 Final line search alpha, max atom move = 1 3.81416e-06 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83357 | 0.83357 | 0.83357 | 0.0 | 76.64 Neigh | 0.092889 | 0.092889 | 0.092889 | 0.0 | 8.54 Comm | 0.037878 | 0.037878 | 0.037878 | 0.0 | 3.48 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.03 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.13 Other | | 0.1216 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 253 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955276 -390.33119 -390.33119 165.65291 53.26817 78.134395 365.55617 -390.33119 0 955300 -390.33351 -390.33351 -75.568398 -100.04143 -61.702792 -64.960976 -390.33351 0 955400 -390.33385 -390.33385 6.0850316 2.8742492 6.1157601 9.2650856 -390.33385 0 955500 -390.33392 -390.33392 -0.78503064 -1.3753996 -1.333328 0.35363563 -390.33392 0 955600 -390.33392 -390.33392 -0.30186068 -0.043064988 -0.21023918 -0.65227786 -390.33392 0 955700 -390.33392 -390.33392 -0.78921516 -1.1514283 -1.4300487 0.21383154 -390.33392 0 955800 -390.33392 -390.33392 0.53971947 0.11169198 0.98620616 0.52126028 -390.33392 0 955900 -390.33392 -390.33392 -0.27746504 -0.27060682 -0.21021676 -0.35157154 -390.33392 0 955958 -390.33392 -390.33392 -0.016962964 -0.0067928704 -0.039324252 -0.0047717689 -390.33392 0 Loop time of 0.559351 on 1 procs for 682 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331192894 -390.333918774 -390.333918774 Force two-norm initial, final = 0.483728 6.13575e-05 Force max component initial, final = 0.441207 4.74758e-05 Final line search alpha, max atom move = 1 4.74758e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40908 | 0.40908 | 0.40908 | 0.0 | 73.14 Neigh | 0.070926 | 0.070926 | 0.070926 | 0.0 | 12.68 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 3.89 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.13 Other | | 0.05669 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 197 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955958 -390.3283 -390.3283 -16.691606 -7.1094537 -69.995247 27.029882 -390.3283 0 956000 -390.32834 -390.32834 -4.2135065 -10.042413 -4.0862073 1.4881007 -390.32834 0 956100 -390.32834 -390.32834 -0.30920815 -0.38331977 -0.33296705 -0.21133762 -390.32834 0 956200 -390.32834 -390.32834 -0.14594922 -0.37782111 0.10365937 -0.16368593 -390.32834 0 956300 -390.32834 -390.32834 -0.16710534 -0.18496416 -0.29742071 -0.018931158 -390.32834 0 956400 -390.32834 -390.32834 0.012792924 -0.032599632 0.0061657008 0.064812702 -390.32834 0 956500 -390.32834 -390.32834 0.012128008 0.00016561389 0.036778417 -0.00056000593 -390.32834 0 956600 -390.32834 -390.32834 0.03394135 0.015466944 0.039625954 0.046731152 -390.32834 0 956692 -390.32834 -390.32834 -0.0046961703 -0.0080692649 -0.0020468218 -0.0039724241 -390.32834 0 Loop time of 0.560957 on 1 procs for 734 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.328302764 -390.328337208 -390.328337208 Force two-norm initial, final = 0.0926105 1.50435e-05 Force max component initial, final = 0.0845082 9.74204e-06 Final line search alpha, max atom move = 1 9.74204e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4677 | 0.4677 | 0.4677 | 0.0 | 83.38 Neigh | 0.010697 | 0.010697 | 0.010697 | 0.0 | 1.91 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 3.38 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.15 Other | | 0.0626 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956692 -390.30925 -390.30925 160.92031 50.159107 79.963346 352.63848 -390.30925 0 956700 -390.31085 -390.31085 67.920127 99.122304 55.354755 49.283322 -390.31085 0 956800 -390.3114 -390.3114 -14.827615 -20.483026 -13.91516 -10.084659 -390.3114 0 956900 -390.31146 -390.31146 7.5792317 13.75434 6.6473303 2.3360246 -390.31146 0 957000 -390.31146 -390.31146 0.58681756 0.47855481 0.58877103 0.69312684 -390.31146 0 957100 -390.31146 -390.31146 -0.013399705 -0.46063224 -0.067698798 0.48813192 -390.31146 0 957200 -390.31146 -390.31146 -0.099372856 -0.21582957 -0.39176864 0.30947963 -390.31146 0 957300 -390.31146 -390.31146 -0.030432858 -0.021653472 -0.026601936 -0.043043166 -390.31146 0 957400 -390.31146 -390.31146 0.011346705 0.021749798 0.0035613611 0.008728956 -390.31146 0 957500 -390.31146 -390.31146 0.00022329095 0.026729234 0.029271847 -0.055331208 -390.31146 0 957600 -390.31146 -390.31146 -0.0025244424 -0.0025042782 0.00034524781 -0.0054142967 -390.31146 0 957659 -390.31146 -390.31146 0.013471684 0.017372989 0.017280392 0.0057616709 -390.31146 0 Loop time of 1.0363 on 1 procs for 967 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309246512 -390.311461139 -390.311461139 Force two-norm initial, final = 0.465546 3.15021e-05 Force max component initial, final = 0.425751 2.09818e-05 Final line search alpha, max atom move = 1 2.09818e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76968 | 0.76968 | 0.76968 | 0.0 | 74.27 Neigh | 0.098482 | 0.098482 | 0.098482 | 0.0 | 9.50 Comm | 0.042488 | 0.042488 | 0.042488 | 0.0 | 4.10 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.10 Other | | 0.1245 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 254 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957659 -390.29524 -390.29524 133.44026 58.842108 38.928751 302.54993 -390.29524 0 957700 -390.29666 -390.29666 86.831329 190.91364 80.036445 -10.456101 -390.29666 0 957800 -390.2968 -390.2968 -7.0241593 -3.7561214 -9.9270262 -7.3893302 -390.2968 0 957900 -390.29681 -390.29681 3.4213745 5.7928145 3.1146151 1.3566939 -390.29681 0 958000 -390.29682 -390.29682 1.77849 2.3060383 1.7229465 1.3064852 -390.29682 0 958100 -390.29682 -390.29682 1.9977479 1.0113354 2.9118424 2.070066 -390.29682 0 958200 -390.29682 -390.29682 0.22282278 0.42958251 0.24519885 -0.0063130082 -390.29682 0 958300 -390.29682 -390.29682 0.1369273 0.27557335 -0.14275628 0.27796483 -390.29682 0 958400 -390.29682 -390.29682 0.0049867121 -0.034253727 0.096521725 -0.047307862 -390.29682 0 958500 -390.29682 -390.29682 -0.017083227 -0.047436925 0.030626664 -0.034439421 -390.29682 0 958600 -390.29682 -390.29682 0.004979081 0.0087153968 0.0056896196 0.00053222651 -390.29682 0 958700 -390.29682 -390.29682 0.00021709937 0.00034838092 0.00026788636 3.5030832e-05 -390.29682 0 958800 -390.29682 -390.29682 1.8498858e-06 -6.9479284e-06 -1.7858505e-05 3.0356091e-05 -390.29682 0 958900 -390.29682 -390.29682 6.1897952e-10 -1.7449518e-08 5.1215294e-10 1.8794303e-08 -390.29682 0 958904 -390.29682 -390.29682 -6.4687879e-09 -3.7838774e-08 -1.791669e-08 3.6349101e-08 -390.29682 0 Loop time of 1.11529 on 1 procs for 1245 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295238417 -390.296821692 -390.296821692 Force two-norm initial, final = 0.396193 8.40838e-11 Force max component initial, final = 0.365378 4.57077e-11 Final line search alpha, max atom move = 1 4.57077e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87192 | 0.87192 | 0.87192 | 0.0 | 78.18 Neigh | 0.10337 | 0.10337 | 0.10337 | 0.0 | 9.27 Comm | 0.03191 | 0.03191 | 0.03191 | 0.0 | 2.86 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.11 Other | | 0.1066 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 189 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958904 -390.28313 -390.28313 115.2352 73.997866 23.484897 248.22283 -390.28313 0 959000 -390.28419 -390.28419 -16.961522 -23.741808 -16.361365 -10.781393 -390.28419 0 959100 -390.28423 -390.28423 -0.70426734 -4.0998719 -0.060509469 2.0475794 -390.28423 0 959200 -390.28424 -390.28424 2.8795364 2.0914335 3.0836488 3.4635269 -390.28424 0 959300 -390.28425 -390.28425 0.68781722 -2.9493856 1.4520391 3.5607982 -390.28425 0 959400 -390.28425 -390.28425 -1.8077887 -2.0789355 -1.885186 -1.4592447 -390.28425 0 959500 -390.28425 -390.28425 -0.042186519 0.36791932 -0.12898613 -0.36549275 -390.28425 0 959600 -390.28425 -390.28425 0.04317303 0.23294119 -0.25855962 0.15513753 -390.28425 0 959700 -390.28425 -390.28425 0.014361801 0.052656723 0.033871641 -0.043442961 -390.28425 0 959800 -390.28425 -390.28425 -0.0004297551 -0.0043782915 0.00489812 -0.0018090938 -390.28425 0 959900 -390.28425 -390.28425 -0.0060631048 -0.0073627573 -0.0076977906 -0.0031287665 -390.28425 0 959957 -390.28425 -390.28425 0.0011337474 0.00096147527 0.0016366672 0.00080309975 -390.28425 0 Loop time of 0.768227 on 1 procs for 1053 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283134001 -390.284250461 -390.284250461 Force two-norm initial, final = 0.331357 3.73375e-06 Force max component initial, final = 0.299842 1.97754e-06 Final line search alpha, max atom move = 1 1.97754e-06 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56876 | 0.56876 | 0.56876 | 0.0 | 74.04 Neigh | 0.092811 | 0.092811 | 0.092811 | 0.0 | 12.08 Comm | 0.03016 | 0.03016 | 0.03016 | 0.0 | 3.93 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.13 Other | | 0.07531 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 288 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959957 -390.2735 -390.2735 114.72564 105.07462 31.966782 207.13552 -390.2735 0 960000 -390.27418 -390.27418 29.729467 47.816934 25.737405 15.634061 -390.27418 0 960100 -390.27422 -390.27422 3.8080213 6.6917535 3.3378111 1.3944991 -390.27422 0 960200 -390.27424 -390.27424 -3.1291879 -1.5930612 -3.700135 -4.0943676 -390.27424 0 960300 -390.27424 -390.27424 -6.9013513 -10.600817 -6.4648336 -3.6384037 -390.27424 0 960400 -390.27424 -390.27424 0.51928124 -0.59212637 0.81167169 1.3382984 -390.27424 0 960500 -390.27424 -390.27424 0.052181454 -0.10442279 0.022690502 0.23827665 -390.27424 0 960600 -390.27424 -390.27424 0.012725472 0.08094052 0.00231697 -0.045081074 -390.27424 0 960664 -390.27424 -390.27424 0.026847977 0.028950231 0.032504296 0.019089403 -390.27424 0 Loop time of 0.502665 on 1 procs for 707 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273499416 -390.274244136 -390.274244136 Force two-norm initial, final = 0.295934 6.21658e-05 Force max component initial, final = 0.250265 3.92812e-05 Final line search alpha, max atom move = 1 3.92812e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36283 | 0.36283 | 0.36283 | 0.0 | 72.18 Neigh | 0.072229 | 0.072229 | 0.072229 | 0.0 | 14.37 Comm | 0.019796 | 0.019796 | 0.019796 | 0.0 | 3.94 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.04707 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14411 ave 14411 max 14411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14411 Ave neighs/atom = 124.233 Neighbor list builds = 212 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960664 -390.267 -390.267 121.48075 149.10481 39.39207 175.94539 -390.267 0 960700 -390.26745 -390.26745 -48.655195 -51.260942 -45.344801 -49.359843 -390.26745 0 960800 -390.26747 -390.26747 -4.0558649 -21.933568 4.7777914 4.9881825 -390.26747 0 960900 -390.26748 -390.26748 -0.47664089 -0.82246136 -0.36548031 -0.241981 -390.26748 0 961000 -390.26748 -390.26748 -0.32355769 -0.58431126 -0.23131814 -0.15504366 -390.26748 0 961100 -390.26748 -390.26748 -0.027030627 -0.03054167 -0.04844781 -0.0021024013 -390.26748 0 961200 -390.26748 -390.26748 0.073653294 0.036909247 0.048578149 0.13547249 -390.26748 0 961300 -390.26748 -390.26748 0.010760961 -0.0071376375 0.020689417 0.018731104 -390.26748 0 961400 -390.26748 -390.26748 0.0019106234 0.0030523803 0.00083687208 0.0018426178 -390.26748 0 961500 -390.26748 -390.26748 0.00096633791 0.0010652787 0.00064234494 0.0011913901 -390.26748 0 961600 -390.26748 -390.26748 0.0014404626 0.0014029593 0.0012493369 0.0016690916 -390.26748 0 961700 -390.26748 -390.26748 3.8182552e-05 -0.00023172517 0.00012040478 0.00022586804 -390.26748 0 961800 -390.26748 -390.26748 -1.2110688e-05 -1.5774013e-05 -2.1820978e-05 1.2629263e-06 -390.26748 0 961900 -390.26748 -390.26748 -1.1660525e-09 2.4006981e-08 -5.5596466e-08 2.8091328e-08 -390.26748 0 961929 -390.26748 -390.26748 5.8111338e-09 -3.7352359e-10 -4.4089563e-09 2.2215881e-08 -390.26748 0 Loop time of 0.803485 on 1 procs for 1265 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26699701 -390.267483803 -390.267483803 Force two-norm initial, final = 0.291253 2.83736e-11 Force max component initial, final = 0.212619 2.68476e-11 Final line search alpha, max atom move = 1 2.68476e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65232 | 0.65232 | 0.65232 | 0.0 | 81.19 Neigh | 0.036887 | 0.036887 | 0.036887 | 0.0 | 4.59 Comm | 0.029429 | 0.029429 | 0.029429 | 0.0 | 3.66 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.13 Other | | 0.08354 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961929 -390.26451 -390.26451 110.16509 166.19413 27.576362 136.72477 -390.26451 0 962000 -390.26478 -390.26478 -20.762499 -29.047819 -9.8643388 -23.375339 -390.26478 0 962100 -390.2648 -390.2648 1.187078 3.5268375 -2.6280347 2.6624312 -390.2648 0 962200 -390.2648 -390.2648 0.99614381 0.4354419 2.8375878 -0.28459826 -390.2648 0 962300 -390.2648 -390.2648 -0.11802602 -0.090380685 -0.17805878 -0.0856386 -390.2648 0 962400 -390.2648 -390.2648 -0.25435505 -0.35393367 -0.3852167 -0.023914794 -390.2648 0 962436 -390.2648 -390.2648 -0.014188723 -0.0070533677 0.0057396165 -0.041252418 -390.2648 0 Loop time of 0.348222 on 1 procs for 507 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264512978 -390.264804849 -390.264804849 Force two-norm initial, final = 0.267164 5.72875e-05 Force max component initial, final = 0.200864 4.98626e-05 Final line search alpha, max atom move = 1 4.98626e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27721 | 0.27721 | 0.27721 | 0.0 | 79.61 Neigh | 0.02354 | 0.02354 | 0.02354 | 0.0 | 6.76 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 3.48 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.13 Other | | 0.03481 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962436 -390.26429 -390.26429 -3.1171162 -1.6760431 -17.9215 10.246195 -390.26429 0 962500 -390.2643 -390.2643 1.6572722 2.7809692 -1.0246425 3.2154898 -390.2643 0 962600 -390.2643 -390.2643 0.051200763 0.049863285 0.0083635049 0.095375498 -390.2643 0 962700 -390.2643 -390.2643 -0.0021429662 0.048205788 -0.017979311 -0.036655375 -390.2643 0 962800 -390.2643 -390.2643 -0.016633137 -0.013804792 -0.014390631 -0.021703989 -390.2643 0 962900 -390.2643 -390.2643 -0.0089333844 -0.0073074657 -0.0077522974 -0.01174039 -390.2643 0 963000 -390.2643 -390.2643 0.0014637623 0.0070213066 -0.0016157732 -0.0010142466 -390.2643 0 963100 -390.2643 -390.2643 0.0077953357 0.011856887 0.010802165 0.00072695579 -390.2643 0 963200 -390.2643 -390.2643 -0.0003626332 -0.0010835333 0.00084292091 -0.00084728723 -390.2643 0 963236 -390.2643 -390.2643 -0.0028414969 -0.0015720978 -0.0054633425 -0.0014890505 -390.2643 0 Loop time of 0.500406 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264294576 -390.26429998 -390.26429998 Force two-norm initial, final = 0.0258383 7.22167e-06 Force max component initial, final = 0.021664 6.60443e-06 Final line search alpha, max atom move = 1 6.60443e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42442 | 0.42442 | 0.42442 | 0.0 | 84.81 Neigh | 0.0040874 | 0.0040874 | 0.0040874 | 0.0 | 0.82 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 3.35 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.15 Other | | 0.05424 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963236 -390.26471 -390.26471 0.94735136 18.458155 0.29340619 -15.909507 -390.26471 0 963300 -390.26472 -390.26472 -0.30068354 -0.654783 0.24468903 -0.49195665 -390.26472 0 963400 -390.26472 -390.26472 0.73297037 1.1401498 0.083527243 0.97523407 -390.26472 0 963500 -390.26472 -390.26472 -0.090654267 -0.1237049 -0.15719714 0.0089392479 -390.26472 0 963600 -390.26472 -390.26472 -0.03382469 -0.056727384 -0.018855664 -0.025891023 -390.26472 0 963700 -390.26472 -390.26472 -0.01401171 -0.025214822 -0.019403438 0.0025831284 -390.26472 0 963746 -390.26472 -390.26472 -0.020937329 -0.042349461 0.0069834075 -0.027445934 -390.26472 0 Loop time of 0.329737 on 1 procs for 510 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264713728 -390.264721102 -390.264721102 Force two-norm initial, final = 0.0305587 6.21658e-05 Force max component initial, final = 0.0223131 5.11921e-05 Final line search alpha, max atom move = 1 5.11921e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28086 | 0.28086 | 0.28086 | 0.0 | 85.18 Neigh | 0.0018859 | 0.0018859 | 0.0018859 | 0.0 | 0.57 Comm | 0.010767 | 0.010767 | 0.010767 | 0.0 | 3.27 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.15 Other | | 0.03563 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963746 -390.26713 -390.26713 -106.6009 -142.57509 -51.587467 -125.64015 -390.26713 0 963800 -390.2674 -390.2674 10.780281 16.315199 8.3569035 7.6687402 -390.2674 0 963900 -390.26742 -390.26742 -0.0062556128 -3.6484882 4.4180223 -0.78830094 -390.26742 0 964000 -390.26743 -390.26743 -0.49467481 -1.4085401 0.50363758 -0.57912194 -390.26743 0 964100 -390.26743 -390.26743 -2.3140206 -3.1018146 -1.5743797 -2.2658675 -390.26743 0 964200 -390.26743 -390.26743 -0.0081314286 -0.043357874 0.024429466 -0.0054658783 -390.26743 0 964300 -390.26743 -390.26743 0.014876161 0.010531547 0.0065604936 0.027536442 -390.26743 0 964400 -390.26743 -390.26743 0.026611667 -0.010368881 0.033910096 0.056293787 -390.26743 0 964475 -390.26743 -390.26743 0.0016809019 0.0033104751 0.0016085637 0.00012366704 -390.26743 0 Loop time of 0.464307 on 1 procs for 729 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267126389 -390.267428218 -390.267428218 Force two-norm initial, final = 0.243012 4.56695e-06 Force max component initial, final = 0.172348 4.0015e-06 Final line search alpha, max atom move = 1 4.0015e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39666 | 0.39666 | 0.39666 | 0.0 | 85.43 Neigh | 0.0029998 | 0.0029998 | 0.0029998 | 0.0 | 0.65 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 3.19 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.14 Other | | 0.04907 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964475 -390.27386 -390.27386 -119.51552 -131.00688 -57.180813 -170.35885 -390.27386 0 964500 -390.27427 -390.27427 -7.4695217 -1.1222692 -11.363519 -9.9227768 -390.27427 0 964600 -390.27431 -390.27431 -3.8188981 1.5730818 -6.9216869 -6.1080893 -390.27431 0 964700 -390.27431 -390.27431 7.2967592 14.176767 4.6537038 3.0598068 -390.27431 0 964800 -390.27432 -390.27432 -1.1235058 -1.1744039 -1.2180851 -0.97802849 -390.27432 0 964900 -390.27432 -390.27432 -0.26667766 -0.41922336 -0.53002001 0.14921038 -390.27432 0 965000 -390.27432 -390.27432 0.039203424 0.033039207 0.038501965 0.046069101 -390.27432 0 965100 -390.27432 -390.27432 0.019426858 0.063943673 0.082608248 -0.088271345 -390.27432 0 965200 -390.27432 -390.27432 0.02581053 0.056532406 0.036417085 -0.015517902 -390.27432 0 965300 -390.27432 -390.27432 -4.440478e-06 1.3189892e-05 0.000124909 -0.00015142032 -390.27432 0 965400 -390.27432 -390.27432 2.0579641e-08 -3.9319629e-07 1.0240594e-06 -5.6912416e-07 -390.27432 0 965500 -390.27432 -390.27432 1.4725753e-07 9.3661342e-08 -1.1004923e-06 1.4486036e-06 -390.27432 0 965595 -390.27432 -390.27432 2.7042612e-08 3.2290273e-08 3.5657356e-08 1.3180208e-08 -390.27432 0 Loop time of 0.723719 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273862803 -390.274315453 -390.274315453 Force two-norm initial, final = 0.277239 6.47045e-11 Force max component initial, final = 0.205897 4.30884e-11 Final line search alpha, max atom move = 1 4.30884e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60683 | 0.60683 | 0.60683 | 0.0 | 83.85 Neigh | 0.013652 | 0.013652 | 0.013652 | 0.0 | 1.89 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 3.43 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.14 Other | | 0.07721 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965595 -390.28386 -390.28386 -109.07215 -89.34461 -49.593867 -188.27799 -390.28386 0 965600 -390.28437 -390.28437 -20.978752 -89.249431 7.2570432 19.056133 -390.28437 0 965700 -390.28457 -390.28457 -6.0204484 -19.424725 -1.7209155 3.0842956 -390.28457 0 965800 -390.28459 -390.28459 1.7455921 -1.2295484 2.7984587 3.667866 -390.28459 0 965900 -390.28459 -390.28459 -1.285321 0.88694154 -2.2289003 -2.5140044 -390.28459 0 966000 -390.28459 -390.28459 -0.046771842 1.2998236 -0.5824862 -0.8576529 -390.28459 0 966100 -390.28459 -390.28459 0.048421017 0.052116531 0.067264236 0.025882286 -390.28459 0 966200 -390.28459 -390.28459 0.48306058 0.046311979 0.75666594 0.64620382 -390.28459 0 966300 -390.28459 -390.28459 0.00062920664 -0.042379825 0.13254027 -0.088272822 -390.28459 0 966400 -390.28459 -390.28459 -0.00049336129 -0.00090908428 -2.2088156e-05 -0.00054891143 -390.28459 0 966481 -390.28459 -390.28459 0.0010949199 -0.00044645537 0.0010710935 0.0026601215 -390.28459 0 Loop time of 0.620304 on 1 procs for 886 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283859936 -390.284594792 -390.284594792 Force two-norm initial, final = 0.271082 3.5279e-06 Force max component initial, final = 0.227521 3.21452e-06 Final line search alpha, max atom move = 1 3.21452e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 81.67 Neigh | 0.024914 | 0.024914 | 0.024914 | 0.0 | 4.02 Comm | 0.022303 | 0.022303 | 0.022303 | 0.0 | 3.60 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.14 Other | | 0.06543 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966481 -390.29661 -390.29661 -105.75106 -56.956174 -43.242656 -217.05434 -390.29661 0 966500 -390.29745 -390.29745 -12.51479 -4.5847637 -22.221575 -10.73803 -390.29745 0 966600 -390.2976 -390.2976 0.056932513 -5.2968225 4.2805483 1.1870717 -390.2976 0 966700 -390.29762 -390.29762 11.797486 20.65975 8.4546069 6.2781006 -390.29762 0 966800 -390.29763 -390.29763 12.926528 3.5646998 16.866704 18.348179 -390.29763 0 966900 -390.29764 -390.29764 -0.17157797 0.057726665 -0.24928844 -0.32317214 -390.29764 0 967000 -390.29764 -390.29764 0.45628132 0.30781361 0.66260502 0.39842532 -390.29764 0 967100 -390.29764 -390.29764 -0.13978876 -0.44718673 -0.067019394 0.094839852 -390.29764 0 967200 -390.29764 -390.29764 -0.027072221 -0.062353984 -0.038888888 0.02002621 -390.29764 0 967300 -390.29764 -390.29764 0.00089523438 0.010919975 -0.0089912167 0.00075694456 -390.29764 0 967400 -390.29764 -390.29764 8.0007458e-05 0.00064868924 -0.0010446112 0.0006359443 -390.29764 0 967500 -390.29764 -390.29764 5.3271542e-05 5.200993e-05 6.3271743e-05 4.4532953e-05 -390.29764 0 967590 -390.29764 -390.29764 2.2508618e-08 -5.2455806e-07 -3.5091078e-07 9.4299469e-07 -390.29764 0 Loop time of 0.733814 on 1 procs for 1109 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.296608496 -390.297636176 -390.297636176 Force two-norm initial, final = 0.2924 1.49184e-09 Force max component initial, final = 0.262247 1.13935e-09 Final line search alpha, max atom move = 1 1.13935e-09 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5887 | 0.5887 | 0.5887 | 0.0 | 80.22 Neigh | 0.045075 | 0.045075 | 0.045075 | 0.0 | 6.14 Comm | 0.025888 | 0.025888 | 0.025888 | 0.0 | 3.53 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.14 Other | | 0.07294 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967590 -390.31163 -390.31163 -100.13391 -30.142968 -36.366085 -233.89268 -390.31163 0 967600 -390.3119 -390.3119 -276.32526 -348.30245 -235.21414 -245.45919 -390.3119 0 967700 -390.31296 -390.31296 21.094268 39.992822 14.685078 8.604903 -390.31296 0 967800 -390.31299 -390.31299 -13.051523 -27.249638 -10.234589 -1.6703408 -390.31299 0 967900 -390.31299 -390.31299 0.558013 1.8956319 0.026897836 -0.24849077 -390.31299 0 968000 -390.313 -390.313 1.5836697 -0.68219861 2.7580704 2.6751373 -390.313 0 968100 -390.313 -390.313 0.078243002 0.12829758 0.11274071 -0.0063092785 -390.313 0 968200 -390.313 -390.313 -0.041941795 0.12400688 0.043273645 -0.29310591 -390.313 0 968271 -390.313 -390.313 0.040020601 0.030298459 0.035102579 0.054660766 -390.313 0 Loop time of 0.468271 on 1 procs for 681 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.311631469 -390.312997341 -390.312997341 Force two-norm initial, final = 0.308299 0.000107583 Force max component initial, final = 0.282529 6.60294e-05 Final line search alpha, max atom move = 1 6.60294e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36699 | 0.36699 | 0.36699 | 0.0 | 78.37 Neigh | 0.037369 | 0.037369 | 0.037369 | 0.0 | 7.98 Comm | 0.017505 | 0.017505 | 0.017505 | 0.0 | 3.74 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.13 Other | | 0.04566 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968271 -390.32908 -390.32908 -130.8793 -25.025291 -99.320526 -268.29208 -390.32908 0 968300 -390.33074 -390.33074 -6.9255503 24.485605 -24.737195 -20.525061 -390.33074 0 968400 -390.33087 -390.33087 -12.844217 -7.2376765 -20.673507 -10.621469 -390.33087 0 968500 -390.33091 -390.33091 -2.0670105 -0.75976872 -3.6942235 -1.7470394 -390.33091 0 968600 -390.33091 -390.33091 0.82208389 4.9206002 -3.2542819 0.79993333 -390.33091 0 968700 -390.33092 -390.33092 0.5518144 0.099963172 1.0382949 0.51718509 -390.33092 0 968800 -390.33092 -390.33092 0.0098950805 0.043931698 -0.019463232 0.005216776 -390.33092 0 968900 -390.33092 -390.33092 -0.54636612 -0.22642943 -0.41551393 -0.99715499 -390.33092 0 969000 -390.33092 -390.33092 -0.44849212 -0.21655922 -1.1893005 0.060383406 -390.33092 0 969100 -390.33092 -390.33092 -0.022210339 -0.02712808 0.026788393 -0.066291331 -390.33092 0 969200 -390.33092 -390.33092 -0.015894021 -0.019889222 0.0025985654 -0.030391407 -390.33092 0 969300 -390.33092 -390.33092 0.014467703 0.031020351 0.014663699 -0.0022809407 -390.33092 0 969400 -390.33092 -390.33092 0.0068087528 0.0080531949 0.0048786007 0.0074944627 -390.33092 0 969500 -390.33092 -390.33092 0.00044801594 0.00040691205 0.0018354024 -0.00089826666 -390.33092 0 969592 -390.33092 -390.33092 7.7336617e-05 8.6722524e-05 7.7086753e-05 6.8200576e-05 -390.33092 0 Loop time of 0.862582 on 1 procs for 1321 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329080354 -390.330916428 -390.330916428 Force two-norm initial, final = 0.369048 2.06392e-07 Force max component initial, final = 0.324004 1.04696e-07 Final line search alpha, max atom move = 1 1.04696e-07 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7215 | 0.7215 | 0.7215 | 0.0 | 83.64 Neigh | 0.015697 | 0.015697 | 0.015697 | 0.0 | 1.82 Comm | 0.029199 | 0.029199 | 0.029199 | 0.0 | 3.39 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.03 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.14 Other | | 0.09472 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969592 -390.34879 -390.34879 -148.61992 -21.106641 -86.268641 -338.48448 -390.34879 0 969600 -390.35054 -390.35054 -36.612846 -26.408736 -96.60764 13.177839 -390.35054 0 969700 -390.35114 -390.35114 -2.5863858 2.8444976 -11.27926 0.67560521 -390.35114 0 969800 -390.35117 -390.35117 -0.54243375 -0.61479174 -1.1904629 0.17795337 -390.35117 0 969900 -390.35118 -390.35118 0.89689034 2.9164147 -0.87640044 0.6506567 -390.35118 0 970000 -390.35118 -390.35118 0.0077664145 0.13415595 0.27426517 -0.38512188 -390.35118 0 970100 -390.35118 -390.35118 -0.020925467 -0.041904681 -0.072953617 0.052081897 -390.35118 0 970200 -390.35118 -390.35118 0.080096882 0.046040454 0.14316247 0.051087717 -390.35118 0 970300 -390.35118 -390.35118 0.018338463 0.003216089 0.02316192 0.028637381 -390.35118 0 970330 -390.35118 -390.35118 0.0020214295 0.028059943 0.054649587 -0.076645241 -390.35118 0 Loop time of 0.475504 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348791207 -390.351182062 -390.351182062 Force two-norm initial, final = 0.445728 0.000122217 Force max component initial, final = 0.408667 9.25423e-05 Final line search alpha, max atom move = 1 9.25423e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37841 | 0.37841 | 0.37841 | 0.0 | 79.58 Neigh | 0.032533 | 0.032533 | 0.032533 | 0.0 | 6.84 Comm | 0.016918 | 0.016918 | 0.016918 | 0.0 | 3.56 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.14 Other | | 0.04683 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970330 -390.37154 -390.37154 -320.56829 -171.00705 -112.79164 -677.90618 -390.37154 0 970400 -390.37782 -390.37782 6.9445282 -44.138395 12.953416 52.018564 -390.37782 0 970500 -390.3781 -390.3781 2.1510157 3.5772899 0.39799838 2.4777588 -390.3781 0 970600 -390.37813 -390.37813 -3.2461625 2.0159981 -11.603497 -0.15098871 -390.37813 0 970700 -390.37813 -390.37813 0.032595672 -0.3899121 0.8592051 -0.37150599 -390.37813 0 970800 -390.37813 -390.37813 1.6770466 1.6087786 3.8110901 -0.38872901 -390.37813 0 970900 -390.37813 -390.37813 -0.13642537 0.32175414 -0.62911036 -0.10191988 -390.37813 0 970965 -390.37813 -390.37813 -0.0020687811 0.015374974 -0.017400985 -0.0041803321 -390.37813 0 Loop time of 0.459866 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371537871 -390.378133295 -390.378133295 Force two-norm initial, final = 0.87482 5.14352e-05 Force max component initial, final = 0.818236 2.0987e-05 Final line search alpha, max atom move = 1 2.0987e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35307 | 0.35307 | 0.35307 | 0.0 | 76.78 Neigh | 0.043609 | 0.043609 | 0.043609 | 0.0 | 9.48 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 3.67 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.12 Other | | 0.04566 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970965 -390.40931 -390.40931 -331.06142 -160.00313 -109.41844 -723.7627 -390.40931 0 971000 -390.41561 -390.41561 -12.247693 -11.565486 3.5043604 -28.681953 -390.41561 0 971100 -390.41613 -390.41613 -28.006735 -32.744272 -5.9049633 -45.370969 -390.41613 0 971200 -390.41629 -390.41629 -0.94321089 -1.5956688 0.4069335 -1.6408974 -390.41629 0 971300 -390.4163 -390.4163 0.39938836 0.5229389 0.46126372 0.21396247 -390.4163 0 971400 -390.4163 -390.4163 -0.55622009 -0.86948923 -0.56086793 -0.23830312 -390.4163 0 971500 -390.4163 -390.4163 -0.35037092 0.16933118 -1.0729899 -0.14745402 -390.4163 0 971600 -390.4163 -390.4163 0.34684331 1.1384393 0.12016892 -0.2180783 -390.4163 0 971700 -390.4163 -390.4163 0.016774026 -0.014253542 0.039454876 0.025120744 -390.4163 0 971800 -390.4163 -390.4163 0.0079873191 -0.041352762 0.13685633 -0.071541609 -390.4163 0 971900 -390.4163 -390.4163 0.035446649 0.0047405684 0.089126711 0.012472669 -390.4163 0 972000 -390.4163 -390.4163 -0.019316436 -0.012292843 -0.016537443 -0.029119023 -390.4163 0 972100 -390.4163 -390.4163 0.00018251473 0.019443836 0.0051952078 -0.0240915 -390.4163 0 972200 -390.4163 -390.4163 -0.0004091228 -0.001075602 0.00030322732 -0.00045499377 -390.4163 0 972300 -390.4163 -390.4163 -0.00017151841 0.0011172 0.00012944466 -0.0017611999 -390.4163 0 972307 -390.4163 -390.4163 0.00027888784 0.00048142946 0.0014184559 -0.0010632219 -390.4163 0 Loop time of 0.90238 on 1 procs for 1342 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40930617 -390.416300656 -390.416300656 Force two-norm initial, final = 0.927125 2.57676e-06 Force max component initial, final = 0.873001 1.70983e-06 Final line search alpha, max atom move = 1 1.70983e-06 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72616 | 0.72616 | 0.72616 | 0.0 | 80.47 Neigh | 0.052844 | 0.052844 | 0.052844 | 0.0 | 5.86 Comm | 0.031732 | 0.031732 | 0.031732 | 0.0 | 3.52 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.03 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.13 Other | | 0.09017 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972307 -390.4545 -390.4545 -339.40221 -173.97608 -111.94736 -732.2832 -390.4545 0 972400 -390.46198 -390.46198 35.83785 3.2320576 47.172061 57.109431 -390.46198 0 972500 -390.46217 -390.46217 -3.5875892 -3.5929584 -2.4704736 -4.6993356 -390.46217 0 972600 -390.46217 -390.46217 0.17770177 0.28101698 0.51074889 -0.25866055 -390.46217 0 972700 -390.46217 -390.46217 1.4245308 1.7519108 1.4402516 1.0814299 -390.46217 0 972800 -390.46217 -390.46217 0.071338909 0.10101468 -0.03913308 0.15213513 -390.46217 0 972900 -390.46217 -390.46217 0.48301607 0.83662745 -0.29758088 0.91000164 -390.46217 0 973000 -390.46217 -390.46217 0.014573842 -0.079387424 0.10599236 0.017116592 -390.46217 0 973027 -390.46217 -390.46217 0.019463922 0.016921366 0.02209234 0.019378062 -390.46217 0 Loop time of 0.512569 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454496129 -390.462167609 -390.462167609 Force two-norm initial, final = 0.942501 4.40995e-05 Force max component initial, final = 0.882806 2.66151e-05 Final line search alpha, max atom move = 1 2.66151e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39556 | 0.39556 | 0.39556 | 0.0 | 77.17 Neigh | 0.046154 | 0.046154 | 0.046154 | 0.0 | 9.00 Comm | 0.019948 | 0.019948 | 0.019948 | 0.0 | 3.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.12 Other | | 0.05012 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973027 -390.50659 -390.50659 -338.89659 -187.39377 -115.39382 -713.9022 -390.50659 0 973100 -390.51345 -390.51345 -9.8405691 -10.543197 -9.340817 -9.6376937 -390.51345 0 973200 -390.51379 -390.51379 -1.8980236 -1.6333984 -2.3841328 -1.6765398 -390.51379 0 973300 -390.51379 -390.51379 -0.32940196 0.22086047 -0.88167577 -0.32739057 -390.51379 0 973400 -390.51379 -390.51379 1.0655208 1.0224407 0.11184474 2.0622769 -390.51379 0 973500 -390.51379 -390.51379 -0.13607347 -0.09010379 -0.20077507 -0.11734155 -390.51379 0 973600 -390.51379 -390.51379 0.29681484 0.45196295 0.35499821 0.083483357 -390.51379 0 973700 -390.51379 -390.51379 0.0091108038 -0.034030848 0.088892309 -0.02752905 -390.51379 0 973800 -390.51379 -390.51379 -0.012580859 -0.021206454 -0.0067927253 -0.009743399 -390.51379 0 973899 -390.51379 -390.51379 3.3365176e-05 -2.2725946e-05 0.00018369563 -6.0874153e-05 -390.51379 0 Loop time of 0.669313 on 1 procs for 872 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506587539 -390.513792168 -390.513792168 Force two-norm initial, final = 0.927089 4.25187e-07 Force max component initial, final = 0.860121 2.21179e-07 Final line search alpha, max atom move = 1 2.21179e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52946 | 0.52946 | 0.52946 | 0.0 | 79.11 Neigh | 0.047191 | 0.047191 | 0.047191 | 0.0 | 7.05 Comm | 0.022955 | 0.022955 | 0.022955 | 0.0 | 3.43 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.12 Other | | 0.06873 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973899 -390.55865 -390.55865 -280.60092 -152.34178 -75.934311 -613.52666 -390.55865 0 973900 -390.55883 -390.55883 148.62625 241.49268 288.96158 -84.575512 -390.55883 0 974000 -390.56387 -390.56387 -23.760152 -42.708154 -27.300237 -1.2720638 -390.56387 0 974100 -390.56394 -390.56394 12.082335 21.036333 6.3926204 8.8180519 -390.56394 0 974200 -390.56394 -390.56394 0.49420223 0.71909308 0.48804834 0.27546527 -390.56394 0 974300 -390.56394 -390.56394 -1.251468 -1.0916909 -1.3178855 -1.3448277 -390.56394 0 974400 -390.56394 -390.56394 0.018225985 -0.076661483 0.077044966 0.054294473 -390.56394 0 974500 -390.56394 -390.56394 6.8355495e-05 0.0037979816 -0.001398873 -0.0021940421 -390.56394 0 974600 -390.56394 -390.56394 0.013061318 0.01882618 0.0087188803 0.011638893 -390.56394 0 974623 -390.56394 -390.56394 -0.0073043264 -0.0096071501 -0.0036883573 -0.0086174718 -390.56394 0 Loop time of 0.639003 on 1 procs for 724 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.558647726 -390.563943839 -390.563943839 Force two-norm initial, final = 0.79178 1.65495e-05 Force max component initial, final = 0.738782 1.15617e-05 Final line search alpha, max atom move = 1 1.15617e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48898 | 0.48898 | 0.48898 | 0.0 | 76.52 Neigh | 0.081832 | 0.081832 | 0.081832 | 0.0 | 12.81 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 2.87 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.10 Other | | 0.0491 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974623 -390.6015 -390.6015 -221.60921 -140.07526 -45.677294 -479.07508 -390.6015 0 974700 -390.60437 -390.60437 7.7522637 13.044257 13.997581 -3.7850466 -390.60437 0 974800 -390.60449 -390.60449 2.1710276 7.745819 0.22005101 -1.4527871 -390.60449 0 974900 -390.60449 -390.60449 -0.063168461 0.52352401 -0.14766553 -0.56536386 -390.60449 0 975000 -390.60449 -390.60449 -0.1862155 -0.52580918 -0.14030351 0.10746618 -390.60449 0 975100 -390.60449 -390.60449 0.0084045898 0.1652388 -0.25485679 0.11483176 -390.60449 0 975200 -390.60449 -390.60449 -0.0056855353 -0.011678155 0.014317092 -0.019695542 -390.60449 0 975300 -390.60449 -390.60449 -0.0030151264 -0.00063461228 -0.0058284655 -0.0025823012 -390.60449 0 975315 -390.60449 -390.60449 0.0035796455 0.0027877106 0.0047441014 0.0032071244 -390.60449 0 Loop time of 0.520998 on 1 procs for 692 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.60149529 -390.60449152 -390.60449152 Force two-norm initial, final = 0.623132 8.84579e-06 Force max component initial, final = 0.576629 5.70752e-06 Final line search alpha, max atom move = 1 5.70752e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40409 | 0.40409 | 0.40409 | 0.0 | 77.56 Neigh | 0.044753 | 0.044753 | 0.044753 | 0.0 | 8.59 Comm | 0.019524 | 0.019524 | 0.019524 | 0.0 | 3.75 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.14 Other | | 0.05176 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975315 -390.62818 -390.62818 -127.46369 -111.29153 4.1330605 -275.23261 -390.62818 0 975400 -390.6292 -390.6292 -3.3997334 -4.0793666 -2.6645261 -3.4553075 -390.6292 0 975500 -390.62922 -390.62922 0.88862633 1.2950119 0.11067127 1.2601959 -390.62922 0 975600 -390.62922 -390.62922 -0.16207478 0.11488109 -0.16283731 -0.43826813 -390.62922 0 975700 -390.62922 -390.62922 0.13439014 0.17256849 0.11816549 0.11243644 -390.62922 0 975800 -390.62922 -390.62922 -0.013686799 -0.0047061917 -0.02228607 -0.014068135 -390.62922 0 975827 -390.62922 -390.62922 0.008008237 -0.0047595461 0.016593983 0.012190274 -390.62922 0 Loop time of 0.378673 on 1 procs for 512 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.628179653 -390.629224523 -390.629224523 Force two-norm initial, final = 0.36873 3.59036e-05 Force max component initial, final = 0.331174 1.99602e-05 Final line search alpha, max atom move = 1 1.99602e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2923 | 0.2923 | 0.2923 | 0.0 | 77.19 Neigh | 0.034448 | 0.034448 | 0.034448 | 0.0 | 9.10 Comm | 0.013734 | 0.013734 | 0.013734 | 0.0 | 3.63 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.12 Other | | 0.03764 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975827 -390.63543 -390.63543 -40.661377 -87.724148 39.864599 -74.124581 -390.63543 0 975900 -390.63551 -390.63551 5.4632507 5.811225 4.0855328 6.4929943 -390.63551 0 976000 -390.63551 -390.63551 -0.26581129 -0.38522933 -0.10945638 -0.30274817 -390.63551 0 976100 -390.63551 -390.63551 0.058758175 0.06038449 0.059249505 0.056640531 -390.63551 0 976200 -390.63551 -390.63551 0.0053890882 -0.027467529 0.030711542 0.012923252 -390.63551 0 976300 -390.63551 -390.63551 -0.00028660109 -0.00030346813 -0.00033692657 -0.00021940856 -390.63551 0 976400 -390.63551 -390.63551 -1.7597352e-06 -3.507069e-06 -1.6930018e-05 1.5157881e-05 -390.63551 0 976489 -390.63551 -390.63551 2.1207094e-06 2.0419061e-06 -7.2170896e-07 5.041931e-06 -390.63551 0 Loop time of 0.53147 on 1 procs for 662 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.635428261 -390.635511037 -390.635511037 Force two-norm initial, final = 0.148135 6.73222e-09 Force max component initial, final = 0.105536 6.06573e-09 Final line search alpha, max atom move = 1 6.06573e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41267 | 0.41267 | 0.41267 | 0.0 | 77.65 Neigh | 0.022802 | 0.022802 | 0.022802 | 0.0 | 4.29 Comm | 0.052111 | 0.052111 | 0.052111 | 0.0 | 9.81 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.11 Other | | 0.04321 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976489 -390.62521 -390.62521 44.277824 -51.336413 67.612413 116.55747 -390.62521 0 976500 -390.62536 -390.62536 11.353514 -16.455973 18.871398 31.645117 -390.62536 0 976600 -390.62541 -390.62541 1.2776994 1.5877582 2.1217641 0.12357576 -390.62541 0 976700 -390.62541 -390.62541 -0.48683333 -0.32170223 -0.54559465 -0.59320312 -390.62541 0 976800 -390.62541 -390.62541 0.022397246 0.023393705 0.024676667 0.019121367 -390.62541 0 976900 -390.62541 -390.62541 -0.0027906932 -0.0041239153 -0.0013637498 -0.0028844147 -390.62541 0 977000 -390.62541 -390.62541 -0.012558474 -0.016967013 -0.019998651 -0.00070975692 -390.62541 0 977100 -390.62541 -390.62541 -0.0027605782 -0.0059014964 -0.0029310579 0.00055081958 -390.62541 0 977200 -390.62541 -390.62541 0.00099186852 0.013719292 -0.024679198 0.013935512 -390.62541 0 977300 -390.62541 -390.62541 -0.00029702596 -0.0004120841 0.0042328948 -0.0047118886 -390.62541 0 977400 -390.62541 -390.62541 0.0002202715 0.0014158072 -0.0034542905 0.0026992978 -390.62541 0 977500 -390.62541 -390.62541 -0.0098601321 -0.010774458 -0.0091972614 -0.0096086771 -390.62541 0 977502 -390.62541 -390.62541 0.0046295769 -0.00091271927 0.012314867 0.0024865829 -390.62541 0 Loop time of 0.697204 on 1 procs for 1013 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.625214633 -390.625409641 -390.625409641 Force two-norm initial, final = 0.17825 1.64254e-05 Force max component initial, final = 0.140215 1.48143e-05 Final line search alpha, max atom move = 1 1.48143e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57985 | 0.57985 | 0.57985 | 0.0 | 83.17 Neigh | 0.017773 | 0.017773 | 0.017773 | 0.0 | 2.55 Comm | 0.023734 | 0.023734 | 0.023734 | 0.0 | 3.40 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.15 Other | | 0.07461 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977502 -390.60319 -390.60319 112.44962 -3.5655838 83.348328 257.56611 -390.60319 0 977600 -390.60397 -390.60397 -4.114537 -5.7781031 -5.0228953 -1.5426126 -390.60397 0 977700 -390.60399 -390.60399 7.8090808 9.3070385 5.0861241 9.0340799 -390.60399 0 977800 -390.60399 -390.60399 0.071926316 0.068611388 0.073436296 0.073731264 -390.60399 0 977900 -390.60399 -390.60399 -0.15238783 -0.16495424 -0.1847216 -0.10748766 -390.60399 0 978000 -390.60399 -390.60399 0.023698573 0.015606762 0.036923823 0.018565135 -390.60399 0 978100 -390.60399 -390.60399 0.018090798 -0.0094297944 0.033195684 0.030506506 -390.60399 0 978200 -390.60399 -390.60399 0.0024778517 0.0045952614 -0.00055221029 0.0033905039 -390.60399 0 978300 -390.60399 -390.60399 -0.00041468125 -0.00041091445 -0.00041117649 -0.00042195283 -390.60399 0 978367 -390.60399 -390.60399 6.4552731e-05 5.5921358e-05 0.00013252649 5.210342e-06 -390.60399 0 Loop time of 0.556452 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.603194873 -390.603989034 -390.603989034 Force two-norm initial, final = 0.337322 5.01145e-07 Force max component initial, final = 0.309865 1.5946e-07 Final line search alpha, max atom move = 1 1.5946e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45933 | 0.45933 | 0.45933 | 0.0 | 82.55 Neigh | 0.019282 | 0.019282 | 0.019282 | 0.0 | 3.47 Comm | 0.01898 | 0.01898 | 0.01898 | 0.0 | 3.41 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.13 Other | | 0.05796 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978367 -390.57573 -390.57573 153.41961 44.424346 85.40893 330.42556 -390.57573 0 978400 -390.57701 -390.57701 34.982805 34.608696 32.401557 37.938162 -390.57701 0 978500 -390.57714 -390.57714 -9.8369375 -9.6214951 -9.7506845 -10.138633 -390.57714 0 978600 -390.57715 -390.57715 0.0097154862 0.21534015 -0.12425792 -0.061935772 -390.57715 0 978700 -390.57715 -390.57715 -0.40110302 0.54970529 -1.0497742 -0.70324015 -390.57715 0 978800 -390.57715 -390.57715 0.19239532 0.27121974 0.13067004 0.17529617 -390.57715 0 978900 -390.57715 -390.57715 -0.0049690637 0.0056191061 -0.036957968 0.016431671 -390.57715 0 979000 -390.57715 -390.57715 -0.02678092 0.022173365 -0.039950775 -0.062565349 -390.57715 0 979035 -390.57715 -390.57715 0.00020967963 0.004626985 -0.003695956 -0.0003019901 -390.57715 0 Loop time of 0.545336 on 1 procs for 668 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.575730665 -390.577152068 -390.577152068 Force two-norm initial, final = 0.428336 8.90139e-06 Force max component initial, final = 0.397576 5.56884e-06 Final line search alpha, max atom move = 1 5.56884e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43815 | 0.43815 | 0.43815 | 0.0 | 80.35 Neigh | 0.028623 | 0.028623 | 0.028623 | 0.0 | 5.25 Comm | 0.015532 | 0.015532 | 0.015532 | 0.0 | 2.85 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.11 Other | | 0.0623 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979035 -390.54827 -390.54827 189.94183 105.05312 86.386539 378.38583 -390.54827 0 979100 -390.54982 -390.54982 3.2078308 -0.86559149 7.9801561 2.5089278 -390.54982 0 979200 -390.54986 -390.54986 2.4987643 -1.267481 4.703803 4.0599708 -390.54986 0 979300 -390.54987 -390.54987 0.50374485 0.48740347 0.53243972 0.49139134 -390.54987 0 979400 -390.54987 -390.54987 -0.093323775 -0.16620542 -0.22880294 0.11503703 -390.54987 0 979500 -390.54987 -390.54987 0.0035869182 -0.029029718 0.018070592 0.02171988 -390.54987 0 979600 -390.54987 -390.54987 -0.070766185 -0.064381052 -0.089825511 -0.058091992 -390.54987 0 979629 -390.54987 -390.54987 -0.00039733699 0.013045383 -0.0060344266 -0.008202967 -390.54987 0 Loop time of 0.39748 on 1 procs for 594 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.548270884 -390.549868637 -390.549868637 Force two-norm initial, final = 0.499029 2.31336e-05 Force max component initial, final = 0.455395 1.57036e-05 Final line search alpha, max atom move = 1 1.57036e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31242 | 0.31242 | 0.31242 | 0.0 | 78.60 Neigh | 0.032384 | 0.032384 | 0.032384 | 0.0 | 8.15 Comm | 0.014061 | 0.014061 | 0.014061 | 0.0 | 3.54 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.13 Other | | 0.03801 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979629 -390.52462 -390.52462 204.96441 176.25347 75.163953 363.47579 -390.52462 0 979700 -390.52609 -390.52609 25.71225 20.797161 38.805314 17.534276 -390.52609 0 979800 -390.52613 -390.52613 -5.1023453 -12.570616 -1.0256699 -1.7107498 -390.52613 0 979900 -390.52614 -390.52614 -0.73272816 -0.926696 -0.38775226 -0.88373621 -390.52614 0 980000 -390.52614 -390.52614 -0.029413351 -0.15570493 -0.05027909 0.11774396 -390.52614 0 980100 -390.52614 -390.52614 0.4138 0.34582481 0.48622846 0.40934672 -390.52614 0 980200 -390.52614 -390.52614 0.00061255953 0.026145113 -0.022037142 -0.002270292 -390.52614 0 980300 -390.52614 -390.52614 -0.022114581 -0.048860114 -0.010101122 -0.0073825064 -390.52614 0 980400 -390.52614 -390.52614 0.0021278856 0.0048344648 0.0025374776 -0.00098828546 -390.52614 0 980423 -390.52614 -390.52614 0.0025013933 0.0031663964 0.0026448045 0.0016929789 -390.52614 0 Loop time of 0.552789 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524617818 -390.526143567 -390.526143567 Force two-norm initial, final = 0.507035 5.54158e-06 Force max component initial, final = 0.437558 3.81211e-06 Final line search alpha, max atom move = 1 3.81211e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43701 | 0.43701 | 0.43701 | 0.0 | 79.06 Neigh | 0.039163 | 0.039163 | 0.039163 | 0.0 | 7.08 Comm | 0.020222 | 0.020222 | 0.020222 | 0.0 | 3.66 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.13 Other | | 0.05553 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980423 -390.50749 -390.50749 232.03828 261.77658 74.722606 359.61565 -390.50749 0 980500 -390.50893 -390.50893 7.6932832 4.5272686 12.231063 6.3215181 -390.50893 0 980600 -390.50898 -390.50898 -0.2365659 -1.7736809 0.91168415 0.15229908 -390.50898 0 980700 -390.50899 -390.50899 -1.2813843 1.2286126 -2.7957032 -2.2770623 -390.50899 0 980800 -390.50899 -390.50899 0.035657269 0.17701211 -0.0044028111 -0.065637493 -390.50899 0 980900 -390.50899 -390.50899 -0.01013486 0.033207218 -0.0159921 -0.047619699 -390.50899 0 981000 -390.50899 -390.50899 -0.005116232 0.015519007 0.0094204912 -0.040288194 -390.50899 0 981100 -390.50899 -390.50899 -0.00017920648 -0.0010583726 0.0010440093 -0.00052325612 -390.50899 0 981200 -390.50899 -390.50899 0.00011164854 -0.0012972573 0.0011520213 0.00048018162 -390.50899 0 981300 -390.50899 -390.50899 7.2011685e-07 -6.6730796e-06 2.183568e-07 8.6150734e-06 -390.50899 0 981400 -390.50899 -390.50899 -1.0479485e-06 -2.5769365e-06 -4.8358614e-07 -8.3322942e-08 -390.50899 0 981462 -390.50899 -390.50899 -4.7957919e-07 -5.3737663e-07 -3.7492877e-07 -5.2643217e-07 -390.50899 0 Loop time of 0.735559 on 1 procs for 1039 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507492515 -390.508990132 -390.508990132 Force two-norm initial, final = 0.552902 1.01867e-09 Force max component initial, final = 0.433018 6.47056e-10 Final line search alpha, max atom move = 1 6.47056e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58378 | 0.58378 | 0.58378 | 0.0 | 79.37 Neigh | 0.050457 | 0.050457 | 0.050457 | 0.0 | 6.86 Comm | 0.026887 | 0.026887 | 0.026887 | 0.0 | 3.66 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.13 Other | | 0.07328 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 142 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981462 -390.49748 -390.49748 163.99153 162.58529 46.154866 283.23444 -390.49748 0 981500 -390.49812 -390.49812 21.311852 20.37811 20.56633 22.991115 -390.49812 0 981600 -390.49821 -390.49821 8.5782522 7.8183429 9.7722483 8.1441655 -390.49821 0 981700 -390.49825 -390.49825 24.401082 20.144048 38.138427 14.920771 -390.49825 0 981800 -390.49827 -390.49827 -8.33591 -6.5552853 -14.207586 -4.2448586 -390.49827 0 981900 -390.49828 -390.49828 -0.12716989 -0.19678769 -0.01422703 -0.17049494 -390.49828 0 982000 -390.49828 -390.49828 -0.12958299 0.25927349 -0.86022392 0.21220147 -390.49828 0 982100 -390.49828 -390.49828 -0.013545683 -0.010275038 -0.026690846 -0.0036711641 -390.49828 0 982200 -390.49828 -390.49828 0.0044792205 -0.0013732607 0.006795089 0.0080158332 -390.49828 0 982300 -390.49828 -390.49828 0.023131832 0.016901312 0.038005379 0.014488804 -390.49828 0 982400 -390.49828 -390.49828 0.0011396714 0.00068797159 0.00014624759 0.0025847951 -390.49828 0 982500 -390.49828 -390.49828 3.3405402e-05 1.6987627e-05 5.9894513e-05 2.3334066e-05 -390.49828 0 982600 -390.49828 -390.49828 1.1327325e-06 2.3580974e-06 6.7649199e-07 3.6360825e-07 -390.49828 0 982700 -390.49828 -390.49828 -5.7108701e-09 -2.4703561e-08 7.047032e-09 5.2391852e-10 -390.49828 0 982800 -390.49828 -390.49828 5.7285226e-09 2.3577818e-08 -9.2811944e-09 2.8889439e-09 -390.49828 0 982897 -390.49828 -390.49828 -2.475062e-09 -3.2073509e-09 -2.5839021e-09 -1.633933e-09 -390.49828 0 Loop time of 1.15229 on 1 procs for 1435 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497478705 -390.498276604 -390.498276604 Force two-norm initial, final = 0.403685 5.3861e-12 Force max component initial, final = 0.341157 3.8635e-12 Final line search alpha, max atom move = 1 3.8635e-12 Iterations, force evaluations = 1435 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83049 | 0.83049 | 0.83049 | 0.0 | 72.07 Neigh | 0.1691 | 0.1691 | 0.1691 | 0.0 | 14.68 Comm | 0.037836 | 0.037836 | 0.037836 | 0.0 | 3.28 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.12 Other | | 0.1133 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 285 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982897 -390.49011 -390.49011 84.59837 31.086098 25.11564 197.59337 -390.49011 0 982900 -390.49014 -390.49014 29.16355 20.46702 37.114127 29.909502 -390.49014 0 983000 -390.49041 -390.49041 2.1866247 -0.67455735 10.455012 -3.2205808 -390.49041 0 983100 -390.49042 -390.49042 1.2616183 1.0529982 1.6292005 1.1026561 -390.49042 0 983200 -390.49042 -390.49042 -0.47999902 -0.45709128 -0.65580422 -0.32710157 -390.49042 0 983300 -390.49042 -390.49042 -0.047401379 -0.019474458 0.043350682 -0.16608036 -390.49042 0 983400 -390.49042 -390.49042 0.015671876 0.030203162 -0.0026803013 0.019492766 -390.49042 0 983432 -390.49042 -390.49042 -0.014483075 -0.034632981 0.012438296 -0.021254539 -390.49042 0 Loop time of 0.381458 on 1 procs for 535 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490105205 -390.490417157 -390.490417157 Force two-norm initial, final = 0.245709 6.09369e-05 Force max component initial, final = 0.238063 4.17337e-05 Final line search alpha, max atom move = 1 4.17337e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2938 | 0.2938 | 0.2938 | 0.0 | 77.02 Neigh | 0.03558 | 0.03558 | 0.03558 | 0.0 | 9.33 Comm | 0.013688 | 0.013688 | 0.013688 | 0.0 | 3.59 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.14 Other | | 0.03775 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983432 -390.48219 -390.48219 58.14589 7.1091391 15.3585 151.97003 -390.48219 0 983500 -390.48232 -390.48232 -2.7990914 -1.8613073 -5.8588132 -0.67715375 -390.48232 0 983600 -390.48233 -390.48233 -0.99854414 0.49132517 -4.1325016 0.64554397 -390.48233 0 983700 -390.48233 -390.48233 -0.54828191 -0.84255483 0.33020395 -1.1324948 -390.48233 0 983800 -390.48233 -390.48233 -0.086682162 -0.12578323 0.0035459584 -0.13780921 -390.48233 0 983900 -390.48233 -390.48233 0.28735588 0.18330778 0.30957622 0.36918364 -390.48233 0 984000 -390.48233 -390.48233 0.039957794 0.027279271 0.0057529928 0.086841117 -390.48233 0 984087 -390.48233 -390.48233 0.0045575884 0.0016687604 0.0076257263 0.0043782786 -390.48233 0 Loop time of 0.79101 on 1 procs for 655 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482185579 -390.482329695 -390.482329695 Force two-norm initial, final = 0.185229 1.43724e-05 Force max component initial, final = 0.183119 9.18991e-06 Final line search alpha, max atom move = 1 9.18991e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64845 | 0.64845 | 0.64845 | 0.0 | 81.98 Neigh | 0.077543 | 0.077543 | 0.077543 | 0.0 | 9.80 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 2.08 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.08 Other | | 0.04786 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984087 -390.47396 -390.47396 23.623481 -14.34636 -0.5134561 85.730259 -390.47396 0 984100 -390.47398 -390.47398 -18.512082 -20.450121 -9.0286473 -26.057477 -390.47398 0 984200 -390.47401 -390.47401 -4.6441536 -4.7736623 -4.2030285 -4.95577 -390.47401 0 984300 -390.47402 -390.47402 0.51142462 0.060653011 1.0714692 0.40215164 -390.47402 0 984400 -390.47402 -390.47402 0.10218815 0.21263201 0.01388294 0.080049495 -390.47402 0 984500 -390.47402 -390.47402 -0.040679291 -0.054104739 -0.0095678795 -0.058365255 -390.47402 0 984600 -390.47402 -390.47402 -0.0059469961 -0.045451322 0.078402009 -0.050791675 -390.47402 0 984700 -390.47402 -390.47402 -0.0074650408 -0.0015977075 -0.01335331 -0.0074441051 -390.47402 0 984713 -390.47402 -390.47402 0.0045489087 0.0088882538 0.001486855 0.0032716173 -390.47402 0 Loop time of 0.45871 on 1 procs for 626 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473960328 -390.474017626 -390.474017626 Force two-norm initial, final = 0.105792 1.46404e-05 Force max component initial, final = 0.103311 1.07124e-05 Final line search alpha, max atom move = 1 1.07124e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37532 | 0.37532 | 0.37532 | 0.0 | 81.82 Neigh | 0.017657 | 0.017657 | 0.017657 | 0.0 | 3.85 Comm | 0.015781 | 0.015781 | 0.015781 | 0.0 | 3.44 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.14 Other | | 0.04917 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984713 -390.46833 -390.46833 -54.438418 -143.99563 -21.207693 1.8880733 -390.46833 0 984800 -390.46849 -390.46849 1.8674745 0.79114393 4.3243585 0.48692098 -390.46849 0 984900 -390.46849 -390.46849 0.18606757 0.22411758 -0.066150454 0.40023559 -390.46849 0 985000 -390.46849 -390.46849 0.031955629 0.034960591 0.052356698 0.0085495988 -390.46849 0 985100 -390.46849 -390.46849 0.037518439 0.023757381 0.036602785 0.052195152 -390.46849 0 985114 -390.46849 -390.46849 0.0017184458 0.0017183011 0.0019181415 0.0015188947 -390.46849 0 Loop time of 0.279821 on 1 procs for 401 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468326371 -390.468494503 -390.468494503 Force two-norm initial, final = 0.180095 5.65628e-06 Force max component initial, final = 0.173535 2.31132e-06 Final line search alpha, max atom move = 1 2.31132e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2319 | 0.2319 | 0.2319 | 0.0 | 82.87 Neigh | 0.0074456 | 0.0074456 | 0.0074456 | 0.0 | 2.66 Comm | 0.0095241 | 0.0095241 | 0.0095241 | 0.0 | 3.40 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.14 Other | | 0.03048 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985114 -390.46857 -390.46857 -109.87039 -246.82755 -39.41071 -43.372921 -390.46857 0 985200 -390.46904 -390.46904 -1.5511946 -0.79937614 -2.93661 -0.91759772 -390.46904 0 985300 -390.46905 -390.46905 -0.2816829 -0.51912312 0.1118501 -0.43777567 -390.46905 0 985400 -390.46905 -390.46905 0.59942119 0.41402201 0.81379374 0.57044781 -390.46905 0 985500 -390.46905 -390.46905 0.021302096 0.0040131757 0.061884885 -0.0019917722 -390.46905 0 985558 -390.46905 -390.46905 -0.044642666 -0.02690728 -0.041427626 -0.065593091 -390.46905 0 Loop time of 0.336355 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468568615 -390.469049505 -390.469049505 Force two-norm initial, final = 0.312621 0.000102108 Force max component initial, final = 0.297434 7.90198e-05 Final line search alpha, max atom move = 1 7.90198e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26612 | 0.26612 | 0.26612 | 0.0 | 79.12 Neigh | 0.021819 | 0.021819 | 0.021819 | 0.0 | 6.49 Comm | 0.01213 | 0.01213 | 0.01213 | 0.0 | 3.61 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.14 Other | | 0.03576 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985558 -390.47584 -390.47584 -74.72067 -162.02831 -35.102646 -27.031053 -390.47584 0 985600 -390.47632 -390.47632 9.7571973 2.1935778 10.097363 16.980651 -390.47632 0 985700 -390.47633 -390.47633 0.45926107 1.84316 0.92092837 -1.3863051 -390.47633 0 985800 -390.47633 -390.47633 -0.22722652 -0.71583847 -0.15549879 0.18965769 -390.47633 0 985900 -390.47633 -390.47633 -0.29097259 -0.67695731 -0.042413695 -0.15354676 -390.47633 0 986000 -390.47633 -390.47633 0.014315014 0.0078057851 0.016563164 0.018576094 -390.47633 0 986100 -390.47633 -390.47633 0.018221872 0.003164802 0.044826509 0.0066743049 -390.47633 0 986200 -390.47633 -390.47633 0.00048172788 0.00071561598 0.00028803277 0.00044153488 -390.47633 0 986300 -390.47633 -390.47633 1.8027619e-05 -2.0515829e-05 4.2060901e-05 3.2537785e-05 -390.47633 0 986320 -390.47633 -390.47633 0.00010328936 6.2098552e-05 0.00010450714 0.00014326239 -390.47633 0 Loop time of 0.545732 on 1 procs for 762 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475844161 -390.476334057 -390.476334057 Force two-norm initial, final = 0.214497 2.27093e-07 Force max component initial, final = 0.195205 1.72563e-07 Final line search alpha, max atom move = 1 1.72563e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44577 | 0.44577 | 0.44577 | 0.0 | 81.68 Neigh | 0.020827 | 0.020827 | 0.020827 | 0.0 | 3.82 Comm | 0.019093 | 0.019093 | 0.019093 | 0.0 | 3.50 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.14 Other | | 0.0591 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986320 -390.48756 -390.48756 -31.551367 -84.300143 -26.043505 15.689547 -390.48756 0 986400 -390.48798 -390.48798 -0.9238609 -1.5246439 0.17405068 -1.4209895 -390.48798 0 986500 -390.48798 -390.48798 -0.51331866 -0.53218579 -0.5152311 -0.49253909 -390.48798 0 986600 -390.48798 -390.48798 -0.0082184728 -0.06291825 0.061503075 -0.023240243 -390.48798 0 986700 -390.48798 -390.48798 0.025417936 0.037059793 0.023451078 0.015742937 -390.48798 0 986800 -390.48798 -390.48798 -0.0015889529 -0.0015961383 -0.0015819146 -0.0015888059 -390.48798 0 986900 -390.48798 -390.48798 0.00048111019 0.00041566273 0.00056179039 0.00046587744 -390.48798 0 987000 -390.48798 -390.48798 -3.1443961e-07 4.8883974e-06 -1.103147e-06 -4.7285692e-06 -390.48798 0 987100 -390.48798 -390.48798 2.8873734e-08 1.1007516e-08 -1.3144472e-07 2.0705841e-07 -390.48798 0 987163 -390.48798 -390.48798 -9.1283706e-09 -3.7914889e-09 -1.9387097e-08 -4.2065256e-09 -390.48798 0 Loop time of 0.848164 on 1 procs for 843 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487556932 -390.487980873 -390.487980873 Force two-norm initial, final = 0.127653 3.80392e-11 Force max component initial, final = 0.101542 2.33502e-11 Final line search alpha, max atom move = 1 2.33502e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71286 | 0.71286 | 0.71286 | 0.0 | 84.05 Neigh | 0.0075366 | 0.0075366 | 0.0075366 | 0.0 | 0.89 Comm | 0.032908 | 0.032908 | 0.032908 | 0.0 | 3.88 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.10 Other | | 0.09382 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987163 -390.50096 -390.50096 -18.684674 -33.426969 -23.517888 0.8908343 -390.50096 0 987200 -390.50131 -390.50131 -0.11004119 0.88970038 0.96070354 -2.1805275 -390.50131 0 987300 -390.50131 -390.50131 -0.078787918 -0.071348083 -0.018529317 -0.14648635 -390.50131 0 987400 -390.50131 -390.50131 -0.0046681939 0.00045757804 -0.012866711 -0.0015954488 -390.50131 0 987500 -390.50131 -390.50131 0.02195478 0.039472568 0.022245418 0.0041463535 -390.50131 0 987600 -390.50131 -390.50131 0.0031159306 -0.0029629644 0.014253379 -0.0019426226 -390.50131 0 987700 -390.50131 -390.50131 -0.00047872549 -0.0023425488 -0.0023147946 0.003221167 -390.50131 0 987800 -390.50131 -390.50131 -0.0060191906 -0.0023478503 -0.0091316796 -0.006578042 -390.50131 0 987900 -390.50131 -390.50131 -0.0027675255 -0.0021667785 -0.0026488213 -0.0034869765 -390.50131 0 988000 -390.50131 -390.50131 -0.00088123893 -0.00052439491 -0.00092196521 -0.0011973567 -390.50131 0 988100 -390.50131 -390.50131 -0.00048831928 -0.00027966716 -0.00053075003 -0.00065454065 -390.50131 0 988200 -390.50131 -390.50131 -0.00026516793 -0.00018902472 -0.00044712916 -0.00015934989 -390.50131 0 988227 -390.50131 -390.50131 -1.0984026e-05 0.0003818179 -8.7779297e-05 -0.00032699068 -390.50131 0 Loop time of 0.862728 on 1 procs for 1064 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50096496 -390.501309781 -390.501309781 Force two-norm initial, final = 0.0790169 7.995e-07 Force max component initial, final = 0.0402609 4.59873e-07 Final line search alpha, max atom move = 1 4.59873e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71452 | 0.71452 | 0.71452 | 0.0 | 82.82 Neigh | 0.035609 | 0.035609 | 0.035609 | 0.0 | 4.13 Comm | 0.026556 | 0.026556 | 0.026556 | 0.0 | 3.08 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.03 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.13 Other | | 0.08474 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988227 -390.51187 -390.51187 -7.1578086 5.3407207 -22.479061 -4.3350855 -390.51187 0 988300 -390.51206 -390.51206 0.025570657 -0.53740678 0.81280686 -0.1986881 -390.51206 0 988400 -390.51206 -390.51206 -0.1183631 -0.090031634 -0.14106556 -0.12399211 -390.51206 0 988500 -390.51206 -390.51206 -0.057949495 0.028145874 -0.17496637 -0.027027983 -390.51206 0 988600 -390.51206 -390.51206 -0.0140272 -0.017607757 -0.011744311 -0.012729533 -390.51206 0 988639 -390.51206 -390.51206 0.0010566258 0.0064808796 0.0080584509 -0.011369453 -390.51206 0 Loop time of 0.276837 on 1 procs for 412 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511868074 -390.512064363 -390.512064363 Force two-norm initial, final = 0.053059 2.27505e-05 Force max component initial, final = 0.0270733 1.36932e-05 Final line search alpha, max atom move = 1 1.36932e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23309 | 0.23309 | 0.23309 | 0.0 | 84.20 Neigh | 0.0029798 | 0.0029798 | 0.0029798 | 0.0 | 1.08 Comm | 0.0093756 | 0.0093756 | 0.0093756 | 0.0 | 3.39 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.15 Other | | 0.0309 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988639 -390.51775 -390.51775 -19.91787 12.168464 -16.525413 -55.396661 -390.51775 0 988700 -390.51785 -390.51785 14.085582 18.489479 8.2449772 15.52229 -390.51785 0 988800 -390.51786 -390.51786 8.5042415 6.6753992 12.319322 6.5180036 -390.51786 0 988900 -390.51786 -390.51786 0.11692298 0.23060735 0.19787631 -0.077714717 -390.51786 0 989000 -390.51786 -390.51786 0.13115729 -0.34008401 -0.0058795861 0.73943547 -390.51786 0 989100 -390.51786 -390.51786 0.085925372 0.27833688 -0.042928642 0.022367882 -390.51786 0 989200 -390.51786 -390.51786 -0.038664056 -0.0055577899 -0.043810995 -0.066623381 -390.51786 0 989300 -390.51786 -390.51786 0.0050046123 0.014520354 0.0013630551 -0.00086957256 -390.51786 0 989400 -390.51786 -390.51786 -0.00045489855 -0.00020639923 -0.0013906166 0.0002323202 -390.51786 0 989500 -390.51786 -390.51786 0.0081851241 0.0005640387 0.010207576 0.013783758 -390.51786 0 989600 -390.51786 -390.51786 0.00047492472 4.7451636e-05 0.00052798911 0.00084933343 -390.51786 0 989700 -390.51786 -390.51786 1.9538312e-05 0.0020563047 -0.0015892782 -0.00040841159 -390.51786 0 989800 -390.51786 -390.51786 9.8312835e-07 2.606068e-06 4.1148097e-06 -3.7714927e-06 -390.51786 0 989900 -390.51786 -390.51786 2.5795926e-08 3.5168823e-08 2.1530825e-08 2.068813e-08 -390.51786 0 989961 -390.51786 -390.51786 -6.4747472e-09 -9.7144796e-09 -1.0440655e-08 7.3089322e-10 -390.51786 0 Loop time of 1.06941 on 1 procs for 1322 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517751005 -390.517861949 -390.517861949 Force two-norm initial, final = 0.0748542 1.96058e-11 Force max component initial, final = 0.0667152 1.25728e-11 Final line search alpha, max atom move = 1 1.25728e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88397 | 0.88397 | 0.88397 | 0.0 | 82.66 Neigh | 0.014674 | 0.014674 | 0.014674 | 0.0 | 1.37 Comm | 0.044923 | 0.044923 | 0.044923 | 0.0 | 4.20 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.03 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.13 Other | | 0.1241 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989961 -390.51633 -390.51633 -9.8314231 28.335817 -7.4117672 -50.418319 -390.51633 0 990000 -390.51635 -390.51635 2.6571716 1.6407271 3.9361133 2.3946745 -390.51635 0 990100 -390.51635 -390.51635 0.049484914 0.097832802 0.028631309 0.021990632 -390.51635 0 990200 -390.51635 -390.51635 0.26212522 0.041917841 0.071990797 0.67246704 -390.51635 0 990282 -390.51635 -390.51635 0.010400733 0.0039768342 0.0045222959 0.022703069 -390.51635 0 Loop time of 0.214436 on 1 procs for 321 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516328935 -390.516352089 -390.516352089 Force two-norm initial, final = 0.0714784 3.37996e-05 Force max component initial, final = 0.0607153 2.73414e-05 Final line search alpha, max atom move = 1 2.73414e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17688 | 0.17688 | 0.17688 | 0.0 | 82.49 Neigh | 0.0061929 | 0.0061929 | 0.0061929 | 0.0 | 2.89 Comm | 0.0075338 | 0.0075338 | 0.0075338 | 0.0 | 3.51 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.14 Other | | 0.02347 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14462 Ave neighs/atom = 124.672 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990282 -390.50334 -390.50334 5.2793658 34.552588 4.7775897 -23.492081 -390.50334 0 990300 -390.50365 -390.50365 12.014295 2.8909284 29.332962 3.8189958 -390.50365 0 990400 -390.50366 -390.50366 -0.242015 -0.13470844 -1.3161384 0.7248018 -390.50366 0 990500 -390.50366 -390.50366 -0.030847986 -0.066624733 -0.039967621 0.014048395 -390.50366 0 990600 -390.50366 -390.50366 -0.024874229 -0.010120542 -0.03317241 -0.031329734 -390.50366 0 990700 -390.50366 -390.50366 -0.0091409978 -0.02443369 -0.0048875641 0.0018982606 -390.50366 0 990800 -390.50366 -390.50366 -0.0040127378 -0.0043793453 -0.008632359 0.00097349109 -390.50366 0 990900 -390.50366 -390.50366 -0.00083887725 -0.00014096633 -0.0035290766 0.0011534112 -390.50366 0 991000 -390.50366 -390.50366 -3.1173555e-05 0.00058349745 -0.0013641968 0.00068717869 -390.50366 0 991100 -390.50366 -390.50366 -2.9294057e-08 1.9908171e-07 1.31383e-07 -4.1834688e-07 -390.50366 0 991158 -390.50366 -390.50366 1.2756402e-06 -1.1835573e-06 3.4805292e-06 1.5299486e-06 -390.50366 0 Loop time of 0.699641 on 1 procs for 876 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503336244 -390.503660098 -390.503660098 Force two-norm initial, final = 0.0810884 4.90913e-09 Force max component initial, final = 0.0416085 4.19131e-09 Final line search alpha, max atom move = 1 4.19131e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60211 | 0.60211 | 0.60211 | 0.0 | 86.06 Neigh | 0.0062478 | 0.0062478 | 0.0062478 | 0.0 | 0.89 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 3.00 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.13 Other | | 0.06922 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991158 -390.47947 -390.47947 77.209763 67.684219 31.245634 132.69944 -390.47947 0 991200 -390.48078 -390.48078 -53.639431 -31.907842 -94.481849 -34.528602 -390.48078 0 991300 -390.48085 -390.48085 -6.7073943 -4.5302423 -12.533384 -3.0585564 -390.48085 0 991400 -390.48085 -390.48085 5.5481988 7.3064585 6.0320134 3.3061245 -390.48085 0 991500 -390.48086 -390.48086 0.0052879158 -0.066650553 -0.057835964 0.14035026 -390.48086 0 991600 -390.48086 -390.48086 -0.87226492 -1.016465 -0.97177085 -0.6285589 -390.48086 0 991700 -390.48086 -390.48086 0.027926865 0.04445368 0.02122234 0.018104575 -390.48086 0 991800 -390.48086 -390.48086 0.0046844303 0.012033707 -0.0035331809 0.0055527651 -390.48086 0 991900 -390.48086 -390.48086 -0.0049260992 -0.0064215074 -0.0048293442 -0.003527446 -390.48086 0 991984 -390.48086 -390.48086 7.4656842e-05 -0.00058290903 -0.00046184254 0.0012687221 -390.48086 0 Loop time of 0.608248 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479468088 -390.480856759 -390.480856759 Force two-norm initial, final = 0.218331 1.78592e-06 Force max component initial, final = 0.159802 1.52775e-06 Final line search alpha, max atom move = 1 1.52775e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48173 | 0.48173 | 0.48173 | 0.0 | 79.20 Neigh | 0.038018 | 0.038018 | 0.038018 | 0.0 | 6.25 Comm | 0.022258 | 0.022258 | 0.022258 | 0.0 | 3.66 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.15 Other | | 0.06519 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991984 -390.44818 -390.44818 163.21258 104.47889 68.281532 316.87731 -390.44818 0 992000 -390.45093 -390.45093 -109.75539 -147.1405 -159.25122 -22.874463 -390.45093 0 992100 -390.45157 -390.45157 4.6406319 20.012899 1.4612689 -7.5522722 -390.45157 0 992200 -390.45161 -390.45161 4.1094818 8.1055445 0.59789387 3.6250072 -390.45161 0 992300 -390.45162 -390.45162 0.36759683 -0.70058676 1.0185036 0.78487367 -390.45162 0 992400 -390.45162 -390.45162 0.094567547 0.11792862 -0.060903598 0.22667762 -390.45162 0 992500 -390.45162 -390.45162 -0.09681295 0.011541321 -0.0493714 -0.25260877 -390.45162 0 992600 -390.45162 -390.45162 0.074872968 0.044914427 0.092897782 0.086806694 -390.45162 0 992700 -390.45162 -390.45162 0.0023944213 0.0028415918 0.0024212149 0.0019204573 -390.45162 0 992800 -390.45162 -390.45162 0.0017493927 0.0029036597 0.0019946776 0.00034984083 -390.45162 0 992900 -390.45162 -390.45162 0.0015747063 0.0011795501 0.00065009161 0.0028944771 -390.45162 0 993000 -390.45162 -390.45162 0.00095082607 0.00090491303 0.0018283102 0.00011925494 -390.45162 0 993100 -390.45162 -390.45162 0.00092958968 0.0018420122 0.0010126431 -6.5886318e-05 -390.45162 0 993200 -390.45162 -390.45162 8.7308062e-07 2.7919446e-06 8.0782904e-06 -8.2509932e-06 -390.45162 0 993257 -390.45162 -390.45162 -1.6597031e-05 -1.1698601e-05 -1.8511659e-05 -1.9580832e-05 -390.45162 0 Loop time of 0.925152 on 1 procs for 1273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448177284 -390.451617334 -390.451617334 Force two-norm initial, final = 0.444508 3.72927e-08 Force max component initial, final = 0.381677 2.35821e-08 Final line search alpha, max atom move = 1 2.35821e-08 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74069 | 0.74069 | 0.74069 | 0.0 | 80.06 Neigh | 0.049431 | 0.049431 | 0.049431 | 0.0 | 5.34 Comm | 0.033288 | 0.033288 | 0.033288 | 0.0 | 3.60 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.03 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.15 Other | | 0.1001 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 135 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993257 -390.41679 -390.41679 233.54197 145.25178 110.47136 444.90277 -390.41679 0 993300 -390.42108 -390.42108 -20.401346 -151.9328 4.7016623 86.027101 -390.42108 0 993400 -390.4215 -390.4215 -57.151851 -120.72079 -44.139694 -6.5950687 -390.4215 0 993500 -390.42155 -390.42155 -9.4223876 -11.899664 -8.8830595 -7.4844392 -390.42155 0 993600 -390.42155 -390.42155 -1.6867414 -2.7341884 -1.8336099 -0.49242591 -390.42155 0 993700 -390.42155 -390.42155 -0.17990857 -0.032868419 -0.39662036 -0.11023693 -390.42155 0 993800 -390.42155 -390.42155 0.14315791 0.62490492 -0.40371188 0.20828068 -390.42155 0 993900 -390.42155 -390.42155 0.0040964513 -0.018970922 0.0037710682 0.027489208 -390.42155 0 994000 -390.42155 -390.42155 0.0032127351 0.0012804129 0.0068015961 0.0015561962 -390.42155 0 994100 -390.42155 -390.42155 -0.004934288 -0.0070104696 -0.0028673593 -0.0049250349 -390.42155 0 994116 -390.42155 -390.42155 -0.0062893487 -0.013811871 0.00012364214 -0.0051798172 -390.42155 0 Loop time of 0.682725 on 1 procs for 859 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416788976 -390.421551968 -390.421551968 Force two-norm initial, final = 0.614568 1.78439e-05 Force max component initial, final = 0.5361 1.66522e-05 Final line search alpha, max atom move = 1 1.66522e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50416 | 0.50416 | 0.50416 | 0.0 | 73.85 Neigh | 0.071468 | 0.071468 | 0.071468 | 0.0 | 10.47 Comm | 0.027845 | 0.027845 | 0.027845 | 0.0 | 4.08 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.13 Other | | 0.07817 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 202 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994116 -390.38937 -390.38937 225.73917 134.11039 101.26109 441.84603 -390.38937 0 994200 -390.39348 -390.39348 5.9036629 10.964139 6.4922172 0.254633 -390.39348 0 994300 -390.39355 -390.39355 18.246249 24.24558 19.429821 11.063347 -390.39355 0 994400 -390.39356 -390.39356 -1.1665843 -0.1490137 -1.6024864 -1.7482529 -390.39356 0 994500 -390.39357 -390.39357 0.027568483 -0.0053097386 0.078157187 0.0098579994 -390.39357 0 994600 -390.39357 -390.39357 -0.23926533 0.23336543 -0.45763087 -0.49353056 -390.39357 0 994700 -390.39357 -390.39357 0.069010615 -0.045430856 0.092637458 0.15982524 -390.39357 0 994800 -390.39357 -390.39357 0.0066866149 0.0070254932 0.012219189 0.00081516204 -390.39357 0 994900 -390.39357 -390.39357 0.0026940756 -0.00055349042 0.00074287639 0.007892841 -390.39357 0 994996 -390.39357 -390.39357 0.004061437 0.001262739 0.009484158 0.0014374141 -390.39357 0 Loop time of 1.18557 on 1 procs for 880 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389374352 -390.393569905 -390.393569905 Force two-norm initial, final = 0.605495 1.28125e-05 Force max component initial, final = 0.532673 1.14382e-05 Final line search alpha, max atom move = 1 1.14382e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87199 | 0.87199 | 0.87199 | 0.0 | 73.55 Neigh | 0.145 | 0.145 | 0.145 | 0.0 | 12.23 Comm | 0.034447 | 0.034447 | 0.034447 | 0.0 | 2.91 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.08 Other | | 0.133 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 192 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994996 -390.36356 -390.36356 206.93643 103.6068 80.623755 436.57873 -390.36356 0 995000 -390.36403 -390.36403 289.70059 -12.96987 198.79692 683.27472 -390.36403 0 995100 -390.36767 -390.36767 2.5107551 5.0836222 -0.80526339 3.2539063 -390.36767 0 995200 -390.36778 -390.36778 3.7950076 -5.7324008 7.6427217 9.4747018 -390.36778 0 995300 -390.36779 -390.36779 -1.3627318 -3.1049879 -0.90458147 -0.078625885 -390.36779 0 995400 -390.36779 -390.36779 -0.5008507 -0.62846603 -0.72739078 -0.1466953 -390.36779 0 995500 -390.36779 -390.36779 0.71689967 0.72934324 0.28582586 1.1355299 -390.36779 0 995600 -390.36779 -390.36779 -0.078488758 -0.14353428 0.076354559 -0.16828655 -390.36779 0 995700 -390.36779 -390.36779 0.21728588 0.29972678 0.17818055 0.1739503 -390.36779 0 995800 -390.36779 -390.36779 0.036143856 0.025056664 0.032629037 0.050745867 -390.36779 0 995879 -390.36779 -390.36779 0.033973267 0.026139218 0.060257297 0.015523286 -390.36779 0 Loop time of 0.696431 on 1 procs for 883 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36356364 -390.367789358 -390.367789358 Force two-norm initial, final = 0.584519 8.14961e-05 Force max component initial, final = 0.526516 7.2702e-05 Final line search alpha, max atom move = 1 7.2702e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53121 | 0.53121 | 0.53121 | 0.0 | 76.28 Neigh | 0.076669 | 0.076669 | 0.076669 | 0.0 | 11.01 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 3.53 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.06301 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 222 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995879 -390.3427 -390.3427 225.31437 134.65981 104.8363 436.44699 -390.3427 0 995900 -390.34572 -390.34572 -76.167515 -60.646106 -46.890433 -120.96601 -390.34572 0 996000 -390.34619 -390.34619 -5.1488664 -9.899705 -5.162777 -0.38411715 -390.34619 0 996100 -390.34624 -390.34624 -2.3447993 -8.1011874 -0.17061853 1.237408 -390.34624 0 996200 -390.34625 -390.34625 -0.16156228 -0.043298814 -0.19898234 -0.24240569 -390.34625 0 996300 -390.34625 -390.34625 0.21455303 0.19596186 0.39798492 0.049712311 -390.34625 0 996400 -390.34625 -390.34625 0.37823151 0.48342028 0.12144374 0.52983052 -390.34625 0 996500 -390.34625 -390.34625 0.096409123 0.07383238 0.0091432741 0.20625171 -390.34625 0 996600 -390.34625 -390.34625 0.023515626 0.017372683 0.0096234433 0.043550751 -390.34625 0 996684 -390.34625 -390.34625 0.0026459929 0.0032242386 0.0026961866 0.0020175536 -390.34625 0 Loop time of 0.732143 on 1 procs for 805 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.34270391 -390.346249594 -390.346249594 Force two-norm initial, final = 0.596019 9.60785e-06 Force max component initial, final = 0.526589 3.89169e-06 Final line search alpha, max atom move = 1 3.89169e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54653 | 0.54653 | 0.54653 | 0.0 | 74.65 Neigh | 0.084622 | 0.084622 | 0.084622 | 0.0 | 11.56 Comm | 0.022237 | 0.022237 | 0.022237 | 0.0 | 3.04 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.10 Other | | 0.07784 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 184 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996684 -390.32472 -390.32472 160.04291 35.98897 66.417178 377.72259 -390.32472 0 996700 -390.32676 -390.32676 139.94509 151.44398 131.54392 136.84735 -390.32676 0 996800 -390.32737 -390.32737 8.074785 14.071721 7.0664617 3.0861722 -390.32737 0 996900 -390.32743 -390.32743 1.6815344 1.9740084 0.76045258 2.3101421 -390.32743 0 997000 -390.32744 -390.32744 2.5754307 2.2795839 2.6664269 2.7802813 -390.32744 0 997100 -390.32744 -390.32744 0.24890773 0.89545797 -0.51001288 0.3612781 -390.32744 0 997200 -390.32744 -390.32744 0.050399878 0.019772803 -0.029601517 0.16102835 -390.32744 0 997300 -390.32744 -390.32744 -0.15312214 -0.43552256 -0.33576288 0.31191902 -390.32744 0 997400 -390.32744 -390.32744 -0.020216655 -0.022635521 -0.005495905 -0.03251854 -390.32744 0 997500 -390.32744 -390.32744 0.0026926161 0.0015474742 0.0020310275 0.0044993467 -390.32744 0 997600 -390.32744 -390.32744 0.0023583401 0.00147205 0.0037262983 0.0018766719 -390.32744 0 997700 -390.32744 -390.32744 0.0016497822 0.00019726959 0.0035571854 0.0011948916 -390.32744 0 997800 -390.32744 -390.32744 0.00031568493 0.0012941887 -0.00054570249 0.00019856859 -390.32744 0 997900 -390.32744 -390.32744 0.00079867895 0.00093509634 0.00087951642 0.0005814241 -390.32744 0 997929 -390.32744 -390.32744 -0.00045900911 -0.00062039997 -0.00057822973 -0.00017839762 -390.32744 0 Loop time of 1.16311 on 1 procs for 1245 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324719718 -390.327438378 -390.327438378 Force two-norm initial, final = 0.493367 1.05011e-06 Force max component initial, final = 0.455905 7.49092e-07 Final line search alpha, max atom move = 1 7.49092e-07 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81437 | 0.81437 | 0.81437 | 0.0 | 70.02 Neigh | 0.19641 | 0.19641 | 0.19641 | 0.0 | 16.89 Comm | 0.05297 | 0.05297 | 0.05297 | 0.0 | 4.55 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.11 Other | | 0.09779 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 232 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997929 -390.32329 -390.32329 -11.267481 -5.2595706 -52.259496 23.716623 -390.32329 0 998000 -390.32331 -390.32331 -0.45765651 -0.81017821 -0.40635495 -0.15643635 -390.32331 0 998100 -390.32331 -390.32331 -0.080937072 -0.28069513 0.1052928 -0.06740889 -390.32331 0 998200 -390.32331 -390.32331 0.12317366 0.10568244 0.14217101 0.12166752 -390.32331 0 998300 -390.32331 -390.32331 0.0013116133 -0.0027375343 0.0012323541 0.0054400201 -390.32331 0 998375 -390.32331 -390.32331 0.003014439 0.0031701901 0.0026418795 0.0032312476 -390.32331 0 Loop time of 0.382031 on 1 procs for 446 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.323290266 -390.323306416 -390.323306416 Force two-norm initial, final = 0.0709811 7.20506e-06 Force max component initial, final = 0.0630955 3.90106e-06 Final line search alpha, max atom move = 1 3.90106e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32914 | 0.32914 | 0.32914 | 0.0 | 86.15 Neigh | 0.0059295 | 0.0059295 | 0.0059295 | 0.0 | 1.55 Comm | 0.010829 | 0.010829 | 0.010829 | 0.0 | 2.83 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.12 Other | | 0.03561 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998375 -390.30385 -390.30385 159.7879 48.934838 75.468537 354.96032 -390.30385 0 998400 -390.30573 -390.30573 -32.920576 -95.126878 -13.490185 9.8553357 -390.30573 0 998500 -390.30604 -390.30604 11.733831 -17.481084 16.603743 36.078835 -390.30604 0 998600 -390.30608 -390.30608 15.00249 26.280531 13.318848 5.4080909 -390.30608 0 998700 -390.30609 -390.30609 -9.2204953 2.3086601 -11.429282 -18.540864 -390.30609 0 998800 -390.3061 -390.3061 -0.34202281 -0.47808236 -0.32117647 -0.2268096 -390.3061 0 998900 -390.3061 -390.3061 -0.53975817 -1.7369505 -0.35137177 0.46904777 -390.3061 0 999000 -390.3061 -390.3061 -0.22385911 -0.43194099 -0.47314975 0.23351342 -390.3061 0 999100 -390.3061 -390.3061 0.030963688 0.078487259 -0.020318861 0.034722666 -390.3061 0 999200 -390.3061 -390.3061 0.14401151 -0.044100927 0.39958515 0.076550318 -390.3061 0 999300 -390.3061 -390.3061 -0.053199701 -0.068247728 -0.048728171 -0.042623203 -390.3061 0 999400 -390.3061 -390.3061 0.0010722738 -0.0010769936 0.0042214589 7.2356083e-05 -390.3061 0 999500 -390.3061 -390.3061 0.00039445664 -0.00014030937 0.000325143 0.00099853629 -390.3061 0 999600 -390.3061 -390.3061 0.00012876961 -0.0001271054 0.00065262156 -0.00013920734 -390.3061 0 999700 -390.3061 -390.3061 8.8668691e-06 -3.2552017e-06 4.7903829e-05 -1.804802e-05 -390.3061 0 999800 -390.3061 -390.3061 -5.6330743e-07 -6.6297226e-07 -5.6115782e-07 -4.6579223e-07 -390.3061 0 999852 -390.3061 -390.3061 -1.7153321e-07 -1.8201299e-07 -1.8855634e-07 -1.4403031e-07 -390.3061 0 Loop time of 1.19864 on 1 procs for 1477 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303852983 -390.306098434 -390.306098434 Force two-norm initial, final = 0.46698 3.71123e-10 Force max component initial, final = 0.428559 2.27712e-10 Final line search alpha, max atom move = 1 2.27712e-10 Iterations, force evaluations = 1477 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88279 | 0.88279 | 0.88279 | 0.0 | 73.65 Neigh | 0.12291 | 0.12291 | 0.12291 | 0.0 | 10.25 Comm | 0.042618 | 0.042618 | 0.042618 | 0.0 | 3.56 Output | 0.0092907 | 0.0092907 | 0.0092907 | 0.0 | 0.78 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.13 Other | | 0.1395 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 298 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999852 -390.28983 -390.28983 161.00603 70.767617 90.6299 321.62058 -390.28983 0 999900 -390.29141 -390.29141 -19.686492 -22.28018 -21.161347 -15.617949 -390.29141 0 1000000 -390.29153 -390.29153 -3.9810995 -13.282164 -2.757938 4.0968033 -390.29153 0 1000100 -390.29155 -390.29155 2.4437204 6.9506693 1.8041186 -1.4236267 -390.29155 0 1000200 -390.29157 -390.29157 4.9674775 5.4413541 6.3526489 3.1084296 -390.29157 0 1000300 -390.29157 -390.29157 -0.29815057 2.600824 -2.4322152 -1.0630606 -390.29157 0 1000400 -390.29157 -390.29157 -0.26061367 0.078107089 -0.80392091 -0.056027203 -390.29157 0 1000500 -390.29157 -390.29157 0.0039474769 -0.03202962 -0.02244601 0.066318061 -390.29157 0 1000600 -390.29157 -390.29157 0.5735881 0.60500654 0.62442668 0.49133107 -390.29157 0 1000700 -390.29157 -390.29157 -0.0043548028 -0.0016333731 -0.017370101 0.0059390658 -390.29157 0 1000728 -390.29157 -390.29157 -0.0070238325 -0.0025863607 -0.010049913 -0.0084352239 -390.29157 0 Loop time of 0.775395 on 1 procs for 876 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.28983376 -390.29156856 -390.29156856 Force two-norm initial, final = 0.433372 1.94532e-05 Force max component initial, final = 0.388414 1.21401e-05 Final line search alpha, max atom move = 1 1.21401e-05 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55504 | 0.55504 | 0.55504 | 0.0 | 71.58 Neigh | 0.10549 | 0.10549 | 0.10549 | 0.0 | 13.60 Comm | 0.028058 | 0.028058 | 0.028058 | 0.0 | 3.62 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.13 Other | | 0.08565 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 248 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000728 -390.27887 -390.27887 126.61466 81.181016 42.913399 255.74958 -390.27887 0 1000800 -390.27994 -390.27994 -19.256598 -16.561258 -20.061585 -21.146952 -390.27994 0 1000900 -390.27998 -390.27998 9.8650437 5.8645948 11.098874 12.631662 -390.27998 0 1001000 -390.28 -390.28 -0.28113176 -0.97865317 -0.15661723 0.29187512 -390.28 0 1001100 -390.28 -390.28 0.088441115 0.20501791 0.10628476 -0.045979326 -390.28 0 1001200 -390.28 -390.28 -0.45041407 -0.75945635 0.22999817 -0.82178405 -390.28 0 1001300 -390.28 -390.28 0.26564409 0.6240089 -0.12970405 0.30262741 -390.28 0 1001400 -390.28 -390.28 0.0025428378 0.0020184713 0.0058606217 -0.00025057961 -390.28 0 1001418 -390.28 -390.28 -0.0015180887 0.0012371734 -0.0060142865 0.00022284704 -390.28 0 Loop time of 0.720285 on 1 procs for 690 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278866432 -390.279998867 -390.279998867 Force two-norm initial, final = 0.345146 2.75835e-05 Force max component initial, final = 0.308955 7.2673e-06 Final line search alpha, max atom move = 1 7.2673e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56618 | 0.56618 | 0.56618 | 0.0 | 78.60 Neigh | 0.071882 | 0.071882 | 0.071882 | 0.0 | 9.98 Comm | 0.022494 | 0.022494 | 0.022494 | 0.0 | 3.12 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.11 Other | | 0.05878 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 183 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001418 -390.27036 -390.27036 118.981 109.66664 36.72819 210.54817 -390.27036 0 1001500 -390.27108 -390.27108 -3.9296515 0.45815473 -5.2592611 -6.9878481 -390.27108 0 1001600 -390.2711 -390.2711 0.94828283 0.69331202 1.0531262 1.0984103 -390.2711 0 1001700 -390.27111 -390.27111 0.4093547 0.79277539 0.34788332 0.087405383 -390.27111 0 1001800 -390.27111 -390.27111 -0.16259749 -0.19435786 -0.16942644 -0.12400818 -390.27111 0 1001900 -390.27111 -390.27111 -0.012667899 -0.016583071 -0.0059820194 -0.015438607 -390.27111 0 1002000 -390.27111 -390.27111 -0.002558142 -0.075503153 0.009321324 0.058507403 -390.27111 0 1002100 -390.27111 -390.27111 -0.0055632914 -0.0038100255 -0.0044762604 -0.0084035882 -390.27111 0 1002200 -390.27111 -390.27111 -2.9422518e-05 0.00029139644 4.9044772e-05 -0.00042870877 -390.27111 0 1002300 -390.27111 -390.27111 3.8452968e-06 2.5211573e-05 2.7924393e-05 -4.1600075e-05 -390.27111 0 1002400 -390.27111 -390.27111 4.3314967e-07 3.3855174e-07 5.4583914e-07 4.1505814e-07 -390.27111 0 1002500 -390.27111 -390.27111 -4.4671834e-08 -1.3176225e-07 -3.630054e-08 3.404729e-08 -390.27111 0 1002562 -390.27111 -390.27111 -5.5858669e-10 9.4358593e-10 -1.1184909e-08 8.5655631e-09 -390.27111 0 Loop time of 0.893131 on 1 procs for 1144 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270362287 -390.271106455 -390.271106455 Force two-norm initial, final = 0.302748 2.15244e-11 Force max component initial, final = 0.254405 1.35177e-11 Final line search alpha, max atom move = 1 1.35177e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68359 | 0.68359 | 0.68359 | 0.0 | 76.54 Neigh | 0.06698 | 0.06698 | 0.06698 | 0.0 | 7.50 Comm | 0.046821 | 0.046821 | 0.046821 | 0.0 | 5.24 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.14 Other | | 0.0943 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002562 -390.26508 -390.26508 125.88938 153.50558 45.341932 178.82061 -390.26508 0 1002600 -390.26553 -390.26553 3.8849391 3.3226462 6.2530991 2.0790721 -390.26553 0 1002700 -390.26556 -390.26556 -3.4770337 -2.0009006 -4.3300872 -4.1001132 -390.26556 0 1002800 -390.26557 -390.26557 -1.4258783 -0.4946733 -1.9208388 -1.8621226 -390.26557 0 1002900 -390.26557 -390.26557 0.82434289 0.70405136 0.95108651 0.8178908 -390.26557 0 1003000 -390.26557 -390.26557 0.086473375 -1.6834603 0.57588189 1.3669986 -390.26557 0 1003100 -390.26557 -390.26557 -0.0073682213 -0.0068448083 -0.012342762 -0.0029170935 -390.26557 0 1003200 -390.26557 -390.26557 0.045605396 -0.0079769341 0.064551394 0.080241727 -390.26557 0 1003300 -390.26557 -390.26557 0.0020499684 0.0075404766 -0.002480118 0.0010895466 -390.26557 0 1003400 -390.26557 -390.26557 0.0050392618 0.0057143699 0.010553908 -0.0011504922 -390.26557 0 1003500 -390.26557 -390.26557 0.0019160957 0.0086016595 0.0017195518 -0.0045729242 -390.26557 0 1003600 -390.26557 -390.26557 0.0017277769 -0.0017359741 0.0037885697 0.0031307351 -390.26557 0 1003700 -390.26557 -390.26557 0.00010552253 0.00018914385 3.6003681e-05 9.1420055e-05 -390.26557 0 1003800 -390.26557 -390.26557 3.2283493e-05 5.3661977e-05 4.376821e-05 -5.7970921e-07 -390.26557 0 1003900 -390.26557 -390.26557 7.8401376e-06 5.1846234e-06 2.3061631e-05 -4.7258416e-06 -390.26557 0 1004000 -390.26557 -390.26557 -1.7288549e-07 -1.744209e-07 -2.038865e-07 -1.4034908e-07 -390.26557 0 1004100 -390.26557 -390.26557 3.1327802e-08 5.3932207e-08 2.9887411e-08 1.0163789e-08 -390.26557 0 1004176 -390.26557 -390.26557 -3.1347914e-09 7.5403005e-10 -4.6483024e-09 -5.5101019e-09 -390.26557 0 Loop time of 1.57023 on 1 procs for 1614 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265082805 -390.265570476 -390.265570476 Force two-norm initial, final = 0.298296 8.9984e-12 Force max component initial, final = 0.216107 6.65934e-12 Final line search alpha, max atom move = 1 6.65934e-12 Iterations, force evaluations = 1614 3228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 82.02 Neigh | 0.030068 | 0.030068 | 0.030068 | 0.0 | 1.91 Comm | 0.040295 | 0.040295 | 0.040295 | 0.0 | 2.57 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 0.11 Other | | 0.21 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004176 -390.2639 -390.2639 120.90526 167.12022 52.14439 143.45117 -390.2639 0 1004200 -390.26416 -390.26416 -1.8872914 -5.4799083 8.7455664 -8.9275323 -390.26416 0 1004300 -390.26424 -390.26424 -6.3102012 -5.2947316 -9.671054 -3.9648181 -390.26424 0 1004400 -390.26424 -390.26424 0.035048774 0.4256241 -0.51192025 0.19144247 -390.26424 0 1004500 -390.26424 -390.26424 0.9767393 1.0425013 1.0632638 0.82445284 -390.26424 0 1004600 -390.26424 -390.26424 -0.14700117 -0.13324522 -0.14830409 -0.1594542 -390.26424 0 1004700 -390.26424 -390.26424 -0.012302094 -0.013763464 -0.019517071 -0.0036257456 -390.26424 0 1004781 -390.26424 -390.26424 0.0074734524 0.0033002138 0.024646513 -0.0055263697 -390.26424 0 Loop time of 0.615442 on 1 procs for 605 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26390114 -390.264242495 -390.264242495 Force two-norm initial, final = 0.278768 3.1428e-05 Force max component initial, final = 0.201997 2.97969e-05 Final line search alpha, max atom move = 1 2.97969e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44986 | 0.44986 | 0.44986 | 0.0 | 73.10 Neigh | 0.078775 | 0.078775 | 0.078775 | 0.0 | 12.80 Comm | 0.016639 | 0.016639 | 0.016639 | 0.0 | 2.70 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.11 Other | | 0.06941 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004781 -390.26415 -390.26415 38.202979 24.597115 48.197453 41.814368 -390.26415 0 1004800 -390.26417 -390.26417 -1.8239929 1.5682444 -5.8876776 -1.1525454 -390.26417 0 1004900 -390.26417 -390.26417 -0.27894414 2.1709858 -2.5088946 -0.49892369 -390.26417 0 1005000 -390.26417 -390.26417 0.013820245 0.0035045035 0.02843217 0.0095240606 -390.26417 0 1005100 -390.26417 -390.26417 0.020982014 0.030605857 0.024333187 0.0080069993 -390.26417 0 1005140 -390.26417 -390.26417 0.0032285654 0.0043797834 0.0032976178 0.002008295 -390.26417 0 Loop time of 0.283062 on 1 procs for 359 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26414755 -390.264174754 -390.264174754 Force two-norm initial, final = 0.084136 1.12735e-05 Force max component initial, final = 0.0582684 5.2952e-06 Final line search alpha, max atom move = 1 5.2952e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24478 | 0.24478 | 0.24478 | 0.0 | 86.48 Neigh | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.67 Comm | 0.0082419 | 0.0082419 | 0.0082419 | 0.0 | 2.91 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.13 Other | | 0.0277 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005140 -390.26415 -390.26415 -41.48144 -10.314073 -72.664389 -41.465859 -390.26415 0 1005200 -390.26419 -390.26419 1.1587314 1.0618397 1.2293155 1.185039 -390.26419 0 1005300 -390.26419 -390.26419 -0.32106701 0.46679658 -1.737376 0.30737835 -390.26419 0 1005400 -390.26419 -390.26419 0.59953917 0.60440179 0.20251721 0.99169851 -390.26419 0 1005500 -390.26419 -390.26419 -0.051354883 -0.27905684 0.28725274 -0.16226056 -390.26419 0 1005600 -390.26419 -390.26419 -0.029823559 -0.013693546 -0.030376782 -0.045400349 -390.26419 0 1005700 -390.26419 -390.26419 -0.012200493 -0.010168645 -0.015564352 -0.010868483 -390.26419 0 1005800 -390.26419 -390.26419 -0.0044932683 -0.01150327 0.0043652991 -0.0063418342 -390.26419 0 1005900 -390.26419 -390.26419 0.004385437 0.0036678179 0.0050612428 0.0044272502 -390.26419 0 1006000 -390.26419 -390.26419 -0.0041882037 0.0058919581 -0.017017488 -0.0014390811 -390.26419 0 1006100 -390.26419 -390.26419 -0.00096686091 0.00046197181 -0.0049319742 0.0015694196 -390.26419 0 1006200 -390.26419 -390.26419 4.954169e-06 -0.00077072783 -4.8075762e-05 0.0008336661 -390.26419 0 1006300 -390.26419 -390.26419 -1.7234886e-05 2.3252676e-05 5.8398931e-05 -0.00013335627 -390.26419 0 1006399 -390.26419 -390.26419 7.6725129e-07 4.5507698e-07 6.399206e-06 -4.5525292e-06 -390.26419 0 Loop time of 0.90975 on 1 procs for 1259 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264148439 -390.264187008 -390.264187008 Force two-norm initial, final = 0.103155 9.55956e-09 Force max component initial, final = 0.087852 7.73674e-09 Final line search alpha, max atom move = 1 7.73674e-09 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77552 | 0.77552 | 0.77552 | 0.0 | 85.24 Neigh | 0.004571 | 0.004571 | 0.004571 | 0.0 | 0.50 Comm | 0.029299 | 0.029299 | 0.029299 | 0.0 | 3.22 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.15 Other | | 0.09876 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006399 -390.26563 -390.26563 -124.62108 -159.52501 -68.606703 -145.73153 -390.26563 0 1006400 -390.26564 -390.26564 23.93988 9.3969231 72.216128 -9.7934099 -390.26564 0 1006500 -390.26596 -390.26596 20.050147 25.885533 22.288419 11.976488 -390.26596 0 1006600 -390.26598 -390.26598 -1.569775 2.2328783 -4.5881715 -2.354032 -390.26598 0 1006700 -390.26598 -390.26598 -0.68220766 -1.679417 -0.013742554 -0.35346343 -390.26598 0 1006800 -390.26599 -390.26599 -1.1122436 -4.1869794 1.0587773 -0.20852888 -390.26599 0 1006900 -390.26599 -390.26599 -0.50876004 -0.81298431 -0.15062007 -0.56267573 -390.26599 0 1007000 -390.26599 -390.26599 -0.028689191 0.11904254 -0.019588254 -0.18552186 -390.26599 0 1007100 -390.26599 -390.26599 -0.091359701 -0.20021408 0.12136129 -0.19522631 -390.26599 0 1007200 -390.26599 -390.26599 0.049283002 0.038138716 0.030884969 0.07882532 -390.26599 0 1007300 -390.26599 -390.26599 -0.0041563215 -0.0052921059 -0.0084016037 0.0012247453 -390.26599 0 1007358 -390.26599 -390.26599 -0.0045723429 -0.0056415661 -0.00077602863 -0.007299434 -390.26599 0 Loop time of 1.27213 on 1 procs for 959 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265628704 -390.265986677 -390.265986677 Force two-norm initial, final = 0.279469 1.16884e-05 Force max component initial, final = 0.192856 8.8235e-06 Final line search alpha, max atom move = 1 8.8235e-06 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 80.68 Neigh | 0.037921 | 0.037921 | 0.037921 | 0.0 | 2.98 Comm | 0.053546 | 0.053546 | 0.053546 | 0.0 | 4.21 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.07 Other | | 0.1532 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007358 -390.27161 -390.27161 -121.28782 -130.83947 -59.809618 -173.21437 -390.27161 0 1007400 -390.27205 -390.27205 8.3432712 26.041357 -0.69612249 -0.31542077 -390.27205 0 1007500 -390.27208 -390.27208 -2.2491317 -3.8000697 -1.95437 -0.9929555 -390.27208 0 1007600 -390.27208 -390.27208 -2.6852923 -5.6370551 -1.9992694 -0.41955251 -390.27208 0 1007700 -390.27208 -390.27208 -0.42429923 -0.50989176 -0.28629063 -0.4767153 -390.27208 0 1007800 -390.27208 -390.27208 -0.45805843 -0.77264547 -0.50242885 -0.099100985 -390.27208 0 1007900 -390.27208 -390.27208 0.033487276 0.036029438 -0.04324854 0.10768093 -390.27208 0 1008000 -390.27208 -390.27208 0.017762564 0.01932525 0.0092552693 0.024707174 -390.27208 0 1008100 -390.27208 -390.27208 0.012465782 0.010043938 0.01575187 0.011601538 -390.27208 0 1008200 -390.27208 -390.27208 0.0005797305 -0.0024255271 0.0033369307 0.00082778788 -390.27208 0 1008300 -390.27208 -390.27208 0.00052235287 -0.00030233894 -0.0001597332 0.0020291308 -390.27208 0 1008400 -390.27208 -390.27208 0.0014050652 0.0012132082 0.0019252547 0.0010767328 -390.27208 0 1008500 -390.27208 -390.27208 6.2606584e-05 -0.0001594374 2.9264145e-05 0.00031799301 -390.27208 0 1008600 -390.27208 -390.27208 1.7539151e-07 1.0071331e-06 9.0380882e-07 -1.3847674e-06 -390.27208 0 1008700 -390.27208 -390.27208 5.6704483e-07 6.7099861e-07 5.5500767e-07 4.751282e-07 -390.27208 0 1008800 -390.27208 -390.27208 2.4017518e-09 1.3756939e-09 5.4151587e-09 4.144028e-10 -390.27208 0 1008859 -390.27208 -390.27208 9.7769664e-11 4.218161e-09 -5.3465327e-09 1.4216807e-09 -390.27208 0 Loop time of 1.52688 on 1 procs for 1501 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271611467 -390.272083432 -390.272083432 Force two-norm initial, final = 0.280924 8.64512e-12 Force max component initial, final = 0.209358 6.46108e-12 Final line search alpha, max atom move = 1 6.46108e-12 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2467 | 1.2467 | 1.2467 | 0.0 | 81.65 Neigh | 0.069849 | 0.069849 | 0.069849 | 0.0 | 4.57 Comm | 0.036817 | 0.036817 | 0.036817 | 0.0 | 2.41 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.10 Other | | 0.1717 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14411 ave 14411 max 14411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14411 Ave neighs/atom = 124.233 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008859 -390.28087 -390.28087 -113.70029 -91.490081 -55.706326 -193.90445 -390.28087 0 1008900 -390.28155 -390.28155 -35.300436 -8.5896767 -65.578016 -31.733616 -390.28155 0 1009000 -390.28159 -390.28159 -7.9950579 -6.3699055 -9.1141958 -8.5010724 -390.28159 0 1009100 -390.2816 -390.2816 -0.45984876 -2.139055 -0.0076493929 0.76715809 -390.2816 0 1009200 -390.2816 -390.2816 -0.14055945 -0.16054211 -0.14358761 -0.11754862 -390.2816 0 1009300 -390.2816 -390.2816 -0.026338658 -0.06524833 -0.024788215 0.011020569 -390.2816 0 1009400 -390.2816 -390.2816 -0.032782189 -0.036789162 -0.037085824 -0.024471582 -390.2816 0 1009500 -390.2816 -390.2816 0.0024568708 0.012910615 0.0058007157 -0.011340718 -390.2816 0 1009523 -390.2816 -390.2816 0.035596487 0.061184699 0.046977586 -0.0013728245 -390.2816 0 Loop time of 0.524167 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280865659 -390.281604964 -390.281604964 Force two-norm initial, final = 0.28002 9.59321e-05 Force max component initial, final = 0.234331 7.39296e-05 Final line search alpha, max atom move = 1 7.39296e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40419 | 0.40419 | 0.40419 | 0.0 | 77.11 Neigh | 0.045599 | 0.045599 | 0.045599 | 0.0 | 8.70 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 3.66 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.14 Other | | 0.05431 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009523 -390.29291 -390.29291 -112.10559 -60.12915 -55.129442 -221.05819 -390.29291 0 1009600 -390.29393 -390.29393 -3.476403 -18.000723 3.6174154 3.9540982 -390.29393 0 1009700 -390.29397 -390.29397 2.4103886 -1.3245419 3.8232061 4.7325016 -390.29397 0 1009800 -390.29398 -390.29398 -1.1489243 -0.026281088 -1.4897884 -1.9307034 -390.29398 0 1009900 -390.29398 -390.29398 -0.83019763 -1.5423259 -0.60697421 -0.34129275 -390.29398 0 1010000 -390.29398 -390.29398 0.75382242 1.3952194 0.53905553 0.32719235 -390.29398 0 1010100 -390.29398 -390.29398 -0.016715288 -0.026469433 0.0049897481 -0.028666179 -390.29398 0 1010200 -390.29398 -390.29398 -0.0013307901 0.0010552729 -0.005225906 0.00017826296 -390.29398 0 1010277 -390.29398 -390.29398 -0.0022364987 -0.001447717 -0.0036469843 -0.0016147948 -390.29398 0 Loop time of 0.73798 on 1 procs for 754 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292909648 -390.293978609 -390.293978609 Force two-norm initial, final = 0.301037 6.59591e-06 Force max component initial, final = 0.267097 4.40556e-06 Final line search alpha, max atom move = 1 4.40556e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59843 | 0.59843 | 0.59843 | 0.0 | 81.09 Neigh | 0.033617 | 0.033617 | 0.033617 | 0.0 | 4.56 Comm | 0.035819 | 0.035819 | 0.035819 | 0.0 | 4.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.11 Other | | 0.0692 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010277 -390.308 -390.308 -136.56701 -44.128619 -103.93264 -261.63976 -390.308 0 1010300 -390.30941 -390.30941 -109.18665 -156.39767 -103.50164 -67.660649 -390.30941 0 1010400 -390.30956 -390.30956 -3.480664 -8.1620598 -0.40405248 -1.8758798 -390.30956 0 1010500 -390.30961 -390.30961 3.1093469 18.3523 -6.7136524 -2.3106069 -390.30961 0 1010600 -390.30963 -390.30963 -0.28368885 0.016033352 -0.50001597 -0.36708393 -390.30963 0 1010700 -390.30963 -390.30963 -0.21806134 -0.77727834 0.036165622 0.086928692 -390.30963 0 1010800 -390.30963 -390.30963 -0.18969068 -0.28925323 -0.39079487 0.11097607 -390.30963 0 1010900 -390.30963 -390.30963 0.2823462 0.49389181 0.24260724 0.11053956 -390.30963 0 1011000 -390.30963 -390.30963 0.094017485 0.07883748 0.35730624 -0.15409127 -390.30963 0 1011100 -390.30963 -390.30963 0.00055016224 0.0010165892 -0.00031497036 0.00094886793 -390.30963 0 1011200 -390.30963 -390.30963 0.00016643312 0.00017402408 0.00039077955 -6.5504278e-05 -390.30963 0 1011300 -390.30963 -390.30963 0.00063401842 0.00060043933 0.0010774538 0.00022416213 -390.30963 0 1011400 -390.30963 -390.30963 -2.0106431e-06 4.6161023e-06 3.2369003e-05 -4.3017034e-05 -390.30963 0 1011419 -390.30963 -390.30963 -1.8879053e-08 -4.2711505e-11 8.9018533e-08 -1.4561298e-07 -390.30963 0 Loop time of 0.837915 on 1 procs for 1142 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308000839 -390.309627616 -390.309627616 Force two-norm initial, final = 0.364019 1.61782e-09 Force max component initial, final = 0.316059 3.48089e-10 Final line search alpha, max atom move = 1 3.48089e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68788 | 0.68788 | 0.68788 | 0.0 | 82.09 Neigh | 0.028756 | 0.028756 | 0.028756 | 0.0 | 3.43 Comm | 0.028672 | 0.028672 | 0.028672 | 0.0 | 3.42 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.15 Other | | 0.09113 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011419 -390.32629 -390.32629 -129.68053 -22.973604 -93.688634 -272.37935 -390.32629 0 1011500 -390.32809 -390.32809 -4.6585987 -9.9839956 -3.4788059 -0.51299449 -390.32809 0 1011600 -390.32815 -390.32815 4.1215816 5.6748315 2.9780957 3.7118175 -390.32815 0 1011700 -390.32816 -390.32816 -11.064319 -13.23389 -10.665618 -9.2934486 -390.32816 0 1011800 -390.32817 -390.32817 0.56650154 0.39555437 0.90362384 0.40032643 -390.32817 0 1011900 -390.32817 -390.32817 -0.60762304 -1.0636427 -0.14084799 -0.61837847 -390.32817 0 1012000 -390.32817 -390.32817 -0.28339811 -0.81153754 0.35301397 -0.39167075 -390.32817 0 1012100 -390.32817 -390.32817 0.84137491 1.5926515 0.72406488 0.20740835 -390.32817 0 1012200 -390.32817 -390.32817 -0.029154488 -0.0027682103 -0.052810002 -0.031885252 -390.32817 0 1012300 -390.32817 -390.32817 -0.12015778 -0.13717434 -0.063718518 -0.1595805 -390.32817 0 1012400 -390.32817 -390.32817 -0.0056403975 -0.0084519168 -0.015755102 0.0072858267 -390.32817 0 1012415 -390.32817 -390.32817 0.010731013 -0.0010420391 0.024386432 0.0088486443 -390.32817 0 Loop time of 0.736363 on 1 procs for 996 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.326285813 -390.328167744 -390.328167744 Force two-norm initial, final = 0.371644 3.29001e-05 Force max component initial, final = 0.328937 2.94437e-05 Final line search alpha, max atom move = 1 2.94437e-05 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6026 | 0.6026 | 0.6026 | 0.0 | 81.83 Neigh | 0.026343 | 0.026343 | 0.026343 | 0.0 | 3.58 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 3.45 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.14 Other | | 0.08078 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012415 -390.34655 -390.34655 -152.58111 -21.7776 -82.560083 -353.40566 -390.34655 0 1012500 -390.34893 -390.34893 -16.102623 -28.71973 -4.8234238 -14.764714 -390.34893 0 1012600 -390.34899 -390.34899 -5.3349898 -8.8689901 -1.1866934 -5.9492857 -390.34899 0 1012700 -390.349 -390.349 -1.3750534 -2.8113064 0.76711376 -2.0809675 -390.349 0 1012800 -390.34901 -390.34901 0.26243301 -0.2362891 1.1744568 -0.15086869 -390.34901 0 1012900 -390.34901 -390.34901 -0.67357366 0.53922175 -2.9190287 0.35908593 -390.34901 0 1013000 -390.34902 -390.34902 0.017106562 -0.065828687 -0.089830736 0.20697911 -390.34902 0 1013100 -390.34902 -390.34902 -0.088896778 -0.080121004 -0.11964811 -0.066921222 -390.34902 0 1013200 -390.34902 -390.34902 -0.0040426702 -0.0024950322 -0.0088155408 -0.00081743765 -390.34902 0 1013300 -390.34902 -390.34902 0.022524462 0.051624367 0.031601334 -0.015652315 -390.34902 0 1013400 -390.34902 -390.34902 -0.0026563705 -0.002894519 -0.0011966666 -0.0038779259 -390.34902 0 1013470 -390.34902 -390.34902 -0.00029766849 0.0024187342 0.0005280955 -0.0038398352 -390.34902 0 Loop time of 0.794984 on 1 procs for 1055 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346548082 -390.349015454 -390.349015454 Force two-norm initial, final = 0.462447 5.60479e-06 Force max component initial, final = 0.426679 4.63627e-06 Final line search alpha, max atom move = 1 4.63627e-06 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62961 | 0.62961 | 0.62961 | 0.0 | 79.20 Neigh | 0.041921 | 0.041921 | 0.041921 | 0.0 | 5.27 Comm | 0.025618 | 0.025618 | 0.025618 | 0.0 | 3.22 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.14 Other | | 0.09655 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013470 -390.36943 -390.36943 -308.61004 -138.14534 -94.153683 -693.5311 -390.36943 0 1013500 -390.37503 -390.37503 75.212788 109.61833 59.037369 56.98267 -390.37503 0 1013600 -390.37585 -390.37585 -17.13921 -20.079206 -9.7009349 -21.637489 -390.37585 0 1013700 -390.3759 -390.3759 -0.0058218956 -1.5554211 2.8532 -1.3152446 -390.3759 0 1013800 -390.3759 -390.3759 3.069289 0.24816589 8.5013387 0.45836227 -390.3759 0 1013900 -390.3759 -390.3759 2.0229557 3.1177592 0.063033886 2.8880741 -390.3759 0 1014000 -390.3759 -390.3759 1.221742 1.242578 1.3431992 1.0794487 -390.3759 0 1014100 -390.3759 -390.3759 0.22991793 0.037723447 0.62024419 0.031786157 -390.3759 0 1014200 -390.3759 -390.3759 -0.18577872 -0.25285458 -0.020224342 -0.28425725 -390.3759 0 1014300 -390.3759 -390.3759 0.00094276802 0.00046033652 0.001403819 0.00096414857 -390.3759 0 1014360 -390.3759 -390.3759 0.00074968188 0.0011894406 0.00078828725 0.00027131777 -390.3759 0 Loop time of 0.715502 on 1 procs for 890 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369428668 -390.37590348 -390.37590348 Force two-norm initial, final = 0.881039 2.02973e-06 Force max component initial, final = 0.837084 1.43451e-06 Final line search alpha, max atom move = 1 1.43451e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56505 | 0.56505 | 0.56505 | 0.0 | 78.97 Neigh | 0.050614 | 0.050614 | 0.050614 | 0.0 | 7.07 Comm | 0.025082 | 0.025082 | 0.025082 | 0.0 | 3.51 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.13 Other | | 0.07367 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 131 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014360 -390.4067 -390.4067 -335.70647 -166.05142 -109.75854 -731.30945 -390.4067 0 1014400 -390.41319 -390.41319 19.607687 21.089265 20.33859 17.395205 -390.41319 0 1014500 -390.4138 -390.4138 -7.9101313 3.3613553 -26.280509 -0.81123977 -390.4138 0 1014600 -390.41384 -390.41384 -4.5015304 -0.50731591 -13.392594 0.39531838 -390.41384 0 1014700 -390.41385 -390.41385 -0.62224012 -0.3663116 -2.0976594 0.59725063 -390.41385 0 1014800 -390.41385 -390.41385 2.4112733 2.0085284 1.7897047 3.4355868 -390.41385 0 1014900 -390.41385 -390.41385 1.2632924 2.2569541 1.1304505 0.40247246 -390.41385 0 1015000 -390.41385 -390.41385 0.58917222 0.89833225 0.62388719 0.24529722 -390.41385 0 1015100 -390.41385 -390.41385 0.062337289 0.17357721 0.20295631 -0.18952165 -390.41385 0 1015177 -390.41385 -390.41385 0.0070465728 0.032812756 0.031663836 -0.043336874 -390.41385 0 Loop time of 0.649359 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40670368 -390.413853775 -390.413853775 Force two-norm initial, final = 0.93768 8.34014e-05 Force max component initial, final = 0.882111 5.22912e-05 Final line search alpha, max atom move = 1 5.22912e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50258 | 0.50258 | 0.50258 | 0.0 | 77.40 Neigh | 0.055465 | 0.055465 | 0.055465 | 0.0 | 8.54 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 3.64 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.13 Other | | 0.06665 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015177 -390.45299 -390.45299 -381.1607 -227.75791 -143.17644 -772.54774 -390.45299 0 1015200 -390.46008 -390.46008 -22.009952 -4.0894898 -20.287072 -41.653294 -390.46008 0 1015300 -390.46131 -390.46131 -7.3843189 -10.246329 -14.6117 2.7050716 -390.46131 0 1015400 -390.46142 -390.46142 -1.2141379 1.1000622 -0.54364558 -4.1988304 -390.46142 0 1015500 -390.46142 -390.46142 -1.8699578 -0.36303661 -1.5359978 -3.7108389 -390.46142 0 1015600 -390.46142 -390.46142 1.1620185 1.1914543 1.9692695 0.32533176 -390.46142 0 1015700 -390.46142 -390.46142 0.10117764 0.070555408 0.11084425 0.12213327 -390.46142 0 1015800 -390.46142 -390.46142 -0.015666677 -0.015865231 -0.010853462 -0.020281339 -390.46142 0 1015900 -390.46142 -390.46142 -0.040846763 -0.051233078 -0.049315527 -0.021991685 -390.46142 0 1015973 -390.46142 -390.46142 0.003001926 0.0042380761 0.0036603454 0.0011073563 -390.46142 0 Loop time of 0.680752 on 1 procs for 796 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452994373 -390.461421802 -390.461421802 Force two-norm initial, final = 1.01254 1.36162e-05 Force max component initial, final = 0.93135 5.10523e-06 Final line search alpha, max atom move = 1 5.10523e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51288 | 0.51288 | 0.51288 | 0.0 | 75.34 Neigh | 0.06433 | 0.06433 | 0.06433 | 0.0 | 9.45 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 3.56 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.13 Other | | 0.07824 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 171 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015973 -390.50805 -390.50805 -341.23171 -184.60066 -110.15403 -728.94044 -390.50805 0 1016000 -390.51469 -390.51469 66.47387 84.376127 -5.6402564 120.68574 -390.51469 0 1016100 -390.51546 -390.51546 24.843216 21.598215 32.404683 20.52675 -390.51546 0 1016200 -390.51552 -390.51552 1.0045362 2.574137 2.5558643 -2.1163927 -390.51552 0 1016300 -390.51552 -390.51552 0.6540952 0.68659183 0.73320354 0.54249024 -390.51552 0 1016400 -390.51552 -390.51552 0.75402783 1.006607 0.68859354 0.56688295 -390.51552 0 1016500 -390.51552 -390.51552 -0.83058075 -0.78563722 -0.87634487 -0.82976017 -390.51552 0 1016590 -390.51552 -390.51552 0.082689698 0.091570436 0.065670968 0.090827691 -390.51552 0 Loop time of 0.9521 on 1 procs for 617 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508054672 -390.515521041 -390.515521041 Force two-norm initial, final = 0.943496 0.000209194 Force max component initial, final = 0.878198 0.000110238 Final line search alpha, max atom move = 1 0.000110238 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74452 | 0.74452 | 0.74452 | 0.0 | 78.20 Neigh | 0.10716 | 0.10716 | 0.10716 | 0.0 | 11.26 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 1.91 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.07 Other | | 0.08149 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016590 -390.56293 -390.56293 -281.14061 -149.30191 -70.709821 -623.41009 -390.56293 0 1016600 -390.56683 -390.56683 227.74003 254.9425 116.33757 311.94002 -390.56683 0 1016700 -390.56853 -390.56853 -14.693811 -25.135241 -20.468694 1.5225035 -390.56853 0 1016800 -390.56857 -390.56857 -8.3168126 -9.029489 -8.7152697 -7.2056791 -390.56857 0 1016900 -390.56859 -390.56859 8.0279741 9.2910527 8.2822647 6.5106049 -390.56859 0 1017000 -390.5686 -390.5686 0.85352 0.57725486 -0.051924478 2.0352296 -390.5686 0 1017100 -390.5686 -390.5686 0.97582037 1.1557409 1.0742921 0.69742813 -390.5686 0 1017200 -390.5686 -390.5686 -0.061152 -0.15934347 -0.06629486 0.042182333 -390.5686 0 1017300 -390.5686 -390.5686 0.0011324109 -0.0012134752 0.0042099333 0.00040077447 -390.5686 0 1017387 -390.5686 -390.5686 -0.020111779 -0.0098081239 -0.026237179 -0.024290034 -390.5686 0 Loop time of 0.651389 on 1 procs for 797 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.562933705 -390.568596904 -390.568596904 Force two-norm initial, final = 0.802284 4.52165e-05 Force max component initial, final = 0.75064 3.15744e-05 Final line search alpha, max atom move = 1 3.15744e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52371 | 0.52371 | 0.52371 | 0.0 | 80.40 Neigh | 0.05213 | 0.05213 | 0.05213 | 0.0 | 8.00 Comm | 0.020609 | 0.020609 | 0.020609 | 0.0 | 3.16 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.11 Other | | 0.05404 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017387 -390.60888 -390.60888 -230.02768 -142.14706 -40.457771 -507.47821 -390.60888 0 1017400 -390.6117 -390.6117 14.324012 -12.122372 11.293372 43.801035 -390.6117 0 1017500 -390.61244 -390.61244 22.495383 28.135991 27.584595 11.765562 -390.61244 0 1017600 -390.61252 -390.61252 1.3200761 2.3476436 1.8392832 -0.22669854 -390.61252 0 1017700 -390.61253 -390.61253 -0.13831296 -0.83437429 -0.033016497 0.4524519 -390.61253 0 1017800 -390.61253 -390.61253 0.58991251 0.72807334 0.64092809 0.40073609 -390.61253 0 1017900 -390.61253 -390.61253 -0.25004925 -0.54499531 -0.45415206 0.24899962 -390.61253 0 1018000 -390.61253 -390.61253 -0.099763547 -0.099833736 -0.10743801 -0.092018899 -390.61253 0 1018100 -390.61253 -390.61253 0.042367031 0.0055278236 0.050591119 0.07098215 -390.61253 0 1018200 -390.61253 -390.61253 0.018532957 -0.006612916 0.052157237 0.010054552 -390.61253 0 1018300 -390.61253 -390.61253 0.016046184 -0.0069316902 0.038682486 0.016387755 -390.61253 0 1018400 -390.61253 -390.61253 0.003264932 0.0074084988 -0.0086915537 0.011077851 -390.61253 0 1018446 -390.61253 -390.61253 -0.0046528435 0.0088252893 -0.01665077 -0.0061330502 -390.61253 0 Loop time of 0.736424 on 1 procs for 1059 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.60888262 -390.612526375 -390.612526375 Force two-norm initial, final = 0.657583 2.54985e-05 Force max component initial, final = 0.610801 2.00307e-05 Final line search alpha, max atom move = 1 2.00307e-05 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59784 | 0.59784 | 0.59784 | 0.0 | 81.18 Neigh | 0.045104 | 0.045104 | 0.045104 | 0.0 | 6.12 Comm | 0.024353 | 0.024353 | 0.024353 | 0.0 | 3.31 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.13 Other | | 0.06796 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018446 -390.63943 -390.63943 -142.70722 -118.90915 6.3229936 -315.53549 -390.63943 0 1018500 -390.64072 -390.64072 -36.147968 -25.783201 -32.606362 -50.054342 -390.64072 0 1018600 -390.64078 -390.64078 -4.6816204 -4.2820436 -3.7255913 -6.0372264 -390.64078 0 1018700 -390.64079 -390.64079 1.0224073 0.021322729 1.8749726 1.1709265 -390.64079 0 1018800 -390.64079 -390.64079 -0.019058268 -0.070579888 -0.010482535 0.02388762 -390.64079 0 1018900 -390.64079 -390.64079 -0.027259585 -0.031550774 -0.029861649 -0.020366331 -390.64079 0 1019000 -390.64079 -390.64079 -0.027454656 -0.0064114503 -0.035251286 -0.040701233 -390.64079 0 1019100 -390.64079 -390.64079 -0.004519162 -0.0019027696 -0.00055928083 -0.011095435 -390.64079 0 1019200 -390.64079 -390.64079 -0.0043815222 -0.0049043271 -0.003540683 -0.0046995565 -390.64079 0 1019300 -390.64079 -390.64079 0.00075868121 0.0007094056 0.0026993754 -0.0011327374 -390.64079 0 1019400 -390.64079 -390.64079 0.0013444591 0.0016460025 0.0016648273 0.00072254751 -390.64079 0 1019500 -390.64079 -390.64079 0.0003013074 0.0012668636 -0.0051327409 0.0047697995 -390.64079 0 1019600 -390.64079 -390.64079 -2.0481908e-07 -1.1371131e-07 1.2490646e-07 -6.2565239e-07 -390.64079 0 1019700 -390.64079 -390.64079 -1.2103439e-07 -6.1237084e-08 -2.3021062e-07 -7.1655471e-08 -390.64079 0 1019728 -390.64079 -390.64079 -5.2273802e-09 -8.3547111e-09 -6.0386667e-09 -1.2887628e-09 -390.64079 0 Loop time of 0.979242 on 1 procs for 1282 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.63942584 -390.640787227 -390.640787227 Force two-norm initial, final = 0.419355 1.32866e-11 Force max component initial, final = 0.379641 1.00503e-11 Final line search alpha, max atom move = 1 1.00503e-11 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76584 | 0.76584 | 0.76584 | 0.0 | 78.21 Neigh | 0.055442 | 0.055442 | 0.055442 | 0.0 | 5.66 Comm | 0.031023 | 0.031023 | 0.031023 | 0.0 | 3.17 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.03 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.13 Other | | 0.1254 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019728 -390.65012 -390.65012 -48.140315 -92.735532 48.374202 -100.05961 -390.65012 0 1019800 -390.65027 -390.65027 -1.3842578 -2.5112581 -0.88742852 -0.75408671 -390.65027 0 1019900 -390.65028 -390.65028 0.83065266 0.83131128 0.74209762 0.9185491 -390.65028 0 1020000 -390.65028 -390.65028 -0.11813039 -0.095155585 -0.17769537 -0.08154022 -390.65028 0 1020100 -390.65028 -390.65028 -0.046192626 -0.031427301 -0.059824004 -0.047326571 -390.65028 0 1020200 -390.65028 -390.65028 0.003329076 0.0015590744 0.0068408337 0.0015873199 -390.65028 0 1020300 -390.65028 -390.65028 0.00038191932 -0.00051314415 0.00073674753 0.00092215457 -390.65028 0 1020341 -390.65028 -390.65028 -0.0019248228 -0.0018035008 -0.0022693064 -0.0017016611 -390.65028 0 Loop time of 0.430383 on 1 procs for 613 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.650122143 -390.650279152 -390.650279152 Force two-norm initial, final = 0.177247 4.09099e-06 Force max component initial, final = 0.120365 2.7292e-06 Final line search alpha, max atom move = 1 2.7292e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3578 | 0.3578 | 0.3578 | 0.0 | 83.14 Neigh | 0.012351 | 0.012351 | 0.012351 | 0.0 | 2.87 Comm | 0.014325 | 0.014325 | 0.014325 | 0.0 | 3.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.15 Other | | 0.04514 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14547 Ave neighs/atom = 125.405 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020341 -390.64252 -390.64252 34.234935 -57.5602 74.957462 85.307544 -390.64252 0 1020400 -390.64263 -390.64263 4.2014598 4.6209943 4.2432804 3.7401046 -390.64263 0 1020500 -390.64263 -390.64263 0.0083197988 0.29904421 -0.99182114 0.71773632 -390.64263 0 1020600 -390.64263 -390.64263 -0.0067495018 -0.007913765 -0.037806343 0.025471603 -390.64263 0 1020692 -390.64263 -390.64263 0.014101675 0.014477238 0.012523489 0.0153043 -390.64263 0 Loop time of 0.270197 on 1 procs for 351 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.642524315 -390.642634563 -390.642634563 Force two-norm initial, final = 0.155973 3.12404e-05 Force max component initial, final = 0.102612 1.84077e-05 Final line search alpha, max atom move = 1 1.84077e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21443 | 0.21443 | 0.21443 | 0.0 | 79.36 Neigh | 0.016814 | 0.016814 | 0.016814 | 0.0 | 6.22 Comm | 0.0097122 | 0.0097122 | 0.0097122 | 0.0 | 3.59 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.14 Other | | 0.02881 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14536 Ave neighs/atom = 125.31 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020692 -390.6221 -390.6221 99.501967 -14.615621 89.548877 223.57264 -390.6221 0 1020700 -390.6226 -390.6226 85.795113 133.77548 21.686334 101.92352 -390.6226 0 1020800 -390.62276 -390.62276 12.521945 12.973529 11.902795 12.689511 -390.62276 0 1020900 -390.62277 -390.62277 -0.069252983 -0.10661818 0.044576715 -0.14571748 -390.62277 0 1021000 -390.62277 -390.62277 -0.018371332 -0.27085495 0.18456775 0.031173209 -390.62277 0 1021100 -390.62277 -390.62277 -0.092650849 -0.05190599 -0.087709807 -0.13833675 -390.62277 0 1021153 -390.62277 -390.62277 0.013877517 0.028738553 0.0069041107 0.0059898867 -390.62277 0 Loop time of 0.356028 on 1 procs for 461 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.622099726 -390.622774765 -390.622774765 Force two-norm initial, final = 0.299933 4.28567e-05 Force max component initial, final = 0.268937 3.45789e-05 Final line search alpha, max atom move = 1 3.45789e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28178 | 0.28178 | 0.28178 | 0.0 | 79.15 Neigh | 0.023564 | 0.023564 | 0.023564 | 0.0 | 6.62 Comm | 0.012662 | 0.012662 | 0.012662 | 0.0 | 3.56 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.14 Other | | 0.03743 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021153 -390.59533 -390.59533 149.58991 40.925135 94.762527 313.08207 -390.59533 0 1021200 -390.5965 -390.5965 2.729914 0.75240926 2.3567234 5.0806092 -390.5965 0 1021300 -390.59657 -390.59657 2.8593906 -1.5781229 6.0486137 4.1076811 -390.59657 0 1021400 -390.59658 -390.59658 0.15034751 0.13624915 0.11196604 0.20282734 -390.59658 0 1021500 -390.59658 -390.59658 0.070108559 -0.061903851 0.10016107 0.17206846 -390.59658 0 1021600 -390.59658 -390.59658 0.067342537 0.10349921 -0.016617955 0.11514636 -390.59658 0 1021700 -390.59658 -390.59658 -0.0028348826 -0.0022771077 -0.0036138884 -0.0026136516 -390.59658 0 1021800 -390.59658 -390.59658 -0.0055436219 -0.0073435854 -0.01357023 0.0042829499 -390.59658 0 1021898 -390.59658 -390.59658 -0.002726517 -0.0041058026 -0.0025725616 -0.0015011867 -390.59658 0 Loop time of 0.658731 on 1 procs for 745 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.595334073 -390.596576184 -390.596576184 Force two-norm initial, final = 0.409856 6.33527e-06 Force max component initial, final = 0.376661 4.9409e-06 Final line search alpha, max atom move = 1 4.9409e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53601 | 0.53601 | 0.53601 | 0.0 | 81.37 Neigh | 0.039925 | 0.039925 | 0.039925 | 0.0 | 6.06 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 3.17 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.13 Other | | 0.06092 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021898 -390.56788 -390.56788 180.12116 100.42065 90.250869 349.69195 -390.56788 0 1021900 -390.56798 -390.56798 -54.246146 -55.34284 -49.738788 -57.65681 -390.56798 0 1022000 -390.56937 -390.56937 -45.300875 -46.237659 -35.449242 -54.215724 -390.56937 0 1022100 -390.56942 -390.56942 -0.45150813 -0.21585436 -0.45790046 -0.68076956 -390.56942 0 1022200 -390.56942 -390.56942 -0.80934964 -0.82694412 -0.63823374 -0.96287105 -390.56942 0 1022300 -390.56942 -390.56942 -0.72772561 -1.0040629 -0.76088461 -0.41822936 -390.56942 0 1022400 -390.56942 -390.56942 0.012123951 -0.11707295 0.087381027 0.066063778 -390.56942 0 1022500 -390.56942 -390.56942 0.014220778 0.01001724 -0.015022517 0.047667609 -390.56942 0 1022600 -390.56942 -390.56942 -0.015364608 -0.035957956 -0.0038880005 -0.0062478679 -390.56942 0 1022700 -390.56942 -390.56942 -0.0012178995 -0.0058724502 -0.0025621343 0.0047808861 -390.56942 0 1022800 -390.56942 -390.56942 3.12838e-07 -1.586282e-05 5.09908e-05 -3.4189466e-05 -390.56942 0 1022900 -390.56942 -390.56942 1.9080829e-07 2.8230376e-07 -3.992841e-07 6.894052e-07 -390.56942 0 1023000 -390.56942 -390.56942 -1.9280495e-09 -5.4507715e-09 -3.4213982e-10 8.7627641e-12 -390.56942 0 1023034 -390.56942 -390.56942 -2.6187567e-08 -3.1934327e-08 -2.7225758e-08 -1.9402616e-08 -390.56942 0 Loop time of 0.828135 on 1 procs for 1136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.567875576 -390.569423265 -390.569423265 Force two-norm initial, final = 0.464816 5.61323e-11 Force max component initial, final = 0.420794 3.84352e-11 Final line search alpha, max atom move = 1 3.84352e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66393 | 0.66393 | 0.66393 | 0.0 | 80.17 Neigh | 0.046468 | 0.046468 | 0.046468 | 0.0 | 5.61 Comm | 0.029253 | 0.029253 | 0.029253 | 0.0 | 3.53 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.13 Other | | 0.08716 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 125 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023034 -390.54378 -390.54378 211.92069 175.01272 91.031362 369.71798 -390.54378 0 1023100 -390.54514 -390.54514 5.287527 4.4132733 4.0625917 7.386716 -390.54514 0 1023200 -390.54523 -390.54523 2.4960674 -1.0813307 0.71243934 7.8570935 -390.54523 0 1023300 -390.54523 -390.54523 -0.019189596 0.33432894 -0.1189065 -0.27299123 -390.54523 0 1023400 -390.54523 -390.54523 0.056761115 0.081467559 0.044997877 0.04381791 -390.54523 0 1023500 -390.54523 -390.54523 -0.094774427 -0.059558767 -0.16845275 -0.056311764 -390.54523 0 1023600 -390.54523 -390.54523 0.0050875951 -0.053060669 0.10188464 -0.033561182 -390.54523 0 1023700 -390.54523 -390.54523 -0.00027903914 0.00033285569 -0.0013377119 0.0001677388 -390.54523 0 1023720 -390.54523 -390.54523 -0.0012649795 -0.0017759819 -0.0019940574 -2.4899261e-05 -390.54523 0 Loop time of 0.63817 on 1 procs for 686 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.543780412 -390.545230802 -390.545230802 Force two-norm initial, final = 0.516871 3.22634e-06 Force max component initial, final = 0.445003 2.40126e-06 Final line search alpha, max atom move = 1 2.40126e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50228 | 0.50228 | 0.50228 | 0.0 | 78.71 Neigh | 0.046279 | 0.046279 | 0.046279 | 0.0 | 7.25 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 3.03 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.11 Other | | 0.06941 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023720 -390.52608 -390.52608 223.35289 255.78062 75.460232 338.81782 -390.52608 0 1023800 -390.52727 -390.52727 -6.0844574 -7.5899659 -4.5192203 -6.1441861 -390.52727 0 1023900 -390.5273 -390.5273 1.4906688 2.4231569 1.7906206 0.25822877 -390.5273 0 1024000 -390.52731 -390.52731 -0.79635969 -0.44911238 -0.87613245 -1.0638342 -390.52731 0 1024100 -390.52731 -390.52731 0.0097644354 -0.010057872 0.0088701604 0.030481018 -390.52731 0 1024200 -390.52731 -390.52731 0.19994295 0.32140546 0.36486056 -0.086437181 -390.52731 0 1024300 -390.52731 -390.52731 0.0099142331 0.015798433 0.10527006 -0.091325791 -390.52731 0 1024400 -390.52731 -390.52731 0.0019331074 0.00021171868 0.0083394729 -0.0027518693 -390.52731 0 1024500 -390.52731 -390.52731 0.00059110315 0.00055983966 0.0008178569 0.00039561288 -390.52731 0 1024600 -390.52731 -390.52731 -2.4664943e-06 -2.0210177e-06 -2.1904584e-06 -3.1880069e-06 -390.52731 0 1024700 -390.52731 -390.52731 -3.1595076e-09 -4.2560499e-08 -1.2813734e-07 1.6121931e-07 -390.52731 0 1024762 -390.52731 -390.52731 2.9114148e-08 -1.7194682e-08 1.3241598e-07 -2.7878851e-08 -390.52731 0 Loop time of 0.903207 on 1 procs for 1042 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526084533 -390.5273105 -390.5273105 Force two-norm initial, final = 0.528177 1.72548e-10 Force max component initial, final = 0.407927 1.59518e-10 Final line search alpha, max atom move = 1 1.59518e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73557 | 0.73557 | 0.73557 | 0.0 | 81.44 Neigh | 0.049764 | 0.049764 | 0.049764 | 0.0 | 5.51 Comm | 0.029425 | 0.029425 | 0.029425 | 0.0 | 3.26 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.13 Other | | 0.08708 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024762 -390.51582 -390.51582 173.39369 201.70561 48.165358 270.3101 -390.51582 0 1024800 -390.51652 -390.51652 23.402383 26.13651 6.7696956 37.300943 -390.51652 0 1024900 -390.5166 -390.5166 12.707988 11.843147 8.8608638 17.419951 -390.5166 0 1025000 -390.51661 -390.51661 -0.16196283 -0.17316422 0.24585199 -0.55857626 -390.51661 0 1025100 -390.51662 -390.51662 -1.0889965 -2.4209703 -2.3014267 1.4554074 -390.51662 0 1025200 -390.51662 -390.51662 0.005499529 0.082736695 0.20059169 -0.2668298 -390.51662 0 1025300 -390.51662 -390.51662 0.25115952 0.4914057 0.059780329 0.20229254 -390.51662 0 1025400 -390.51662 -390.51662 0.14347704 0.29013225 0.11600709 0.024291793 -390.51662 0 1025500 -390.51662 -390.51662 -0.00092514214 -0.00058306847 -0.0022787691 8.6411099e-05 -390.51662 0 1025600 -390.51662 -390.51662 5.1035728e-05 1.1036179e-05 3.4584602e-05 0.0001074864 -390.51662 0 1025647 -390.51662 -390.51662 -1.7633191e-06 3.7799605e-05 0.00021031529 -0.00025340485 -390.51662 0 Loop time of 0.905683 on 1 procs for 885 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515822104 -390.516616253 -390.516616253 Force two-norm initial, final = 0.415919 4.02085e-07 Force max component initial, final = 0.325541 3.05196e-07 Final line search alpha, max atom move = 1 3.05196e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68301 | 0.68301 | 0.68301 | 0.0 | 75.41 Neigh | 0.10119 | 0.10119 | 0.10119 | 0.0 | 11.17 Comm | 0.040362 | 0.040362 | 0.040362 | 0.0 | 4.46 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0092814 | 0.0092814 | 0.0092814 | 0.0 | 1.02 Other | | 0.07165 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025647 -390.50794 -390.50794 67.623546 -1.4010384 24.612785 179.65889 -390.50794 0 1025700 -390.50817 -390.50817 6.8836011 6.9574684 8.7169828 4.976352 -390.50817 0 1025800 -390.50819 -390.50819 5.6021861 3.9130165 8.3685868 4.524955 -390.50819 0 1025900 -390.5082 -390.5082 -0.030640056 -0.046179567 0.13626182 -0.18200243 -390.5082 0 1026000 -390.5082 -390.5082 -0.09720903 -0.065904394 -0.14625634 -0.07946636 -390.5082 0 1026100 -390.5082 -390.5082 -0.042753774 -0.014815457 -0.10725079 -0.0061950768 -390.5082 0 1026200 -390.5082 -390.5082 -0.0102287 -0.028948365 -0.029679364 0.02794163 -390.5082 0 1026300 -390.5082 -390.5082 -0.0026090291 -0.0037630762 -0.0011185766 -0.0029454344 -390.5082 0 1026400 -390.5082 -390.5082 0.00018047479 0.00017719256 0.00020769775 0.00015653405 -390.5082 0 1026500 -390.5082 -390.5082 0.00059549022 0.00062839457 0.00050102218 0.00065705391 -390.5082 0 1026559 -390.5082 -390.5082 -9.1054511e-07 1.6137691e-05 -7.6572263e-06 -1.12121e-05 -390.5082 0 Loop time of 0.93073 on 1 procs for 912 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507940291 -390.508199241 -390.508199241 Force two-norm initial, final = 0.220812 2.64475e-08 Force max component initial, final = 0.216425 1.94438e-08 Final line search alpha, max atom move = 1 1.94438e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72722 | 0.72722 | 0.72722 | 0.0 | 78.13 Neigh | 0.067112 | 0.067112 | 0.067112 | 0.0 | 7.21 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 2.65 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.10 Other | | 0.1107 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026559 -390.49925 -390.49925 57.82635 11.428434 13.788955 148.26166 -390.49925 0 1026600 -390.49935 -390.49935 -6.2533449 -8.0298597 -0.46106962 -10.269106 -390.49935 0 1026700 -390.49937 -390.49937 -2.3608942 -1.7137101 -2.6108203 -2.7581523 -390.49937 0 1026800 -390.49938 -390.49938 -0.479024 -0.43282442 -0.76072957 -0.243518 -390.49938 0 1026900 -390.49938 -390.49938 0.076594866 0.010914982 0.16037188 0.05849774 -390.49938 0 1027000 -390.49938 -390.49938 0.017893226 0.0082012571 0.062476446 -0.016998026 -390.49938 0 1027100 -390.49938 -390.49938 -0.011711759 -0.0066752272 -0.0018562771 -0.026603772 -390.49938 0 1027200 -390.49938 -390.49938 -0.001140365 -0.0045966696 0.0029688541 -0.0017932796 -390.49938 0 1027300 -390.49938 -390.49938 0.0011036001 0.00099030798 0.0014731689 0.00084732352 -390.49938 0 1027373 -390.49938 -390.49938 -0.0010825459 -0.001046581 -0.0012719186 -0.00092913798 -390.49938 0 Loop time of 0.634876 on 1 procs for 814 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499251072 -390.499376484 -390.499376484 Force two-norm initial, final = 0.180909 2.28125e-06 Force max component initial, final = 0.178622 1.53256e-06 Final line search alpha, max atom move = 1 1.53256e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49451 | 0.49451 | 0.49451 | 0.0 | 77.89 Neigh | 0.048796 | 0.048796 | 0.048796 | 0.0 | 7.69 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 3.67 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.14 Other | | 0.0672 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027373 -390.49009 -390.49009 30.388697 -12.504214 3.6253599 100.04494 -390.49009 0 1027400 -390.49014 -390.49014 -1.7905659 -4.8902822 6.7372704 -7.218686 -390.49014 0 1027500 -390.49015 -390.49015 -1.1696319 0.70131408 -1.0126034 -3.1976064 -390.49015 0 1027600 -390.49015 -390.49015 -0.059580617 -0.038901651 -0.090217903 -0.049622297 -390.49015 0 1027700 -390.49016 -390.49016 -0.064659668 -0.12591207 -0.038869708 -0.029197224 -390.49016 0 1027800 -390.49016 -390.49016 0.00030923145 0.004559352 -0.00056751394 -0.0030641437 -390.49016 0 1027900 -390.49016 -390.49016 -0.004433412 -0.018927613 0.0081530166 -0.0025256393 -390.49016 0 1028000 -390.49016 -390.49016 -0.0067539213 0.0043732265 -0.016919968 -0.0077150223 -390.49016 0 1028100 -390.49016 -390.49016 0.0053800376 0.0055237718 -0.0015840347 0.012200376 -390.49016 0 1028200 -390.49016 -390.49016 -5.219596e-05 -0.00010582689 -1.3859679e-05 -3.6901311e-05 -390.49016 0 1028300 -390.49016 -390.49016 8.1342842e-05 -6.4487123e-05 0.00022385685 8.4658802e-05 -390.49016 0 1028400 -390.49016 -390.49016 8.7498868e-06 7.632435e-06 -8.5075987e-06 2.7124824e-05 -390.49016 0 1028417 -390.49016 -390.49016 -3.7766849e-06 -5.0376035e-05 -5.1488484e-06 4.4194829e-05 -390.49016 0 Loop time of 0.830257 on 1 procs for 1044 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490091287 -390.490155051 -390.490155051 Force two-norm initial, final = 0.12284 8.38917e-08 Force max component initial, final = 0.120541 6.07044e-08 Final line search alpha, max atom move = 1 6.07044e-08 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69872 | 0.69872 | 0.69872 | 0.0 | 84.16 Neigh | 0.012541 | 0.012541 | 0.012541 | 0.0 | 1.51 Comm | 0.024799 | 0.024799 | 0.024799 | 0.0 | 2.99 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.013406 | 0.013406 | 0.013406 | 0.0 | 1.61 Other | | 0.08057 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028417 -390.48334 -390.48334 -59.878809 -193.14836 -16.67138 30.183317 -390.48334 0 1028500 -390.48354 -390.48354 0.19965877 -0.03838786 0.47323928 0.16412489 -390.48354 0 1028600 -390.48354 -390.48354 -0.013552818 -0.054969218 -0.018828658 0.033139423 -390.48354 0 1028616 -390.48354 -390.48354 0.0083757651 0.011061016 0.020394067 -0.0063277873 -390.48354 0 Loop time of 0.144455 on 1 procs for 199 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483335467 -390.48354129 -390.48354129 Force two-norm initial, final = 0.240534 3.97079e-05 Force max component initial, final = 0.232731 2.45693e-05 Final line search alpha, max atom move = 1 2.45693e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11501 | 0.11501 | 0.11501 | 0.0 | 79.62 Neigh | 0.0086024 | 0.0086024 | 0.0086024 | 0.0 | 5.96 Comm | 0.0052061 | 0.0052061 | 0.0052061 | 0.0 | 3.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.13 Other | | 0.01542 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028616 -390.48347 -390.48347 -112.36068 -242.7986 -44.820818 -49.462611 -390.48347 0 1028700 -390.48392 -390.48392 -0.82973894 -1.1565666 1.6977201 -3.0303703 -390.48392 0 1028800 -390.48393 -390.48393 -2.4789385 -5.4808375 -3.3302056 1.3742276 -390.48393 0 1028900 -390.48393 -390.48393 0.059110474 0.017115528 0.047452663 0.11276323 -390.48393 0 1029000 -390.48393 -390.48393 -0.026636758 -0.035362052 0.014249866 -0.058798088 -390.48393 0 1029100 -390.48393 -390.48393 0.045933547 -0.011333276 0.17546022 -0.026326301 -390.48393 0 1029131 -390.48393 -390.48393 -0.0068421675 -0.00036587147 -0.046472639 0.026312008 -390.48393 0 Loop time of 0.384724 on 1 procs for 515 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483470421 -390.483928857 -390.483928857 Force two-norm initial, final = 0.310605 7.42844e-05 Force max component initial, final = 0.292525 5.59733e-05 Final line search alpha, max atom move = 1 5.59733e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31528 | 0.31528 | 0.31528 | 0.0 | 81.95 Neigh | 0.016771 | 0.016771 | 0.016771 | 0.0 | 4.36 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 3.34 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.14 Other | | 0.03919 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029131 -390.49003 -390.49003 -74.303568 -154.46597 -41.107849 -27.33688 -390.49003 0 1029200 -390.49048 -390.49048 1.8095808 -0.15964434 0.22333332 5.3650535 -390.49048 0 1029300 -390.49049 -390.49049 1.1828439 -1.2283341 -1.6682224 6.4450882 -390.49049 0 1029400 -390.49049 -390.49049 -0.056716436 -0.22027967 0.78863186 -0.73850149 -390.49049 0 1029500 -390.49049 -390.49049 0.00010849284 -0.045425487 0.15400768 -0.10825671 -390.49049 0 1029600 -390.49049 -390.49049 0.029417842 0.033798085 0.042048002 0.012407438 -390.49049 0 1029700 -390.49049 -390.49049 -0.068131928 0.047334791 -0.23499705 -0.016733522 -390.49049 0 1029800 -390.49049 -390.49049 0.046610209 0.04270233 0.054135476 0.042992821 -390.49049 0 1029900 -390.49049 -390.49049 -0.004153147 -0.010844318 0.0086107196 -0.010225842 -390.49049 0 1030000 -390.49049 -390.49049 0.0034006804 0.0070001771 -0.00045707812 0.0036589423 -390.49049 0 1030100 -390.49049 -390.49049 -0.00097478391 -0.0002323027 -0.0016082106 -0.0010838385 -390.49049 0 1030163 -390.49049 -390.49049 -0.00041559596 -0.00095729072 -4.5140356e-05 -0.00024435682 -390.49049 0 Loop time of 0.772551 on 1 procs for 1032 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4900332 -390.490494811 -390.490494811 Force two-norm initial, final = 0.207363 1.40322e-06 Force max component initial, final = 0.186063 1.15319e-06 Final line search alpha, max atom move = 1 1.15319e-06 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64322 | 0.64322 | 0.64322 | 0.0 | 83.26 Neigh | 0.020261 | 0.020261 | 0.020261 | 0.0 | 2.62 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 3.30 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.14 Other | | 0.08226 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030163 -390.50039 -390.50039 -32.957401 -77.206537 -35.333537 13.66787 -390.50039 0 1030200 -390.5008 -390.5008 5.8182242 4.3658135 6.4951774 6.5936817 -390.5008 0 1030300 -390.5008 -390.5008 -3.1353045 1.2094273 -5.9900352 -4.6253055 -390.5008 0 1030400 -390.5008 -390.5008 0.12843944 0.12973672 0.18370367 0.071877946 -390.5008 0 1030500 -390.5008 -390.5008 0.22453799 0.25285336 0.17522206 0.24553855 -390.5008 0 1030600 -390.5008 -390.5008 -0.0096411248 -0.013392706 -0.027157914 0.011627246 -390.5008 0 1030700 -390.5008 -390.5008 -0.001596635 -0.0014903996 -0.0038618782 0.00056237286 -390.5008 0 1030800 -390.5008 -390.5008 -0.00073017866 -0.0033520365 9.9155272e-05 0.0010623453 -390.5008 0 1030900 -390.5008 -390.5008 0.0007570013 0.0027215538 -0.00020030861 -0.00025024133 -390.5008 0 1031000 -390.5008 -390.5008 7.5111425e-05 7.5261906e-05 0.00014889096 1.1814052e-06 -390.5008 0 1031100 -390.5008 -390.5008 8.8169606e-07 -4.1510136e-06 7.6894437e-06 -8.9334193e-07 -390.5008 0 1031145 -390.5008 -390.5008 -5.8566339e-08 -1.2795695e-07 -8.8294547e-08 4.0552481e-08 -390.5008 0 Loop time of 0.675052 on 1 procs for 982 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500392206 -390.500797682 -390.500797682 Force two-norm initial, final = 0.123404 8.61792e-10 Force max component initial, final = 0.0929831 2.40113e-10 Final line search alpha, max atom move = 1 2.40113e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56743 | 0.56743 | 0.56743 | 0.0 | 84.06 Neigh | 0.0087688 | 0.0087688 | 0.0087688 | 0.0 | 1.30 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 3.39 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.16 Other | | 0.07475 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031145 -390.51189 -390.51189 18.430015 -9.925528 -24.603115 89.818688 -390.51189 0 1031200 -390.51217 -390.51217 -0.38124876 0.59037535 -0.7140582 -1.0200634 -390.51217 0 1031300 -390.51217 -390.51217 1.1587386 0.082666489 1.5793263 1.814223 -390.51217 0 1031400 -390.51217 -390.51217 -0.023837839 -0.019670643 -0.079406668 0.027563795 -390.51217 0 1031500 -390.51217 -390.51217 -0.011902948 -0.013947093 -0.018299007 -0.0034627451 -390.51217 0 1031600 -390.51217 -390.51217 -0.02030409 -0.027047896 -0.012907052 -0.020957321 -390.51217 0 1031700 -390.51217 -390.51217 -0.0019252848 -0.0031076677 -0.001246657 -0.0014215296 -390.51217 0 1031800 -390.51217 -390.51217 -0.0011636786 -0.0056227556 0.00095384955 0.0011778703 -390.51217 0 1031900 -390.51217 -390.51217 1.1085595e-05 3.1873373e-05 -1.8788967e-05 2.0172379e-05 -390.51217 0 1031996 -390.51217 -390.51217 2.3831123e-05 1.9186088e-05 3.074473e-05 2.1562552e-05 -390.51217 0 Loop time of 0.597046 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511892711 -390.512170086 -390.512170086 Force two-norm initial, final = 0.125579 5.42538e-08 Force max component initial, final = 0.108165 3.70285e-08 Final line search alpha, max atom move = 1 3.70285e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49637 | 0.49637 | 0.49637 | 0.0 | 83.14 Neigh | 0.012095 | 0.012095 | 0.012095 | 0.0 | 2.03 Comm | 0.020408 | 0.020408 | 0.020408 | 0.0 | 3.42 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.14 Other | | 0.06716 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031996 -390.52107 -390.52107 9.7178778 16.209137 -25.718725 38.663222 -390.52107 0 1032000 -390.52114 -390.52114 -211.62231 -183.96054 -125.68961 -325.21678 -390.52114 0 1032100 -390.52121 -390.52121 0.24206735 0.19865473 0.33275958 0.19478774 -390.52121 0 1032200 -390.52121 -390.52121 -0.054686951 -0.24886197 0.15827759 -0.073476469 -390.52121 0 1032300 -390.52121 -390.52121 0.01455434 0.18631951 -0.11029003 -0.032366462 -390.52121 0 1032400 -390.52121 -390.52121 0.033217197 0.032975387 0.040527029 0.026149176 -390.52121 0 1032500 -390.52121 -390.52121 0.0084021679 0.009549066 0.0087252419 0.0069321959 -390.52121 0 1032600 -390.52121 -390.52121 0.0072320022 0.013665363 0.0069108241 0.0011198193 -390.52121 0 1032700 -390.52121 -390.52121 0.018273002 0.040766025 0.015201913 -0.0011489313 -390.52121 0 1032800 -390.52121 -390.52121 0.0013512219 0.0015138262 0.0018870253 0.00065281426 -390.52121 0 1032900 -390.52121 -390.52121 4.3196808e-05 4.4694334e-05 3.9971203e-05 4.4924888e-05 -390.52121 0 1033000 -390.52121 -390.52121 2.5216269e-05 1.7525302e-05 2.2230745e-05 3.5892758e-05 -390.52121 0 1033100 -390.52121 -390.52121 7.46239e-08 -2.1952395e-08 -1.6247127e-08 2.6207122e-07 -390.52121 0 1033162 -390.52121 -390.52121 6.9961752e-09 7.9000339e-09 3.1003038e-09 9.9881879e-09 -390.52121 0 Loop time of 0.839359 on 1 procs for 1166 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521071304 -390.521214586 -390.521214586 Force two-norm initial, final = 0.0708986 2.34368e-11 Force max component initial, final = 0.0465623 1.20283e-11 Final line search alpha, max atom move = 1 1.20283e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71067 | 0.71067 | 0.71067 | 0.0 | 84.67 Neigh | 0.0062096 | 0.0062096 | 0.0062096 | 0.0 | 0.74 Comm | 0.028209 | 0.028209 | 0.028209 | 0.0 | 3.36 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.15 Other | | 0.09279 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033162 -390.52431 -390.52431 -2.1477343 22.359267 -18.615374 -10.187096 -390.52431 0 1033200 -390.52432 -390.52432 -0.72129938 -1.7603976 0.95770364 -1.3612042 -390.52432 0 1033300 -390.52432 -390.52432 -0.36486816 0.25955783 -0.17704936 -1.1771129 -390.52432 0 1033400 -390.52432 -390.52432 -0.058228789 -0.075967734 0.023617441 -0.12233607 -390.52432 0 1033500 -390.52432 -390.52432 0.0023214754 -0.0010535305 0.0040802184 0.0039377383 -390.52432 0 1033600 -390.52432 -390.52432 -0.00055018025 0.000974994 -0.0032973061 0.00067177136 -390.52432 0 1033700 -390.52432 -390.52432 -0.00061842975 -2.8664969e-05 -0.0030486522 0.0012220279 -390.52432 0 1033800 -390.52432 -390.52432 -0.00024058325 0.00041952238 -0.00041843141 -0.00072284073 -390.52432 0 1033900 -390.52432 -390.52432 -0.00060745023 -0.00033439003 -0.00085234191 -0.00063561876 -390.52432 0 1033952 -390.52432 -390.52432 -3.8678216e-05 2.9867571e-05 -8.9601049e-05 -5.6301171e-05 -390.52432 0 Loop time of 0.536881 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524313185 -390.524324664 -390.524324664 Force two-norm initial, final = 0.0388162 1.32706e-07 Force max component initial, final = 0.0269277 1.0791e-07 Final line search alpha, max atom move = 1 1.0791e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.454 | 0.454 | 0.454 | 0.0 | 84.56 Neigh | 0.0021007 | 0.0021007 | 0.0021007 | 0.0 | 0.39 Comm | 0.018294 | 0.018294 | 0.018294 | 0.0 | 3.41 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.14 Other | | 0.06156 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033952 -390.51894 -390.51894 -26.441271 12.287195 -12.610089 -79.00092 -390.51894 0 1034000 -390.51899 -390.51899 -0.95327016 -10.389191 -3.0720703 10.601451 -390.51899 0 1034100 -390.519 -390.519 0.54716862 1.329999 0.65939437 -0.34788751 -390.519 0 1034200 -390.519 -390.519 0.13380455 -0.25917276 0.7927093 -0.1321229 -390.519 0 1034300 -390.519 -390.519 0.029560646 0.045557103 0.019018327 0.024106508 -390.519 0 1034400 -390.519 -390.519 0.0043079307 -0.0072434509 0.0028996318 0.017267611 -390.519 0 1034500 -390.519 -390.519 3.8223625e-05 0.0013254844 -0.00082374967 -0.0003870639 -390.519 0 1034553 -390.519 -390.519 -0.0015834939 -0.00020011693 -0.0029934534 -0.0015569113 -390.519 0 Loop time of 0.398979 on 1 procs for 601 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518943678 -390.518996311 -390.518996311 Force two-norm initial, final = 0.0999712 5.53638e-06 Force max component initial, final = 0.0951412 3.6048e-06 Final line search alpha, max atom move = 1 3.6048e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32825 | 0.32825 | 0.32825 | 0.0 | 82.27 Neigh | 0.012511 | 0.012511 | 0.012511 | 0.0 | 3.14 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 3.50 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.14 Other | | 0.04356 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034553 -390.50281 -390.50281 -2.2233528 27.647064 0.16337645 -34.480499 -390.50281 0 1034600 -390.50322 -390.50322 0.4027218 1.3037395 -0.46369922 0.36812514 -390.50322 0 1034700 -390.50322 -390.50322 -0.20017045 -0.48239422 -0.062382977 -0.05573416 -390.50322 0 1034800 -390.50322 -390.50322 0.016633866 0.012058027 0.038385123 -0.00054155233 -390.50322 0 1034900 -390.50322 -390.50322 0.010605425 0.0074776569 0.012801636 0.011536982 -390.50322 0 1035000 -390.50322 -390.50322 -2.2727863e-05 0.00013426455 5.8871077e-05 -0.00026131921 -390.50322 0 1035100 -390.50322 -390.50322 -1.2938135e-06 4.069377e-06 1.7517695e-05 -2.5468512e-05 -390.50322 0 1035200 -390.50322 -390.50322 5.2175552e-07 1.8179937e-06 -7.0099982e-07 4.4827271e-07 -390.50322 0 1035300 -390.50322 -390.50322 6.8561267e-08 -4.9042148e-07 -2.3902934e-07 9.3513462e-07 -390.50322 0 1035400 -390.50322 -390.50322 2.4101689e-08 4.400379e-08 1.6330093e-08 1.1971184e-08 -390.50322 0 1035450 -390.50322 -390.50322 -1.3648032e-09 -5.4499305e-09 7.6652973e-09 -6.3097764e-09 -390.50322 0 Loop time of 0.600198 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502808437 -390.503216012 -390.503216012 Force two-norm initial, final = 0.0915448 2.35259e-11 Force max component initial, final = 0.0415232 9.23079e-12 Final line search alpha, max atom move = 1 9.23079e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5076 | 0.5076 | 0.5076 | 0.0 | 84.57 Neigh | 0.0040703 | 0.0040703 | 0.0040703 | 0.0 | 0.68 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 3.38 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.15 Other | | 0.06719 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035450 -390.47615 -390.47615 94.193707 73.445894 34.798654 174.33657 -390.47615 0 1035500 -390.47788 -390.47788 -25.496193 -37.934218 -0.11945182 -38.434908 -390.47788 0 1035600 -390.478 -390.478 0.66821831 -5.0895137 7.0842693 0.0098993447 -390.478 0 1035700 -390.47801 -390.47801 -0.0053566692 -0.33021682 0.070428274 0.24371854 -390.47801 0 1035800 -390.47801 -390.47801 0.76869451 1.6880559 1.0444823 -0.42645465 -390.47801 0 1035900 -390.47801 -390.47801 0.02579302 0.086664669 -0.12595847 0.11667286 -390.47801 0 1036000 -390.47801 -390.47801 -0.052176232 -0.08020159 -0.040914723 -0.035412383 -390.47801 0 1036100 -390.47801 -390.47801 0.014797246 -0.0029168661 0.063607019 -0.016298415 -390.47801 0 1036200 -390.47801 -390.47801 0.0027352436 -0.024327716 0.0042768365 0.02825661 -390.47801 0 1036300 -390.47801 -390.47801 0.0015855203 -0.008006846 0.0051035699 0.0076598369 -390.47801 0 1036400 -390.47801 -390.47801 -0.00075996253 -0.00089712933 -0.00068471625 -0.00069804201 -390.47801 0 1036500 -390.47801 -390.47801 5.4269332e-06 -4.6368639e-06 1.8079177e-06 1.9109746e-05 -390.47801 0 1036600 -390.47801 -390.47801 1.0094692e-06 9.2979621e-07 1.04522e-06 1.0533913e-06 -390.47801 0 1036700 -390.47801 -390.47801 -1.6351709e-08 -5.2370215e-08 -7.9523012e-10 4.1103172e-09 -390.47801 0 1036747 -390.47801 -390.47801 -9.9191828e-10 -6.6975456e-10 -1.26814e-09 -1.0378603e-09 -390.47801 0 Loop time of 0.935845 on 1 procs for 1297 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476151358 -390.478007325 -390.478007325 Force two-norm initial, final = 0.266199 3.30563e-12 Force max component initial, final = 0.209945 1.52759e-12 Final line search alpha, max atom move = 1 1.52759e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73167 | 0.73167 | 0.73167 | 0.0 | 78.18 Neigh | 0.071356 | 0.071356 | 0.071356 | 0.0 | 7.62 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 3.37 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.03 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.13 Other | | 0.0998 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 141 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036747 -390.44358 -390.44358 175.05973 108.62663 70.309154 346.2434 -390.44358 0 1036800 -390.44721 -390.44721 7.6360449 15.397469 10.135173 -2.624508 -390.44721 0 1036900 -390.44738 -390.44738 4.6632396 6.6795639 3.7790886 3.5310663 -390.44738 0 1037000 -390.44741 -390.44741 0.10247146 0.21687027 -0.067442627 0.15798673 -390.44741 0 1037100 -390.44741 -390.44741 -0.40190531 -0.09587513 -0.59988751 -0.5099533 -390.44741 0 1037200 -390.44741 -390.44741 0.064444961 0.047613346 0.12688555 0.018835991 -390.44741 0 1037300 -390.44741 -390.44741 0.064836529 0.1820827 0.27403084 -0.26160395 -390.44741 0 1037400 -390.44741 -390.44741 -0.0015289876 -0.011083972 0.0062776214 0.00021938787 -390.44741 0 1037500 -390.44741 -390.44741 0.00063918189 0.0010659145 0.00011831953 0.00073331162 -390.44741 0 1037536 -390.44741 -390.44741 -2.9666134e-05 -6.672995e-05 -8.2662731e-05 6.039428e-05 -390.44741 0 Loop time of 0.619674 on 1 procs for 789 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.443579592 -390.447410243 -390.447410243 Force two-norm initial, final = 0.480474 3.79668e-07 Force max component initial, final = 0.417076 1.122e-07 Final line search alpha, max atom move = 1 1.122e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50467 | 0.50467 | 0.50467 | 0.0 | 81.44 Neigh | 0.038606 | 0.038606 | 0.038606 | 0.0 | 6.23 Comm | 0.019759 | 0.019759 | 0.019759 | 0.0 | 3.19 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.04 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.05563 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037536 -390.41119 -390.41119 221.40815 144.28867 96.899676 423.0361 -390.41119 0 1037600 -390.41554 -390.41554 -0.60746926 -27.836403 11.683865 14.33013 -390.41554 0 1037700 -390.41569 -390.41569 14.226103 -0.033084993 22.328836 20.382557 -390.41569 0 1037800 -390.41574 -390.41574 -1.5497006 -4.2671378 -0.27409068 -0.10787325 -390.41574 0 1037900 -390.41575 -390.41575 -2.6375394 -3.8010165 -2.2083039 -1.9032978 -390.41575 0 1038000 -390.41575 -390.41575 -0.1581363 2.8470693 -1.8060663 -1.5154118 -390.41575 0 1038100 -390.41575 -390.41575 0.59181743 0.013852778 0.49296357 1.268636 -390.41575 0 1038200 -390.41575 -390.41575 -0.090460555 -0.098937435 -0.15732187 -0.015122361 -390.41575 0 1038300 -390.41575 -390.41575 -0.0048639294 -0.0104177 6.5632267e-05 -0.0042397207 -390.41575 0 1038400 -390.41575 -390.41575 -0.0020011826 0.001027355 -0.0084283278 0.001397425 -390.41575 0 1038500 -390.41575 -390.41575 -0.00067284458 -0.00026217458 -0.00072422778 -0.0010321314 -390.41575 0 1038600 -390.41575 -390.41575 7.4982442e-05 -1.3760551e-05 3.9122012e-05 0.00019958587 -390.41575 0 1038661 -390.41575 -390.41575 2.6511946e-05 0.00020562745 -7.6720149e-05 -4.9371468e-05 -390.41575 0 Loop time of 1.31928 on 1 procs for 1125 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41119173 -390.415747078 -390.415747078 Force two-norm initial, final = 0.588848 4.66858e-07 Force max component initial, final = 0.509783 2.47903e-07 Final line search alpha, max atom move = 1 2.47903e-07 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 84.29 Neigh | 0.059541 | 0.059541 | 0.059541 | 0.0 | 4.51 Comm | 0.029536 | 0.029536 | 0.029536 | 0.0 | 2.24 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.09 Other | | 0.1168 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 180 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038661 -390.38257 -390.38257 265.01528 182.93161 127.96191 484.15233 -390.38257 0 1038700 -390.38683 -390.38683 -50.252441 -18.112433 -38.950587 -93.694303 -390.38683 0 1038800 -390.38726 -390.38726 1.4394217 19.315216 -12.712557 -2.2843935 -390.38726 0 1038900 -390.38729 -390.38729 1.4504347 -1.7827778 3.0514838 3.082598 -390.38729 0 1039000 -390.38729 -390.38729 0.22003286 0.2290948 0.68824663 -0.25724286 -390.38729 0 1039100 -390.38729 -390.38729 0.61208134 0.57305506 0.64656871 0.61662025 -390.38729 0 1039200 -390.38729 -390.38729 -0.031638951 -0.0052976839 -0.00087186956 -0.0887473 -390.38729 0 1039300 -390.38729 -390.38729 -0.054496988 -0.070702709 -0.10600956 0.013221303 -390.38729 0 1039400 -390.38729 -390.38729 -0.025929775 -0.025223695 -0.028564132 -0.024001496 -390.38729 0 1039439 -390.38729 -390.38729 -0.016246583 -0.011491615 -0.0089067822 -0.028341351 -390.38729 0 Loop time of 0.594401 on 1 procs for 778 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.382568031 -390.387293074 -390.387293074 Force two-norm initial, final = 0.678407 4.29244e-05 Force max component initial, final = 0.58367 3.4166e-05 Final line search alpha, max atom move = 1 3.4166e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45128 | 0.45128 | 0.45128 | 0.0 | 75.92 Neigh | 0.057532 | 0.057532 | 0.057532 | 0.0 | 9.68 Comm | 0.02265 | 0.02265 | 0.02265 | 0.0 | 3.81 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.14 Other | | 0.06194 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039439 -390.35824 -390.35824 212.33156 110.65627 82.589809 443.74861 -390.35824 0 1039500 -390.36216 -390.36216 29.529525 78.800918 39.32689 -29.539232 -390.36216 0 1039600 -390.36243 -390.36243 -1.6363411 -2.7664771 -1.5266549 -0.61589149 -390.36243 0 1039700 -390.36248 -390.36248 3.9300119 6.8167579 4.1518864 0.82139147 -390.36248 0 1039800 -390.36249 -390.36249 0.31527233 1.9276129 -0.42743211 -0.55436381 -390.36249 0 1039900 -390.36249 -390.36249 0.18575708 0.43729644 -0.28746287 0.40743768 -390.36249 0 1040000 -390.36249 -390.36249 -0.018403656 -0.06219704 -0.015454486 0.022440556 -390.36249 0 1040100 -390.36249 -390.36249 -0.013531409 -0.020709697 -0.023769042 0.0038845119 -390.36249 0 1040200 -390.36249 -390.36249 -0.010920304 -0.010172201 -0.014910415 -0.0076782967 -390.36249 0 1040300 -390.36249 -390.36249 0.012849773 0.013900223 -0.00049688899 0.025145985 -390.36249 0 1040400 -390.36249 -390.36249 -1.0579017e-06 -1.2917874e-05 1.7149343e-06 8.029234e-06 -390.36249 0 1040500 -390.36249 -390.36249 -7.373307e-07 4.0316305e-07 -1.5358588e-06 -1.0792963e-06 -390.36249 0 1040600 -390.36249 -390.36249 6.2119706e-08 6.2450278e-08 6.069143e-08 6.3217411e-08 -390.36249 0 1040688 -390.36249 -390.36249 -1.4474402e-08 8.3448478e-10 -8.804782e-09 -3.5452908e-08 -390.36249 0 Loop time of 0.829205 on 1 procs for 1249 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358244361 -390.362486226 -390.362486226 Force two-norm initial, final = 0.595246 4.51405e-11 Force max component initial, final = 0.5352 4.27574e-11 Final line search alpha, max atom move = 1 4.27574e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64408 | 0.64408 | 0.64408 | 0.0 | 77.67 Neigh | 0.067734 | 0.067734 | 0.067734 | 0.0 | 8.17 Comm | 0.030445 | 0.030445 | 0.030445 | 0.0 | 3.67 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.14 Other | | 0.0856 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 176 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040688 -390.33812 -390.33812 200.27485 88.059677 83.882244 428.88261 -390.33812 0 1040700 -390.34073 -390.34073 97.739353 184.49143 80.295714 28.430918 -390.34073 0 1040800 -390.34143 -390.34143 -7.7372879 -24.470618 -6.4019485 7.6607029 -390.34143 0 1040900 -390.34155 -390.34155 2.0922827 5.3429146 1.1395372 -0.20560381 -390.34155 0 1041000 -390.34156 -390.34156 -3.3405175 -3.3082739 -4.7542423 -1.9590362 -390.34156 0 1041100 -390.34156 -390.34156 0.80553228 0.81556861 0.86584732 0.73518091 -390.34156 0 1041200 -390.34156 -390.34156 -0.77401436 -0.63678399 -0.98186476 -0.70339432 -390.34156 0 1041300 -390.34156 -390.34156 -0.1847067 -0.16675746 -0.22110917 -0.16625347 -390.34156 0 1041400 -390.34156 -390.34156 0.11880788 -0.11121066 0.52639312 -0.058758813 -390.34156 0 1041500 -390.34156 -390.34156 -0.1516321 -0.064933276 -0.29960164 -0.090361373 -390.34156 0 1041600 -390.34156 -390.34156 -0.1688928 -0.32395862 -0.093393262 -0.08932651 -390.34156 0 1041700 -390.34156 -390.34156 -0.21099216 -0.23371186 -0.12582509 -0.27343953 -390.34156 0 1041800 -390.34156 -390.34156 -0.034547881 -0.046277079 -0.064135302 0.0067687385 -390.34156 0 1041900 -390.34156 -390.34156 -0.00020067781 -0.00031831388 0.00086558909 -0.0011493086 -390.34156 0 1042000 -390.34156 -390.34156 -0.00034456239 7.933779e-05 -0.00042244638 -0.00069057858 -390.34156 0 1042100 -390.34156 -390.34156 -1.2107154e-06 9.5809488e-06 -4.6550208e-06 -8.5580743e-06 -390.34156 0 1042200 -390.34156 -390.34156 -4.0143989e-07 -5.6475777e-07 -5.2607232e-08 -5.8695468e-07 -390.34156 0 1042300 -390.34156 -390.34156 3.2458125e-09 4.8525571e-08 -7.7669996e-09 -3.1021134e-08 -390.34156 0 1042313 -390.34156 -390.34156 -4.5890528e-09 -1.4982629e-08 -3.0081717e-08 3.1297187e-08 -390.34156 0 Loop time of 1.14117 on 1 procs for 1625 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338118299 -390.341560721 -390.341560721 Force two-norm initial, final = 0.569007 5.63704e-11 Force max component initial, final = 0.517479 3.77608e-11 Final line search alpha, max atom move = 1 3.77608e-11 Iterations, force evaluations = 1625 3250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89067 | 0.89067 | 0.89067 | 0.0 | 78.05 Neigh | 0.088855 | 0.088855 | 0.088855 | 0.0 | 7.79 Comm | 0.04202 | 0.04202 | 0.04202 | 0.0 | 3.68 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.03 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.14 Other | | 0.1177 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 261 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042313 -390.31972 -390.31972 159.22218 36.704587 65.56093 375.40101 -390.31972 0 1042400 -390.32235 -390.32235 3.0674264 8.7547902 0.59475556 -0.1472666 -390.32235 0 1042500 -390.3224 -390.3224 -2.0703794 -4.2744053 -1.7228196 -0.21391344 -390.3224 0 1042600 -390.3224 -390.3224 2.0250069 -3.2780342 3.1951232 6.1579315 -390.3224 0 1042700 -390.3224 -390.3224 -1.0304381 -1.3425228 -1.1855256 -0.56326584 -390.3224 0 1042800 -390.3224 -390.3224 0.013379082 -0.0085689078 0.036820895 0.011885259 -390.3224 0 1042900 -390.3224 -390.3224 -0.014056867 0.0071968167 -0.047181665 -0.0021857545 -390.3224 0 1042990 -390.3224 -390.3224 0.043443173 0.014458243 0.0085865369 0.10728474 -390.3224 0 Loop time of 0.475007 on 1 procs for 677 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319716638 -390.322400234 -390.322400234 Force two-norm initial, final = 0.490179 0.000131662 Force max component initial, final = 0.453112 0.000129487 Final line search alpha, max atom move = 1 0.000129487 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35105 | 0.35105 | 0.35105 | 0.0 | 73.90 Neigh | 0.058715 | 0.058715 | 0.058715 | 0.0 | 12.36 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 3.90 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.13 Other | | 0.04597 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 174 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042990 -390.31966 -390.31966 -3.7341289 -3.3273361 -34.508083 26.633033 -390.31966 0 1043000 -390.31967 -390.31967 10.090921 14.911698 9.6481786 5.7128862 -390.31967 0 1043100 -390.31967 -390.31967 0.17707504 0.0030571073 0.2639123 0.26425573 -390.31967 0 1043200 -390.31967 -390.31967 0.015628437 -0.033911033 0.028344315 0.052452029 -390.31967 0 1043300 -390.31967 -390.31967 -0.046637879 -0.017421812 -0.087562075 -0.034929749 -390.31967 0 1043400 -390.31967 -390.31967 0.0091676521 0.012941694 0.0086992203 0.0058620418 -390.31967 0 1043405 -390.31967 -390.31967 -0.010001035 -0.0066758098 -0.016325617 -0.0070016801 -390.31967 0 Loop time of 0.496868 on 1 procs for 415 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319659359 -390.319673821 -390.319673821 Force two-norm initial, final = 0.0543246 3.1244e-05 Force max component initial, final = 0.0416637 1.97117e-05 Final line search alpha, max atom move = 1 1.97117e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3927 | 0.3927 | 0.3927 | 0.0 | 79.04 Neigh | 0.0128 | 0.0128 | 0.0128 | 0.0 | 2.58 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 3.45 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.07368 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043405 -390.30006 -390.30006 159.67588 49.817794 73.673253 355.53661 -390.30006 0 1043500 -390.30222 -390.30222 -20.335576 -30.827886 -19.173847 -11.004995 -390.30222 0 1043600 -390.30226 -390.30226 4.2103248 -6.8571025 7.3619328 12.126144 -390.30226 0 1043700 -390.30228 -390.30228 4.3247384 6.7352406 4.9806897 1.258285 -390.30228 0 1043800 -390.30228 -390.30228 -4.0664912 -7.1218634 -3.5547834 -1.5228267 -390.30228 0 1043900 -390.30228 -390.30228 -1.145145 -1.5797177 -1.1021763 -0.75354113 -390.30228 0 1044000 -390.30228 -390.30228 -0.0078350456 -0.034760896 0.0031577186 0.0080980405 -390.30228 0 1044100 -390.30228 -390.30228 0.063853775 0.054052233 0.14003549 -0.0025263982 -390.30228 0 1044200 -390.30228 -390.30228 -0.020641855 -0.012275795 -0.064026394 0.014376623 -390.30228 0 1044300 -390.30228 -390.30228 -0.015671387 -0.025099621 -0.0061912628 -0.015723276 -390.30228 0 1044374 -390.30228 -390.30228 -0.010916639 -0.0079467802 -0.0058941609 -0.018908975 -390.30228 0 Loop time of 0.876722 on 1 procs for 969 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.300058962 -390.302281047 -390.302281047 Force two-norm initial, final = 0.467241 3.25366e-05 Force max component initial, final = 0.429262 2.2829e-05 Final line search alpha, max atom move = 1 2.2829e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68764 | 0.68764 | 0.68764 | 0.0 | 78.43 Neigh | 0.084439 | 0.084439 | 0.084439 | 0.0 | 9.63 Comm | 0.028149 | 0.028149 | 0.028149 | 0.0 | 3.21 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.12 Other | | 0.07531 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 216 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044374 -390.2859 -390.2859 157.66082 69.706295 86.274088 317.00206 -390.2859 0 1044400 -390.28727 -390.28727 164.80004 248.77152 157.10503 88.523584 -390.28727 0 1044500 -390.28756 -390.28756 3.2298483 22.298916 -15.585219 2.9758474 -390.28756 0 1044600 -390.28759 -390.28759 -0.49753433 -0.30558812 -0.55153185 -0.63548301 -390.28759 0 1044700 -390.28759 -390.28759 -0.053286426 -0.02652095 0.12369225 -0.25703058 -390.28759 0 1044800 -390.28759 -390.28759 0.015453942 -0.08952208 0.051395551 0.084488356 -390.28759 0 1044900 -390.28759 -390.28759 0.13448229 0.004278247 0.024577262 0.37459135 -390.28759 0 1045000 -390.28759 -390.28759 -0.018327511 -0.021687051 0.12004759 -0.15334307 -390.28759 0 1045048 -390.28759 -390.28759 -0.0017887791 -0.0092971018 -0.034697703 0.038628467 -390.28759 0 Loop time of 0.641494 on 1 procs for 674 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285903373 -390.287586493 -390.287586493 Force two-norm initial, final = 0.426252 6.40864e-05 Force max component initial, final = 0.382843 4.66526e-05 Final line search alpha, max atom move = 1 4.66526e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46874 | 0.46874 | 0.46874 | 0.0 | 73.07 Neigh | 0.094186 | 0.094186 | 0.094186 | 0.0 | 14.68 Comm | 0.0211 | 0.0211 | 0.0211 | 0.0 | 3.29 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.11 Other | | 0.05658 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 160 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045048 -390.27508 -390.27508 155.28938 94.937622 99.302667 271.62784 -390.27508 0 1045100 -390.27622 -390.27622 -37.733427 -9.6077881 -55.521624 -48.070868 -390.27622 0 1045200 -390.27631 -390.27631 2.9589083 9.1470087 2.0985589 -2.3688428 -390.27631 0 1045300 -390.27632 -390.27632 7.8828241 -22.597697 12.067635 34.178535 -390.27632 0 1045400 -390.27633 -390.27633 -0.10073332 0.034455786 -0.12449102 -0.21216473 -390.27633 0 1045500 -390.27633 -390.27633 -0.010567212 0.032155922 -0.013056847 -0.050800711 -390.27633 0 1045600 -390.27633 -390.27633 -0.13108017 -0.22797972 0.009498204 -0.17475901 -390.27633 0 1045700 -390.27633 -390.27633 0.043473732 0.082981085 0.029739542 0.017700569 -390.27633 0 1045800 -390.27633 -390.27633 -0.013376792 -0.027435964 -0.017073661 0.0043792471 -390.27633 0 1045900 -390.27633 -390.27633 -0.016737623 -0.0099173472 -0.0058834097 -0.034412112 -390.27633 0 1046000 -390.27633 -390.27633 -0.002244134 0.0011724714 -0.0064010419 -0.0015038316 -390.27633 0 1046030 -390.27633 -390.27633 -0.000679825 -0.00073330628 -0.0010126375 -0.00029353121 -390.27633 0 Loop time of 0.761162 on 1 procs for 982 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275082993 -390.27633047 -390.27633047 Force two-norm initial, final = 0.38412 1.99348e-06 Force max component initial, final = 0.328143 1.22358e-06 Final line search alpha, max atom move = 1 1.22358e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5749 | 0.5749 | 0.5749 | 0.0 | 75.53 Neigh | 0.078759 | 0.078759 | 0.078759 | 0.0 | 10.35 Comm | 0.02876 | 0.02876 | 0.02876 | 0.0 | 3.78 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.14 Other | | 0.07748 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 220 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046030 -390.26786 -390.26786 127.84421 116.175 49.207847 218.14977 -390.26786 0 1046100 -390.2686 -390.2686 -7.0474753 -6.5416999 -7.2437679 -7.3569581 -390.2686 0 1046200 -390.26861 -390.26861 -6.758154 -4.2338092 -7.2731554 -8.7674973 -390.26861 0 1046300 -390.26862 -390.26862 0.23134213 0.030945879 0.39126906 0.27181145 -390.26862 0 1046400 -390.26862 -390.26862 -0.10771989 -0.18274777 -0.18358159 0.043169704 -390.26862 0 1046500 -390.26862 -390.26862 -0.70950216 -0.65164327 -0.49054176 -0.98632145 -390.26862 0 1046600 -390.26862 -390.26862 0.072845046 0.1040103 0.10371531 0.010809531 -390.26862 0 1046643 -390.26862 -390.26862 0.00088800269 0.0021749527 -0.00044926454 0.00093831988 -390.26862 0 Loop time of 0.513686 on 1 procs for 613 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267861479 -390.268624769 -390.268624769 Force two-norm initial, final = 0.317066 5.515e-06 Force max component initial, final = 0.263605 2.62846e-06 Final line search alpha, max atom move = 1 2.62846e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36714 | 0.36714 | 0.36714 | 0.0 | 71.47 Neigh | 0.075697 | 0.075697 | 0.075697 | 0.0 | 14.74 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 3.85 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.13 Other | | 0.05033 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 202 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046643 -390.26391 -390.26391 134.03493 161.2934 53.643467 187.16793 -390.26391 0 1046700 -390.2644 -390.2644 4.7511885 -11.467911 8.8900593 16.831418 -390.2644 0 1046800 -390.26443 -390.26443 1.1529807 1.1458033 0.51661637 1.7965223 -390.26443 0 1046900 -390.26443 -390.26443 -0.2442859 -0.19779218 0.94417523 -1.4792408 -390.26443 0 1047000 -390.26443 -390.26443 -0.072262017 0.1067052 -0.14898302 -0.17450823 -390.26443 0 1047100 -390.26443 -390.26443 -0.17338512 -0.25029511 -0.21267061 -0.057189636 -390.26443 0 1047200 -390.26443 -390.26443 0.4486279 1.0000633 -0.043884155 0.38970459 -390.26443 0 1047300 -390.26443 -390.26443 -0.0051180211 -0.0018992131 -0.0067045338 -0.0067503165 -390.26443 0 1047400 -390.26443 -390.26443 0.00075592888 -0.0042533466 -0.00046785625 0.0069889895 -390.26443 0 1047500 -390.26443 -390.26443 0.0023229445 0.0032108065 0.0018757913 0.0018822357 -390.26443 0 1047600 -390.26443 -390.26443 -0.0017013307 -0.0018124789 -0.0015776899 -0.0017138233 -390.26443 0 1047700 -390.26443 -390.26443 -0.0012779373 -0.0013947841 -0.0013599008 -0.0010791271 -390.26443 0 1047800 -390.26443 -390.26443 3.4272832e-05 -5.168172e-06 4.1620005e-05 6.6366663e-05 -390.26443 0 1047900 -390.26443 -390.26443 2.7806046e-05 -0.00019157192 0.00021830559 5.6684466e-05 -390.26443 0 1048000 -390.26443 -390.26443 -4.3105054e-05 -3.9048602e-06 -1.6950212e-05 -0.00010846009 -390.26443 0 1048061 -390.26443 -390.26443 7.572657e-07 1.1640771e-05 -5.2188065e-05 4.2819091e-05 -390.26443 0 Loop time of 1.18879 on 1 procs for 1418 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263909589 -390.264428124 -390.264428124 Force two-norm initial, final = 0.313832 8.56796e-08 Force max component initial, final = 0.226206 6.30883e-08 Final line search alpha, max atom move = 1 6.30883e-08 Iterations, force evaluations = 1418 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95069 | 0.95069 | 0.95069 | 0.0 | 79.97 Neigh | 0.052608 | 0.052608 | 0.052608 | 0.0 | 4.43 Comm | 0.036673 | 0.036673 | 0.036673 | 0.0 | 3.08 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.13 Other | | 0.147 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048061 -390.26427 -390.26427 114.48764 158.42814 58.175601 126.85917 -390.26427 0 1048100 -390.26452 -390.26452 14.741808 14.374633 52.749728 -22.898937 -390.26452 0 1048200 -390.26455 -390.26455 0.88407262 -2.0404952 5.9378064 -1.2450934 -390.26455 0 1048300 -390.26456 -390.26456 -0.43408292 -0.44502353 -0.57302327 -0.28420196 -390.26456 0 1048400 -390.26456 -390.26456 -0.10478308 -0.16374995 -0.31771599 0.16711672 -390.26456 0 1048500 -390.26456 -390.26456 0.19512213 0.20154642 0.35331978 0.030500201 -390.26456 0 1048600 -390.26456 -390.26456 -0.06452928 -0.27505177 0.091675537 -0.010211605 -390.26456 0 1048700 -390.26456 -390.26456 0.01024362 0.042631089 -0.13513309 0.12323286 -390.26456 0 1048800 -390.26456 -390.26456 -0.069511437 -0.10271529 -0.068356013 -0.037463009 -390.26456 0 1048830 -390.26456 -390.26456 -0.0060044109 -0.0069682858 -0.0058189692 -0.0052259776 -390.26456 0 Loop time of 0.576295 on 1 procs for 769 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264271618 -390.264558955 -390.264558955 Force two-norm initial, final = 0.259745 1.39322e-05 Force max component initial, final = 0.191511 8.42391e-06 Final line search alpha, max atom move = 1 8.42391e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46125 | 0.46125 | 0.46125 | 0.0 | 80.04 Neigh | 0.032485 | 0.032485 | 0.032485 | 0.0 | 5.64 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 3.55 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.14 Other | | 0.06118 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048830 -390.26513 -390.26513 5.495655 7.652832 -9.0538328 17.887966 -390.26513 0 1048900 -390.26514 -390.26514 0.29337162 0.19709787 -0.34489593 1.0279129 -390.26514 0 1049000 -390.26514 -390.26514 -0.017732812 -0.018118102 -0.01812918 -0.016951154 -390.26514 0 1049100 -390.26514 -390.26514 0.00052045735 -0.0010150938 0.0029707983 -0.00039433243 -390.26514 0 1049134 -390.26514 -390.26514 0.0054516117 0.014374022 0.003498605 -0.0015177922 -390.26514 0 Loop time of 0.212566 on 1 procs for 304 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265130195 -390.265135777 -390.265135777 Force two-norm initial, final = 0.0270623 2.88303e-05 Force max component initial, final = 0.0216271 1.73786e-05 Final line search alpha, max atom move = 1 1.73786e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1797 | 0.1797 | 0.1797 | 0.0 | 84.54 Neigh | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.57 Comm | 0.007153 | 0.007153 | 0.007153 | 0.0 | 3.37 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.15 Other | | 0.02415 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049134 -390.26424 -390.26424 -14.302259 5.0499565 -23.677545 -24.279189 -390.26424 0 1049200 -390.26425 -390.26425 -0.53253899 -2.8972581 -0.63107024 1.9307114 -390.26425 0 1049300 -390.26425 -390.26425 0.278631 0.30000609 0.29912021 0.2367667 -390.26425 0 1049400 -390.26425 -390.26425 0.0037563056 -0.0087160154 0.024547132 -0.0045621997 -390.26425 0 1049500 -390.26425 -390.26425 0.0037941051 0.001898265 0.001941835 0.0075422152 -390.26425 0 1049600 -390.26425 -390.26425 -0.0024576321 -0.0051134601 0.00015274508 -0.0024121813 -390.26425 0 1049692 -390.26425 -390.26425 -0.0032207934 -0.0040820716 0.00020906115 -0.0057893698 -390.26425 0 Loop time of 0.390678 on 1 procs for 558 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264238243 -390.264254343 -390.264254343 Force two-norm initial, final = 0.0428447 8.94362e-06 Force max component initial, final = 0.0293545 6.99959e-06 Final line search alpha, max atom move = 1 6.99959e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32853 | 0.32853 | 0.32853 | 0.0 | 84.09 Neigh | 0.0042531 | 0.0042531 | 0.0042531 | 0.0 | 1.09 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 3.37 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.14 Other | | 0.04406 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049692 -390.26467 -390.26467 -130.26919 -170.71199 -79.199787 -140.8958 -390.26467 0 1049700 -390.26492 -390.26492 -25.724619 -59.871276 -10.392382 -6.9101997 -390.26492 0 1049800 -390.26502 -390.26502 0.95526351 3.316623 -0.24579039 -0.20504206 -390.26502 0 1049900 -390.26503 -390.26503 -0.88766129 -0.17854133 -1.0868556 -1.3975869 -390.26503 0 1050000 -390.26503 -390.26503 0.044671565 0.078382206 0.033287421 0.022345067 -390.26503 0 1050100 -390.26503 -390.26503 -0.058414865 -0.20713695 0.16671094 -0.13481859 -390.26503 0 1050200 -390.26503 -390.26503 0.12014313 0.10759271 0.2762599 -0.023423229 -390.26503 0 1050300 -390.26503 -390.26503 -0.0054853201 -0.015620499 -0.0017420142 0.00090655306 -390.26503 0 1050400 -390.26503 -390.26503 0.010747896 0.022775857 -0.0074800277 0.016947861 -390.26503 0 1050500 -390.26503 -390.26503 -0.00018110985 -0.00034194631 -0.00018987977 -1.1503453e-05 -390.26503 0 Loop time of 0.547851 on 1 procs for 808 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264674072 -390.265031471 -390.265031471 Force two-norm initial, final = 0.289159 7.95991e-07 Force max component initial, final = 0.206393 4.13377e-07 Final line search alpha, max atom move = 1 4.13377e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45699 | 0.45699 | 0.45699 | 0.0 | 83.42 Neigh | 0.012477 | 0.012477 | 0.012477 | 0.0 | 2.28 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 3.36 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.14 Other | | 0.05906 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050500 -390.26973 -390.26973 -121.07769 -129.58066 -65.53089 -168.12151 -390.26973 0 1050600 -390.27021 -390.27021 1.2517966 -3.8281013 3.8557836 3.7277076 -390.27021 0 1050700 -390.27023 -390.27023 -3.901277 -6.6721747 -4.8445056 -0.18715067 -390.27023 0 1050800 -390.27023 -390.27023 3.0438256 1.5742345 3.8671799 3.6900623 -390.27023 0 1050900 -390.27023 -390.27023 0.37944038 0.40863893 0.39815325 0.33152897 -390.27023 0 1051000 -390.27023 -390.27023 0.014124157 0.034623777 0.005325239 0.0024234553 -390.27023 0 1051049 -390.27023 -390.27023 -0.085024236 -0.086159542 -0.056077262 -0.1128359 -390.27023 0 Loop time of 0.446841 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269725561 -390.270233293 -390.270233293 Force two-norm initial, final = 0.277284 0.000187059 Force max component initial, final = 0.203215 0.000136381 Final line search alpha, max atom move = 1 0.000136381 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34351 | 0.34351 | 0.34351 | 0.0 | 76.87 Neigh | 0.039175 | 0.039175 | 0.039175 | 0.0 | 8.77 Comm | 0.016408 | 0.016408 | 0.016408 | 0.0 | 3.67 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.14 Other | | 0.04705 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051049 -390.27821 -390.27821 -123.9643 -96.287254 -75.427118 -200.17852 -390.27821 0 1051100 -390.27894 -390.27894 -16.325263 -45.12077 -4.8835323 1.0285125 -390.27894 0 1051200 -390.27897 -390.27897 1.100584 5.7185895 0.050041583 -2.4668789 -390.27897 0 1051300 -390.27898 -390.27898 3.1219821 8.6167998 1.9649987 -1.215852 -390.27898 0 1051400 -390.27898 -390.27898 0.51203556 0.49383495 0.55334359 0.48892813 -390.27898 0 1051500 -390.27898 -390.27898 -0.57251793 -1.3329717 -0.35466874 -0.029913319 -390.27898 0 1051600 -390.27898 -390.27898 -0.19313309 0.037593661 -0.30268283 -0.3143101 -390.27898 0 1051700 -390.27898 -390.27898 0.040535436 0.13604546 -0.034947314 0.020508165 -390.27898 0 1051800 -390.27898 -390.27898 -0.0052533163 -0.047792804 0.027436253 0.0045966017 -390.27898 0 1051900 -390.27898 -390.27898 0.0010602518 0.0029393087 0.0017517305 -0.0015102838 -390.27898 0 1052000 -390.27898 -390.27898 0.042367336 0.032690178 0.025890732 0.068521099 -390.27898 0 1052100 -390.27898 -390.27898 -0.0059962478 -0.0098945793 -0.0089165977 0.00082243371 -390.27898 0 1052200 -390.27898 -390.27898 0.00013756322 -5.3172578e-05 -0.00022810593 0.00069396817 -390.27898 0 1052300 -390.27898 -390.27898 0.0001477406 0.00011558844 0.00019710063 0.00013053271 -390.27898 0 1052400 -390.27898 -390.27898 1.2854105e-05 7.1896455e-05 -4.7474789e-05 1.414065e-05 -390.27898 0 1052500 -390.27898 -390.27898 7.1757741e-07 -1.1681384e-06 1.25525e-06 2.0656206e-06 -390.27898 0 1052589 -390.27898 -390.27898 -1.0226785e-08 -1.7036426e-08 -1.0267911e-08 -3.3760179e-09 -390.27898 0 Loop time of 1.21959 on 1 procs for 1540 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278205989 -390.278983329 -390.278983329 Force two-norm initial, final = 0.295639 3.88485e-11 Force max component initial, final = 0.241923 2.05855e-11 Final line search alpha, max atom move = 1 2.05855e-11 Iterations, force evaluations = 1540 3080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99763 | 0.99763 | 0.99763 | 0.0 | 81.80 Neigh | 0.041621 | 0.041621 | 0.041621 | 0.0 | 3.41 Comm | 0.039634 | 0.039634 | 0.039634 | 0.0 | 3.25 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.03 Modify | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.13 Other | | 0.1387 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052589 -390.29032 -390.29032 -142.98199 -70.516444 -115.96378 -242.46575 -390.29032 0 1052600 -390.29122 -390.29122 -16.604472 -8.8291142 -39.58435 -1.3999522 -390.29122 0 1052700 -390.29156 -390.29156 1.5697808 -3.2219521 4.3852353 3.5460592 -390.29156 0 1052800 -390.29157 -390.29157 1.0911196 3.6142859 0.18206998 -0.52299708 -390.29157 0 1052900 -390.29158 -390.29158 0.19163046 0.19131595 0.21052467 0.17305075 -390.29158 0 1053000 -390.29158 -390.29158 0.48284505 0.84698508 0.28282975 0.3187203 -390.29158 0 1053100 -390.29158 -390.29158 0.00030229456 -0.1576549 0.055383908 0.10317787 -390.29158 0 1053200 -390.29158 -390.29158 0.097334979 -0.15984693 0.19896847 0.25288339 -390.29158 0 1053300 -390.29158 -390.29158 -0.18473284 -0.2093206 -0.12450865 -0.22036928 -390.29158 0 1053308 -390.29158 -390.29158 -0.0021878676 -0.032977889 0.013798239 0.012616048 -390.29158 0 Loop time of 0.549798 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290316385 -390.291581056 -390.291581056 Force two-norm initial, final = 0.351724 7.04433e-05 Force max component initial, final = 0.292971 3.9836e-05 Final line search alpha, max atom move = 1 3.9836e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42809 | 0.42809 | 0.42809 | 0.0 | 77.86 Neigh | 0.044232 | 0.044232 | 0.044232 | 0.0 | 8.05 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 3.63 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.13 Other | | 0.05662 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053308 -390.30605 -390.30605 -136.69522 -41.382743 -100.26403 -268.43888 -390.30605 0 1053400 -390.30768 -390.30768 9.0269427 -5.5973902 20.50945 12.168768 -390.30768 0 1053500 -390.30772 -390.30772 2.0926258 10.0641 -4.9440218 1.1577995 -390.30772 0 1053600 -390.30773 -390.30773 -7.177788 -5.1034428 -10.389344 -6.0405776 -390.30773 0 1053700 -390.30774 -390.30774 -0.87337503 0.35465594 -2.1630586 -0.81172241 -390.30774 0 1053800 -390.30774 -390.30774 0.48161318 0.93393546 -0.043778763 0.55468283 -390.30774 0 1053900 -390.30774 -390.30774 -0.039395537 -0.0021443877 0.031921773 -0.147964 -390.30774 0 1054000 -390.30774 -390.30774 0.17751149 0.12340294 0.19716173 0.21196981 -390.30774 0 1054100 -390.30774 -390.30774 0.01367872 0.011202269 0.012729498 0.017104393 -390.30774 0 1054200 -390.30774 -390.30774 0.00377008 0.0031084584 0.0029860869 0.0052156948 -390.30774 0 1054300 -390.30774 -390.30774 0.0023651877 0.0037209762 0.003994719 -0.00062013224 -390.30774 0 1054400 -390.30774 -390.30774 1.3452549e-07 0.00010904343 -8.6262484e-05 -2.2377374e-05 -390.30774 0 1054500 -390.30774 -390.30774 -7.2977798e-09 1.4435052e-07 -1.6233803e-07 -3.9058358e-09 -390.30774 0 1054526 -390.30774 -390.30774 5.0071554e-07 3.221813e-07 5.1160626e-07 6.6835906e-07 -390.30774 0 Loop time of 1.05188 on 1 procs for 1218 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.306046312 -390.30773729 -390.30773729 Force two-norm initial, final = 0.370001 1.10178e-09 Force max component initial, final = 0.32427 8.07364e-10 Final line search alpha, max atom move = 1 8.07364e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90088 | 0.90088 | 0.90088 | 0.0 | 85.64 Neigh | 0.012652 | 0.012652 | 0.012652 | 0.0 | 1.20 Comm | 0.03144 | 0.03144 | 0.03144 | 0.0 | 2.99 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.13 Other | | 0.1054 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 31 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054526 -390.32476 -390.32476 -131.74335 -21.958697 -91.963256 -281.30809 -390.32476 0 1054600 -390.32661 -390.32661 -9.4229349 13.726024 -47.112988 5.1181592 -390.32661 0 1054700 -390.3267 -390.3267 -7.0421452 -29.515496 20.476059 -12.086999 -390.3267 0 1054800 -390.32672 -390.32672 3.4894152 1.2290716 7.3145486 1.9246255 -390.32672 0 1054900 -390.32673 -390.32673 1.028059 1.5273318 0.57205285 0.98479239 -390.32673 0 1055000 -390.32673 -390.32673 0.3648351 -0.91022565 2.195385 -0.190654 -390.32673 0 1055100 -390.32673 -390.32673 -0.088810695 -0.014972847 -0.083795162 -0.16766408 -390.32673 0 1055200 -390.32673 -390.32673 0.02162582 0.023906999 0.03187193 0.0090985316 -390.32673 0 1055273 -390.32673 -390.32673 -0.00086059122 -0.0050394533 0.0012268058 0.0012308738 -390.32673 0 Loop time of 0.572862 on 1 procs for 747 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324762009 -390.326727756 -390.326727756 Force two-norm initial, final = 0.381734 6.97462e-06 Force max component initial, final = 0.339718 6.08375e-06 Final line search alpha, max atom move = 1 6.08375e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47235 | 0.47235 | 0.47235 | 0.0 | 82.45 Neigh | 0.017407 | 0.017407 | 0.017407 | 0.0 | 3.04 Comm | 0.029433 | 0.029433 | 0.029433 | 0.0 | 5.14 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.13 Other | | 0.05282 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055273 -390.34551 -390.34551 -153.11275 -21.329961 -80.211662 -357.79664 -390.34551 0 1055300 -390.34776 -390.34776 5.0009098 -7.0575032 20.550852 1.5093804 -390.34776 0 1055400 -390.34792 -390.34792 26.340636 6.2010817 52.385964 20.434863 -390.34792 0 1055500 -390.34797 -390.34797 7.2684302 4.7323343 12.85108 4.2218767 -390.34797 0 1055600 -390.34799 -390.34799 0.35402817 -2.2615132 4.9771972 -1.6535995 -390.34799 0 1055700 -390.34799 -390.34799 0.30209726 0.054450728 0.79856684 0.053274218 -390.34799 0 1055800 -390.348 -390.348 -0.30383858 -0.28329039 -0.39963952 -0.22858583 -390.348 0 1055900 -390.348 -390.348 0.024416803 -0.0048664371 0.086503348 -0.0083865017 -390.348 0 1056000 -390.348 -390.348 -0.04201069 -0.033758024 -0.049942022 -0.042332024 -390.348 0 1056100 -390.348 -390.348 0.093750385 0.30007133 0.12019499 -0.13901517 -390.348 0 1056200 -390.348 -390.348 -0.0057609658 -0.0058964613 -0.0088485947 -0.0025378414 -390.348 0 1056300 -390.348 -390.348 -0.0029137269 0.00037727265 -0.0040729598 -0.0050454936 -390.348 0 1056400 -390.348 -390.348 -0.0021574355 0.00031584861 -0.0033080027 -0.0034801524 -390.348 0 1056500 -390.348 -390.348 -0.00019033115 -0.00051649418 0.00013296553 -0.0001874648 -390.348 0 1056600 -390.348 -390.348 -0.00059142199 -0.00041135483 -0.00030828834 -0.0010546228 -390.348 0 1056695 -390.348 -390.348 -3.019364e-06 -0.00019751084 1.397953e-05 0.00017447322 -390.348 0 Loop time of 1.00388 on 1 procs for 1422 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345510648 -390.347996076 -390.347996076 Force two-norm initial, final = 0.466917 3.2205e-07 Force max component initial, final = 0.431975 2.38364e-07 Final line search alpha, max atom move = 1 2.38364e-07 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81637 | 0.81637 | 0.81637 | 0.0 | 81.32 Neigh | 0.037623 | 0.037623 | 0.037623 | 0.0 | 3.75 Comm | 0.03355 | 0.03355 | 0.03355 | 0.0 | 3.34 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.13 Other | | 0.1148 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 101 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056695 -390.36866 -390.36866 -287.18308 -99.922739 -74.574744 -687.05176 -390.36866 0 1056700 -390.3699 -390.3699 -470.77094 -607.29206 64.269537 -869.29029 -390.3699 0 1056800 -390.37473 -390.37473 14.495241 18.634706 2.8806355 21.970382 -390.37473 0 1056900 -390.37498 -390.37498 -0.17486758 4.3304459 -9.7274863 4.8724376 -390.37498 0 1057000 -390.37499 -390.37499 -1.6923473 -1.9227586 -1.2506594 -1.9036239 -390.37499 0 1057100 -390.37499 -390.37499 3.5647711 2.7767174 8.6598288 -0.74223288 -390.37499 0 1057200 -390.37499 -390.37499 0.011075691 -0.047916936 0.11910953 -0.037965517 -390.37499 0 1057300 -390.37499 -390.37499 0.071434124 0.012539433 0.18975295 0.012009992 -390.37499 0 1057400 -390.37499 -390.37499 -0.13687496 0.24024361 -0.11778596 -0.53308252 -390.37499 0 1057500 -390.37499 -390.37499 -0.12417879 -0.12092644 -0.17300905 -0.078600875 -390.37499 0 1057600 -390.37499 -390.37499 -0.1097755 -0.13747608 0.011484101 -0.20333452 -390.37499 0 1057700 -390.37499 -390.37499 0.00039317651 -0.0011036506 0.0026073568 -0.00032417666 -390.37499 0 1057800 -390.37499 -390.37499 -0.00011428059 -9.0407032e-05 -0.00014229807 -0.00011013666 -390.37499 0 1057900 -390.37499 -390.37499 -3.2872773e-06 -6.5020805e-08 -4.6935743e-06 -5.1032368e-06 -390.37499 0 1058000 -390.37499 -390.37499 -1.2052783e-08 1.5583482e-07 -4.0016339e-08 -1.5197683e-07 -390.37499 0 1058100 -390.37499 -390.37499 -3.7376161e-09 -3.0310033e-08 -2.6578209e-09 2.1755005e-08 -390.37499 0 1058183 -390.37499 -390.37499 -5.6766773e-09 -7.0942706e-09 -7.5197677e-09 -2.4159937e-09 -390.37499 0 Loop time of 1.37728 on 1 procs for 1488 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.368655391 -390.374992957 -390.374992957 Force two-norm initial, final = 0.862657 1.41492e-11 Force max component initial, final = 0.829246 9.06968e-12 Final line search alpha, max atom move = 1 9.06968e-12 Iterations, force evaluations = 1488 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 81.68 Neigh | 0.064073 | 0.064073 | 0.064073 | 0.0 | 4.65 Comm | 0.036522 | 0.036522 | 0.036522 | 0.0 | 2.65 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.02 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.11 Other | | 0.15 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 188 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058183 -390.40511 -390.40511 -353.39317 -189.44995 -119.87958 -750.84998 -390.40511 0 1058200 -390.41096 -390.41096 48.858856 20.692083 93.815423 32.06906 -390.41096 0 1058300 -390.41256 -390.41256 -15.801851 -21.353891 -31.588097 5.5364349 -390.41256 0 1058400 -390.41267 -390.41267 -8.8463842 -3.6941616 -18.901382 -3.9436091 -390.41267 0 1058500 -390.41269 -390.41269 -0.71432976 4.4951289 -2.0022588 -4.6358594 -390.41269 0 1058600 -390.41269 -390.41269 0.30412708 0.38134111 0.26423037 0.26680975 -390.41269 0 1058700 -390.41269 -390.41269 0.76196952 0.5502151 1.136482 0.59921149 -390.41269 0 1058800 -390.41269 -390.41269 0.0080332315 0.033374224 0.029177476 -0.038452005 -390.41269 0 1058900 -390.41269 -390.41269 0.097233854 0.15209818 0.1235878 0.016015585 -390.41269 0 1059000 -390.41269 -390.41269 -0.026525802 -0.052815336 -0.004679615 -0.022082454 -390.41269 0 1059100 -390.41269 -390.41269 -0.00032720105 6.4335378e-05 -0.0011468087 0.00010087014 -390.41269 0 1059167 -390.41269 -390.41269 0.00040492581 0.0002256051 0.00081156615 0.00017760618 -390.41269 0 Loop time of 0.726638 on 1 procs for 984 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405111949 -390.412694878 -390.412694878 Force two-norm initial, final = 0.969046 1.10032e-06 Force max component initial, final = 0.905692 9.78264e-07 Final line search alpha, max atom move = 1 9.78264e-07 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55504 | 0.55504 | 0.55504 | 0.0 | 76.38 Neigh | 0.073117 | 0.073117 | 0.073117 | 0.0 | 10.06 Comm | 0.026684 | 0.026684 | 0.026684 | 0.0 | 3.67 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.12 Other | | 0.07067 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 206 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059167 -390.45312 -390.45312 -387.57703 -230.61835 -141.51337 -790.59936 -390.45312 0 1059200 -390.46114 -390.46114 -1.7332025 1.0066569 -32.446114 26.239849 -390.46114 0 1059300 -390.46189 -390.46189 6.6752097 17.915318 -18.411204 20.521515 -390.46189 0 1059400 -390.4619 -390.4619 4.1131103 4.8179599 3.6647136 3.8566576 -390.4619 0 1059500 -390.46191 -390.46191 -0.65990315 -0.0064806341 -0.70967557 -1.2635533 -390.46191 0 1059600 -390.46191 -390.46191 0.06715224 0.33610265 -0.32481154 0.19016561 -390.46191 0 1059700 -390.46191 -390.46191 0.075397487 0.10202464 0.11496206 0.0092057606 -390.46191 0 1059800 -390.46191 -390.46191 0.019619322 0.014261907 -0.043528244 0.088124301 -390.46191 0 1059900 -390.46191 -390.46191 -0.011986122 -0.012462507 -0.011807945 -0.011687912 -390.46191 0 1059955 -390.46191 -390.46191 -0.0050582591 -5.9644637e-05 0.0015476711 -0.016662804 -390.46191 0 Loop time of 0.547152 on 1 procs for 788 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453118453 -390.461905698 -390.461905698 Force two-norm initial, final = 1.03481 2.29765e-05 Force max component initial, final = 0.953083 2.00911e-05 Final line search alpha, max atom move = 1 2.00911e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43089 | 0.43089 | 0.43089 | 0.0 | 78.75 Neigh | 0.04113 | 0.04113 | 0.04113 | 0.0 | 7.52 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 3.57 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.13 Other | | 0.05476 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059955 -390.51005 -390.51005 -342.02133 -181.95999 -103.29426 -740.80975 -390.51005 0 1060000 -390.51726 -390.51726 -21.198118 11.399892 -45.39206 -29.602185 -390.51726 0 1060100 -390.51772 -390.51772 7.8459301 12.414661 -4.6816527 15.804782 -390.51772 0 1060200 -390.51774 -390.51774 -1.4671307 0.9063255 -0.7184976 -4.58922 -390.51774 0 1060300 -390.51774 -390.51774 0.5867963 0.16684652 0.54173139 1.051811 -390.51774 0 1060400 -390.51774 -390.51774 0.11543342 0.10576 0.11634901 0.12419124 -390.51774 0 1060500 -390.51774 -390.51774 0.018078914 0.025918242 -0.0025993673 0.030917868 -390.51774 0 1060600 -390.51774 -390.51774 0.011752974 0.014839479 0.016359317 0.0040601257 -390.51774 0 1060700 -390.51774 -390.51774 -5.2179488e-06 -2.3768349e-06 -1.1192798e-05 -2.0842139e-06 -390.51774 0 1060800 -390.51774 -390.51774 -1.9186611e-08 -6.1543158e-08 5.5457701e-08 -5.1474375e-08 -390.51774 0 1060888 -390.51774 -390.51774 9.6371938e-08 8.2026634e-08 1.0668295e-07 1.0040623e-07 -390.51774 0 Loop time of 0.635354 on 1 procs for 933 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510045283 -390.517739021 -390.517739021 Force two-norm initial, final = 0.956028 2.02562e-10 Force max component initial, final = 0.892463 1.2844e-10 Final line search alpha, max atom move = 1 1.2844e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.507 | 0.507 | 0.507 | 0.0 | 79.80 Neigh | 0.042745 | 0.042745 | 0.042745 | 0.0 | 6.73 Comm | 0.022162 | 0.022162 | 0.022162 | 0.0 | 3.49 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.14 Other | | 0.06241 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060888 -390.56669 -390.56669 -292.23276 -154.67317 -68.424788 -653.60031 -390.56669 0 1060900 -390.57148 -390.57148 22.615446 -4.4215932 -84.468263 156.7362 -390.57148 0 1061000 -390.57262 -390.57262 15.384959 17.167236 -1.7163266 30.703967 -390.57262 0 1061100 -390.5727 -390.5727 7.1009979 8.0835234 5.9134608 7.3060094 -390.5727 0 1061200 -390.57271 -390.57271 -0.53663312 -0.594118 -0.57272222 -0.44305913 -390.57271 0 1061300 -390.57271 -390.57271 0.57413026 0.9505072 0.9726075 -0.20072393 -390.57271 0 1061400 -390.57271 -390.57271 -0.014610113 -0.026116472 -0.013777555 -0.0039363113 -390.57271 0 1061461 -390.57271 -390.57271 0.030328346 0.043918262 0.039532754 0.0075340203 -390.57271 0 Loop time of 0.413261 on 1 procs for 573 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.566693658 -390.57270701 -390.57270701 Force two-norm initial, final = 0.840116 8.00522e-05 Force max component initial, final = 0.786961 5.28486e-05 Final line search alpha, max atom move = 1 5.28486e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3112 | 0.3112 | 0.3112 | 0.0 | 75.30 Neigh | 0.04739 | 0.04739 | 0.04739 | 0.0 | 11.47 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 3.78 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.13 Other | | 0.03842 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061461 -390.61484 -390.61484 -232.28778 -140.38107 -35.152558 -521.32971 -390.61484 0 1061500 -390.61841 -390.61841 -0.97098302 -12.83261 -0.50669623 10.426357 -390.61841 0 1061600 -390.6188 -390.6188 -3.4525476 -4.0114137 -5.5803719 -0.76585716 -390.6188 0 1061700 -390.61882 -390.61882 1.276055 1.1094063 0.81285345 1.9059051 -390.61882 0 1061800 -390.61882 -390.61882 -0.52606319 -0.55817601 -0.32478032 -0.69523324 -390.61882 0 1061900 -390.61882 -390.61882 -0.93975142 -1.45427 -1.4137729 0.048788574 -390.61882 0 1062000 -390.61882 -390.61882 -0.0080604609 -0.01154589 -0.013632371 0.00099687854 -390.61882 0 1062100 -390.61882 -390.61882 0.0047041705 -0.023486106 0.010201487 0.027397131 -390.61882 0 1062183 -390.61882 -390.61882 -0.018081945 -0.024407102 -0.016205691 -0.013633043 -390.61882 0 Loop time of 0.545324 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.614841708 -390.618821581 -390.618821581 Force two-norm initial, final = 0.673721 3.93056e-05 Force max component initial, final = 0.627454 2.93618e-05 Final line search alpha, max atom move = 1 2.93618e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42266 | 0.42266 | 0.42266 | 0.0 | 77.51 Neigh | 0.047517 | 0.047517 | 0.047517 | 0.0 | 8.71 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 3.64 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.13 Other | | 0.05445 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 130 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062183 -390.64775 -390.64775 -148.14165 -122.50628 12.453197 -334.37187 -390.64775 0 1062200 -390.64894 -390.64894 -25.789412 -34.67715 -23.493515 -19.197572 -390.64894 0 1062300 -390.64929 -390.64929 -1.7105216 -1.1877686 -0.65176877 -3.2920274 -390.64929 0 1062400 -390.6493 -390.6493 -0.93850342 -0.5196325 -1.6703584 -0.62551937 -390.6493 0 1062500 -390.6493 -390.6493 -0.53320135 -1.0991158 -1.2459539 0.74546567 -390.6493 0 1062600 -390.6493 -390.6493 -0.02531997 0.15784489 -0.057394384 -0.17641041 -390.6493 0 1062700 -390.6493 -390.6493 0.01352326 0.057009466 -0.023476024 0.0070363378 -390.6493 0 1062800 -390.6493 -390.6493 0.014057989 0.013300671 0.014271561 0.014601735 -390.6493 0 1062900 -390.6493 -390.6493 0.0030137309 0.0027065196 0.0038236022 0.002511071 -390.6493 0 1063000 -390.6493 -390.6493 0.00035860479 0.0004016679 0.00032679027 0.0003473562 -390.6493 0 1063100 -390.6493 -390.6493 -4.5911775e-08 -1.9151864e-06 1.6158519e-06 1.6159924e-07 -390.6493 0 1063172 -390.6493 -390.6493 -3.8855111e-08 -5.7379938e-08 -1.6532589e-08 -4.2652806e-08 -390.6493 0 Loop time of 0.696592 on 1 procs for 989 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.647749468 -390.649298304 -390.649298304 Force two-norm initial, final = 0.443302 1.11636e-10 Force max component initial, final = 0.402287 6.90209e-11 Final line search alpha, max atom move = 1 6.90209e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55404 | 0.55404 | 0.55404 | 0.0 | 79.54 Neigh | 0.04483 | 0.04483 | 0.04483 | 0.0 | 6.44 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 3.56 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.15 Other | | 0.07171 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063172 -390.66059 -390.66059 -56.65274 -97.275254 52.134113 -124.81708 -390.66059 0 1063200 -390.66078 -390.66078 -3.3571266 -8.2709368 -2.1236095 0.32316657 -390.66078 0 1063300 -390.66079 -390.66079 -0.10622394 -0.34559646 0.53318832 -0.50626369 -390.66079 0 1063400 -390.6608 -390.6608 -0.14199988 -0.32881516 -0.2742981 0.17711364 -390.6608 0 1063500 -390.6608 -390.6608 0.12841617 0.214483 0.21819872 -0.047433214 -390.6608 0 1063600 -390.6608 -390.6608 0.013250855 0.03804792 0.012925993 -0.011221348 -390.6608 0 1063639 -390.6608 -390.6608 -0.0066873603 -0.0052454443 0.00071230166 -0.015528938 -390.6608 0 Loop time of 0.325328 on 1 procs for 467 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.660591335 -390.660795302 -390.660795302 Force two-norm initial, final = 0.204794 2.21954e-05 Force max component initial, final = 0.150137 1.86804e-05 Final line search alpha, max atom move = 1 1.86804e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26443 | 0.26443 | 0.26443 | 0.0 | 81.28 Neigh | 0.013128 | 0.013128 | 0.013128 | 0.0 | 4.04 Comm | 0.010956 | 0.010956 | 0.010956 | 0.0 | 3.37 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.15 Other | | 0.03625 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063639 -390.65466 -390.65466 30.912547 -61.847564 82.918435 71.666769 -390.65466 0 1063700 -390.65472 -390.65472 -3.4507798 0.41971857 -6.1916322 -4.5804258 -390.65472 0 1063800 -390.65473 -390.65473 0.42982565 -0.029116672 0.67747214 0.64112148 -390.65473 0 1063900 -390.65473 -390.65473 -0.10998933 -0.090004362 -0.12360821 -0.11635542 -390.65473 0 1064000 -390.65473 -390.65473 -0.0088559862 -0.013508105 -0.0039305209 -0.0091293329 -390.65473 0 1064100 -390.65473 -390.65473 -0.028128188 -0.037189264 -0.041960864 -0.0052344355 -390.65473 0 1064200 -390.65473 -390.65473 -0.0022347618 -0.00062556631 -0.0028490944 -0.0032296246 -390.65473 0 1064243 -390.65473 -390.65473 0.0042884042 0.0099841354 -0.0023727016 0.0052537788 -390.65473 0 Loop time of 0.402777 on 1 procs for 604 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.654658166 -390.654725912 -390.654725912 Force two-norm initial, final = 0.15338 1.75272e-05 Force max component initial, final = 0.0997325 1.20109e-05 Final line search alpha, max atom move = 1 1.20109e-05 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33576 | 0.33576 | 0.33576 | 0.0 | 83.36 Neigh | 0.0087681 | 0.0087681 | 0.0087681 | 0.0 | 2.18 Comm | 0.013631 | 0.013631 | 0.013631 | 0.0 | 3.38 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.15 Other | | 0.04392 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064243 -390.6353 -390.6353 94.755325 -19.877912 96.676317 207.46757 -390.6353 0 1064300 -390.63586 -390.63586 -14.845589 -13.346005 -5.6454921 -25.545269 -390.63586 0 1064400 -390.63588 -390.63588 -1.0185447 -1.5694401 -0.022729914 -1.4634642 -390.63588 0 1064500 -390.63588 -390.63588 -0.98220072 -0.94151547 -0.99285422 -1.0122325 -390.63588 0 1064600 -390.63588 -390.63588 -0.0034256011 -0.014644376 0.019734127 -0.015366554 -390.63588 0 1064700 -390.63588 -390.63588 0.01318354 0.015706509 -0.10051396 0.12435807 -390.63588 0 1064800 -390.63588 -390.63588 0.00069092758 0.0015761124 0.00041494052 8.1729834e-05 -390.63588 0 1064805 -390.63588 -390.63588 0.0014780535 0.0023982631 -0.00281409 0.0048499876 -390.63588 0 Loop time of 0.393945 on 1 procs for 562 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.635303785 -390.635877216 -390.635877216 Force two-norm initial, final = 0.284985 9.24555e-06 Force max component initial, final = 0.249546 5.83307e-06 Final line search alpha, max atom move = 1 5.83307e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31186 | 0.31186 | 0.31186 | 0.0 | 79.16 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 6.57 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 3.45 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.04 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.13 Other | | 0.04198 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064805 -390.60902 -390.60902 145.82725 36.24541 100.05341 301.18293 -390.60902 0 1064900 -390.61017 -390.61017 -4.1435667 -12.231332 2.3337173 -2.5330858 -390.61017 0 1065000 -390.61019 -390.61019 5.1279241 4.391503 5.263585 5.7286843 -390.61019 0 1065100 -390.61019 -390.61019 0.0056106852 -0.027273416 0.099227478 -0.055122006 -390.61019 0 1065200 -390.61019 -390.61019 -0.21840069 0.097021285 -0.59075554 -0.16146782 -390.61019 0 1065295 -390.61019 -390.61019 0.02418667 0.043357114 0.0030764446 0.026126451 -390.61019 0 Loop time of 0.510117 on 1 procs for 490 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.609024079 -390.610188267 -390.610188267 Force two-norm initial, final = 0.396977 7.02148e-05 Force max component initial, final = 0.362314 5.217e-05 Final line search alpha, max atom move = 1 5.217e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3922 | 0.3922 | 0.3922 | 0.0 | 76.88 Neigh | 0.032691 | 0.032691 | 0.032691 | 0.0 | 6.41 Comm | 0.01941 | 0.01941 | 0.01941 | 0.0 | 3.80 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.09 Other | | 0.06528 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065295 -390.58156 -390.58156 179.95512 95.101352 98.596445 346.16756 -390.58156 0 1065300 -390.58222 -390.58222 -217.00073 -322.04189 -392.52237 63.562068 -390.58222 0 1065400 -390.58304 -390.58304 -10.635239 -26.470677 -4.2806264 -1.1544135 -390.58304 0 1065500 -390.58307 -390.58307 -9.1117222 -9.7934904 -8.1815707 -9.3601056 -390.58307 0 1065600 -390.58307 -390.58307 -3.0595857 -3.4437767 -2.5676705 -3.1673099 -390.58307 0 1065700 -390.58307 -390.58307 0.11656672 0.15146172 -0.061398674 0.25963711 -390.58307 0 1065800 -390.58307 -390.58307 -0.015482814 -0.026793907 -0.0079566932 -0.011697843 -390.58307 0 1065900 -390.58307 -390.58307 0.0017222057 -0.0010849387 0.0031136238 0.0031379321 -390.58307 0 1066000 -390.58307 -390.58307 -0.0019860057 -0.0018784365 -0.0011608158 -0.0029187647 -390.58307 0 1066100 -390.58307 -390.58307 9.2855408e-07 -5.0666541e-06 1.6000773e-05 -8.1484563e-06 -390.58307 0 1066145 -390.58307 -390.58307 3.2850393e-06 4.5545318e-06 2.4753872e-06 2.8251989e-06 -390.58307 0 Loop time of 0.608971 on 1 procs for 850 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.581559168 -390.583072441 -390.583072441 Force two-norm initial, final = 0.46153 8.32966e-09 Force max component initial, final = 0.416506 5.48118e-09 Final line search alpha, max atom move = 1 5.48118e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46824 | 0.46824 | 0.46824 | 0.0 | 76.89 Neigh | 0.058628 | 0.058628 | 0.058628 | 0.0 | 9.63 Comm | 0.022308 | 0.022308 | 0.022308 | 0.0 | 3.66 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.14 Other | | 0.05874 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 168 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066145 -390.55731 -390.55731 202.23756 168.95538 87.155499 350.60181 -390.55731 0 1066200 -390.55865 -390.55865 -2.6225025 -1.8482144 -3.1691383 -2.8501547 -390.55865 0 1066300 -390.5587 -390.5587 1.0593841 -0.56762339 1.8309587 1.914817 -390.5587 0 1066400 -390.55871 -390.55871 0.56987556 0.66158381 0.56839196 0.47965092 -390.55871 0 1066500 -390.55871 -390.55871 0.033860171 0.29877242 -0.13325432 -0.063937586 -390.55871 0 1066600 -390.55871 -390.55871 -0.018554144 -0.0044058508 -0.092200219 0.040943636 -390.55871 0 1066700 -390.55871 -390.55871 -0.0010907965 -0.0012813342 -0.0033913177 0.0014002624 -390.55871 0 1066800 -390.55871 -390.55871 -0.0031903559 -0.0040887621 -0.0014195053 -0.0040628002 -390.55871 0 1066900 -390.55871 -390.55871 -4.0265711e-05 -0.00012420161 -0.0005576822 0.00056108668 -390.55871 0 1066911 -390.55871 -390.55871 7.0925022e-06 5.4263229e-05 -2.9524693e-06 -3.0033253e-05 -390.55871 0 Loop time of 0.762876 on 1 procs for 766 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.557312848 -390.558710019 -390.558710019 Force two-norm initial, final = 0.49195 1.01758e-07 Force max component initial, final = 0.421957 6.53123e-08 Final line search alpha, max atom move = 1 6.53123e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62449 | 0.62449 | 0.62449 | 0.0 | 81.86 Neigh | 0.029583 | 0.029583 | 0.029583 | 0.0 | 3.88 Comm | 0.020863 | 0.020863 | 0.020863 | 0.0 | 2.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.10 Other | | 0.08701 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066911 -390.53889 -390.53889 225.00308 255.67508 77.885882 341.44827 -390.53889 0 1067000 -390.54039 -390.54039 -52.649455 -45.032746 -67.319247 -45.596374 -390.54039 0 1067100 -390.54041 -390.54041 -0.46318006 0.74001971 -0.89570353 -1.2338564 -390.54041 0 1067200 -390.54042 -390.54042 -2.4133642 -3.2401243 0.18227895 -4.1822471 -390.54042 0 1067300 -390.54042 -390.54042 0.31165117 0.21867265 0.3355837 0.38069717 -390.54042 0 1067400 -390.54042 -390.54042 -0.037145184 -0.061124511 -0.049071542 -0.0012394982 -390.54042 0 1067424 -390.54042 -390.54042 0.04201014 0.049586426 0.031182557 0.045261438 -390.54042 0 Loop time of 0.351824 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538890219 -390.540415951 -390.540415951 Force two-norm initial, final = 0.531356 0.000101411 Force max component initial, final = 0.411027 5.96918e-05 Final line search alpha, max atom move = 1 5.96918e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27244 | 0.27244 | 0.27244 | 0.0 | 77.44 Neigh | 0.031557 | 0.031557 | 0.031557 | 0.0 | 8.97 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 3.71 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.14 Other | | 0.0342 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067424 -390.52903 -390.52903 193.55196 230.22338 61.128486 289.30402 -390.52903 0 1067500 -390.52979 -390.52979 5.1987682 -7.1557555 10.085969 12.666091 -390.52979 0 1067600 -390.52982 -390.52982 2.7563579 4.2590166 1.6578432 2.3522138 -390.52982 0 1067700 -390.52982 -390.52982 0.23641214 0.35232522 -0.083471565 0.44038275 -390.52982 0 1067800 -390.52982 -390.52982 -0.40785567 -2.3197224 1.0962084 -5.2974268e-05 -390.52982 0 1067900 -390.52982 -390.52982 -0.1108537 -0.11747052 -0.11808615 -0.097004436 -390.52982 0 1068000 -390.52982 -390.52982 0.0092202328 0.0065078489 -3.2206805e-05 0.021185056 -390.52982 0 1068100 -390.52982 -390.52982 0.0024421524 0.0044287456 0.0021701678 0.00072754372 -390.52982 0 1068116 -390.52982 -390.52982 0.0025911035 0.0035203839 0.0031122676 0.001140659 -390.52982 0 Loop time of 0.456458 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529028891 -390.529819133 -390.529819133 Force two-norm initial, final = 0.457434 5.8423e-06 Force max component initial, final = 0.34838 4.23908e-06 Final line search alpha, max atom move = 1 4.23908e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35806 | 0.35806 | 0.35806 | 0.0 | 78.44 Neigh | 0.036568 | 0.036568 | 0.036568 | 0.0 | 8.01 Comm | 0.016256 | 0.016256 | 0.016256 | 0.0 | 3.56 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.13 Other | | 0.04488 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068116 -390.52074 -390.52074 67.372904 -1.6048793 24.595924 179.12767 -390.52074 0 1068200 -390.52095 -390.52095 -14.927008 -18.963977 -16.387983 -9.4290632 -390.52095 0 1068300 -390.52097 -390.52097 -0.17329788 -0.14627865 -0.42848328 0.054868301 -390.52097 0 1068400 -390.52097 -390.52097 0.15428689 -0.61614164 0.71325568 0.36574662 -390.52097 0 1068500 -390.52097 -390.52097 0.051697422 0.072758701 0.020008549 0.062325017 -390.52097 0 1068600 -390.52097 -390.52097 0.039672738 -0.016757441 -0.039484109 0.17525977 -390.52097 0 1068700 -390.52097 -390.52097 -0.00095857654 -0.0023647705 -0.0010367692 0.00052581016 -390.52097 0 1068800 -390.52097 -390.52097 -0.0038954547 -0.003062162 -0.0041637419 -0.0044604601 -390.52097 0 1068900 -390.52097 -390.52097 -5.133434e-05 0.00054453289 -0.00026283115 -0.00043570476 -390.52097 0 1069000 -390.52097 -390.52097 2.9610544e-05 0.00017629006 -6.9889554e-05 -1.7568874e-05 -390.52097 0 1069100 -390.52097 -390.52097 -0.00043681794 -0.0005094449 -0.00022995706 -0.00057105187 -390.52097 0 1069200 -390.52097 -390.52097 4.9962169e-06 -1.5163042e-06 3.7393246e-05 -2.0888291e-05 -390.52097 0 1069300 -390.52097 -390.52097 6.7410049e-08 1.550884e-07 1.2537805e-07 -7.8236309e-08 -390.52097 0 1069362 -390.52097 -390.52097 1.0865506e-08 1.1709601e-08 1.6210152e-08 4.676765e-09 -390.52097 0 Loop time of 0.91186 on 1 procs for 1246 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520744487 -390.520966362 -390.520966362 Force two-norm initial, final = 0.22017 2.77897e-11 Force max component initial, final = 0.215764 1.95283e-11 Final line search alpha, max atom move = 1 1.95283e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75988 | 0.75988 | 0.75988 | 0.0 | 83.33 Neigh | 0.023978 | 0.023978 | 0.023978 | 0.0 | 2.63 Comm | 0.027912 | 0.027912 | 0.027912 | 0.0 | 3.06 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.13 Other | | 0.09872 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069362 -390.5115 -390.5115 51.742186 4.2832959 13.167901 137.77536 -390.5115 0 1069400 -390.5116 -390.5116 -4.9133241 -2.5020447 -12.747113 0.50918564 -390.5116 0 1069500 -390.51161 -390.51161 -0.61590772 -1.0225152 1.5864496 -2.4116576 -390.51161 0 1069600 -390.51162 -390.51162 1.6785787 1.1736067 3.6782825 0.18384708 -390.51162 0 1069700 -390.51162 -390.51162 1.1484638 2.7503601 2.1105371 -1.4155057 -390.51162 0 1069800 -390.51162 -390.51162 -0.2167746 0.019444354 -0.17680329 -0.49296488 -390.51162 0 1069900 -390.51162 -390.51162 0.044524154 0.036820711 0.041069235 0.055682515 -390.51162 0 1070000 -390.51162 -390.51162 0.0092503598 0.012355779 0.0097797845 0.0056155163 -390.51162 0 1070100 -390.51162 -390.51162 -0.026717319 -0.055416913 -0.030062428 0.0053273822 -390.51162 0 1070200 -390.51162 -390.51162 0.0080741945 0.0063364364 0.012263007 0.0056231398 -390.51162 0 1070300 -390.51162 -390.51162 0.0028282386 0.0029597237 0.0027573664 0.0027676256 -390.51162 0 1070400 -390.51162 -390.51162 -0.00072992119 -0.00056985691 2.5881981e-05 -0.0016457887 -390.51162 0 1070500 -390.51162 -390.51162 -1.7507468e-05 -1.0956964e-05 -4.1613394e-05 4.7955242e-08 -390.51162 0 1070600 -390.51162 -390.51162 -5.7950809e-05 -6.3285028e-05 -6.1728614e-05 -4.8838785e-05 -390.51162 0 1070700 -390.51162 -390.51162 -9.6960109e-09 8.9357284e-07 -2.5844575e-06 1.6617967e-06 -390.51162 0 1070800 -390.51162 -390.51162 -2.2360211e-07 5.3437966e-07 -2.5634198e-07 -9.4884399e-07 -390.51162 0 1070900 -390.51162 -390.51162 5.8296022e-09 -2.9980795e-08 2.4620231e-08 2.2849371e-08 -390.51162 0 1070953 -390.51162 -390.51162 2.5506027e-09 5.1921395e-09 3.4506365e-09 -9.9096797e-10 -390.51162 0 Loop time of 1.13099 on 1 procs for 1591 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511504307 -390.511617723 -390.511617723 Force two-norm initial, final = 0.167636 8.32059e-12 Force max component initial, final = 0.165969 6.25545e-12 Final line search alpha, max atom move = 1 6.25545e-12 Iterations, force evaluations = 1591 3182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90691 | 0.90691 | 0.90691 | 0.0 | 80.19 Neigh | 0.056248 | 0.056248 | 0.056248 | 0.0 | 4.97 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 3.38 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.03 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.14 Other | | 0.1277 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070953 -390.50171 -390.50171 37.626182 0.55737046 4.0550657 108.26611 -390.50171 0 1071000 -390.50176 -390.50176 0.51643708 -0.24161534 6.0211042 -4.2301776 -390.50176 0 1071100 -390.50177 -390.50177 -0.67732118 -0.75379937 -0.26724064 -1.0109235 -390.50177 0 1071200 -390.50177 -390.50177 -0.012270745 -0.045900544 -0.020283833 0.029372141 -390.50177 0 1071300 -390.50177 -390.50177 -0.080167641 -0.18127226 -0.059588908 0.00035824641 -390.50177 0 1071400 -390.50177 -390.50177 -0.0024241008 -0.011687686 0.0084325499 -0.004017166 -390.50177 0 1071500 -390.50177 -390.50177 -0.00057031408 0.0016496106 -0.00070738148 -0.0026531714 -390.50177 0 1071600 -390.50177 -390.50177 -3.2194088e-06 -3.1223778e-05 -3.0222525e-06 2.4587804e-05 -390.50177 0 1071681 -390.50177 -390.50177 -1.6400661e-07 -1.4333152e-06 1.7880184e-06 -8.4672301e-07 -390.50177 0 Loop time of 0.625112 on 1 procs for 728 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501706015 -390.501770619 -390.501770619 Force two-norm initial, final = 0.131513 3.72349e-09 Force max component initial, final = 0.130432 2.15429e-09 Final line search alpha, max atom move = 1 2.15429e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47359 | 0.47359 | 0.47359 | 0.0 | 75.76 Neigh | 0.034706 | 0.034706 | 0.034706 | 0.0 | 5.55 Comm | 0.046378 | 0.046378 | 0.046378 | 0.0 | 7.42 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.12 Other | | 0.06959 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071681 -390.49449 -390.49449 -89.867082 -248.42256 -27.60224 6.4235533 -390.49449 0 1071700 -390.49476 -390.49476 -7.9355379 -12.068449 -0.35914772 -11.379017 -390.49476 0 1071800 -390.49476 -390.49476 -0.0651109 -0.14062499 -0.0367552 -0.017952507 -390.49476 0 1071900 -390.49476 -390.49476 -0.0028346598 -0.02651553 -0.0044529139 0.022464465 -390.49476 0 1072000 -390.49476 -390.49476 0.024048339 0.016395203 0.036259206 0.019490608 -390.49476 0 1072100 -390.49476 -390.49476 6.8172642e-05 -0.0010780741 0.00055419039 0.00072840161 -390.49476 0 1072200 -390.49476 -390.49476 -1.8148101e-05 -3.5735412e-05 -5.098131e-06 -1.3610759e-05 -390.49476 0 1072228 -390.49476 -390.49476 9.5260709e-06 1.0781272e-05 -8.1738476e-05 9.9535417e-05 -390.49476 0 Loop time of 0.345298 on 1 procs for 547 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494485116 -390.494756572 -390.494756572 Force two-norm initial, final = 0.305482 1.60553e-07 Force max component initial, final = 0.2993 1.19883e-07 Final line search alpha, max atom move = 1 1.19883e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29038 | 0.29038 | 0.29038 | 0.0 | 84.10 Neigh | 0.0061226 | 0.0061226 | 0.0061226 | 0.0 | 1.77 Comm | 0.011583 | 0.011583 | 0.011583 | 0.0 | 3.35 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.14 Other | | 0.03661 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072228 -390.49472 -390.49472 -90.973413 -233.61747 -34.229461 -5.0733047 -390.49472 0 1072300 -390.49509 -390.49509 -7.4646059 -10.966524 -5.991445 -5.4358483 -390.49509 0 1072400 -390.49509 -390.49509 0.32236987 0.29938447 0.35484306 0.31288208 -390.49509 0 1072500 -390.49509 -390.49509 -0.36018538 -0.97961472 -0.15437799 0.05343657 -390.49509 0 1072600 -390.49509 -390.49509 0.041440359 -0.0087629211 0.069816916 0.063267081 -390.49509 0 1072700 -390.49509 -390.49509 0.007948531 0.018730659 -0.0041155451 0.0092304794 -390.49509 0 1072800 -390.49509 -390.49509 -0.0030392712 -0.0045686223 -0.0057392296 0.0011900384 -390.49509 0 1072900 -390.49509 -390.49509 -0.00082869085 0.00038364343 -0.0019185854 -0.00095113059 -390.49509 0 1073000 -390.49509 -390.49509 1.4109106e-05 -7.095097e-05 -4.6272742e-06 0.00011790556 -390.49509 0 1073100 -390.49509 -390.49509 2.139596e-06 8.2368635e-07 2.3063963e-06 3.2887052e-06 -390.49509 0 1073190 -390.49509 -390.49509 5.3134808e-08 5.2364298e-08 5.1461809e-08 5.5578317e-08 -390.49509 0 Loop time of 0.69395 on 1 procs for 962 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494718524 -390.49509194 -390.49509194 Force two-norm initial, final = 0.291243 1.47155e-10 Force max component initial, final = 0.281424 6.69326e-11 Final line search alpha, max atom move = 1 6.69326e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58816 | 0.58816 | 0.58816 | 0.0 | 84.76 Neigh | 0.010844 | 0.010844 | 0.010844 | 0.0 | 1.56 Comm | 0.019656 | 0.019656 | 0.019656 | 0.0 | 2.83 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.12 Other | | 0.07428 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073190 -390.50058 -390.50058 -65.594795 -148.64696 -38.292053 -9.8453756 -390.50058 0 1073200 -390.50097 -390.50097 -12.888515 7.5880879 -22.068778 -24.184855 -390.50097 0 1073300 -390.50102 -390.50102 5.2188847 6.59687 1.6381677 7.4216165 -390.50102 0 1073400 -390.50102 -390.50102 -7.1626379 -9.8186997 -5.1990522 -6.4701618 -390.50102 0 1073500 -390.50102 -390.50102 -0.13567902 -0.14876077 -0.1008603 -0.15741598 -390.50102 0 1073556 -390.50102 -390.50102 0.068589609 -0.0095946263 0.12729679 0.088066666 -390.50102 0 Loop time of 0.403895 on 1 procs for 366 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500583746 -390.501017598 -390.501017598 Force two-norm initial, final = 0.196974 0.000189854 Force max component initial, final = 0.179036 0.000153293 Final line search alpha, max atom move = 1 0.000153293 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31795 | 0.31795 | 0.31795 | 0.0 | 78.72 Neigh | 0.026503 | 0.026503 | 0.026503 | 0.0 | 6.56 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 3.47 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.09 Other | | 0.04496 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073556 -390.50988 -390.50988 -29.679066 -74.054478 -39.012124 24.029402 -390.50988 0 1073600 -390.51019 -390.51019 -1.667747 -2.5730804 -1.9689859 -0.46117483 -390.51019 0 1073700 -390.51019 -390.51019 0.082880609 -0.13275792 0.098047202 0.28335254 -390.51019 0 1073800 -390.51019 -390.51019 -0.058536021 0.0049606422 -0.11633432 -0.064234384 -390.51019 0 1073900 -390.51019 -390.51019 0.035427308 0.055370371 0.0079435324 0.042968021 -390.51019 0 1073954 -390.51019 -390.51019 -0.015985709 -0.030192389 -0.0098291473 -0.0079355925 -390.51019 0 Loop time of 0.309309 on 1 procs for 398 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509880266 -390.510185618 -390.510185618 Force two-norm initial, final = 0.122119 4.18713e-05 Force max component initial, final = 0.0891831 3.63622e-05 Final line search alpha, max atom move = 1 3.63622e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25264 | 0.25264 | 0.25264 | 0.0 | 81.68 Neigh | 0.0105 | 0.0105 | 0.0105 | 0.0 | 3.39 Comm | 0.011042 | 0.011042 | 0.011042 | 0.0 | 3.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.14 Other | | 0.03458 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073954 -390.51971 -390.51971 23.59563 -3.9993914 -28.017605 102.80389 -390.51971 0 1074000 -390.51993 -390.51993 -4.7983482 -9.0229066 -3.6889265 -1.6832115 -390.51993 0 1074100 -390.51994 -390.51994 0.079389848 0.52194563 -3.7852998 3.5015237 -390.51994 0 1074200 -390.51994 -390.51994 0.039556789 0.11634073 0.020396077 -0.018066442 -390.51994 0 1074300 -390.51994 -390.51994 -0.091941236 -0.052247878 -0.15083815 -0.072737678 -390.51994 0 1074400 -390.51994 -390.51994 0.015918044 0.027137442 -0.071165346 0.091782035 -390.51994 0 1074500 -390.51994 -390.51994 0.0065122534 0.01127921 0.0093762095 -0.001118659 -390.51994 0 1074600 -390.51994 -390.51994 -0.00061343048 0.00035289384 -0.0016858906 -0.00050729469 -390.51994 0 1074700 -390.51994 -390.51994 -2.2704578e-07 -5.7999045e-06 2.8216836e-06 2.2970835e-06 -390.51994 0 1074800 -390.51994 -390.51994 7.5198102e-09 1.1565266e-08 2.0422669e-08 -9.4285044e-09 -390.51994 0 1074900 -390.51994 -390.51994 -2.8341112e-08 -7.1312664e-09 -3.0656596e-08 -4.7235473e-08 -390.51994 0 1074940 -390.51994 -390.51994 -3.4597624e-09 -1.3100121e-09 -3.025867e-09 -6.0434081e-09 -390.51994 0 Loop time of 0.881023 on 1 procs for 986 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519709842 -390.519943821 -390.519943821 Force two-norm initial, final = 0.138075 1.19834e-11 Force max component initial, final = 0.123799 7.27672e-12 Final line search alpha, max atom move = 1 7.27672e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72565 | 0.72565 | 0.72565 | 0.0 | 82.36 Neigh | 0.021627 | 0.021627 | 0.021627 | 0.0 | 2.45 Comm | 0.027182 | 0.027182 | 0.027182 | 0.0 | 3.09 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.13 Other | | 0.1052 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074940 -390.52748 -390.52748 54.809085 41.374689 -18.102359 141.15493 -390.52748 0 1075000 -390.5276 -390.5276 23.909214 14.061191 34.418202 23.24825 -390.5276 0 1075100 -390.52761 -390.52761 8.3101495 10.021578 5.8254197 9.0834504 -390.52761 0 1075200 -390.52761 -390.52761 0.2049146 0.041839321 0.11797873 0.45492575 -390.52761 0 1075300 -390.52761 -390.52761 -0.058295633 -0.11884673 -0.21525006 0.15920989 -390.52761 0 1075400 -390.52761 -390.52761 -0.1015081 -0.1718304 -0.017185301 -0.11550861 -390.52761 0 1075500 -390.52761 -390.52761 0.0004270167 0.0045161025 -0.0027165357 -0.00051851671 -390.52761 0 1075527 -390.52761 -390.52761 0.0006647614 0.00070799196 -0.0013314197 0.0026177119 -390.52761 0 Loop time of 0.52507 on 1 procs for 587 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527478934 -390.527613453 -390.527613453 Force two-norm initial, final = 0.181182 5.03193e-06 Force max component initial, final = 0.16999 3.15207e-06 Final line search alpha, max atom move = 1 3.15207e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40962 | 0.40962 | 0.40962 | 0.0 | 78.01 Neigh | 0.026667 | 0.026667 | 0.026667 | 0.0 | 5.08 Comm | 0.01668 | 0.01668 | 0.01668 | 0.0 | 3.18 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.07136 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075527 -390.52872 -390.52872 -4.1274857 18.933784 -21.035369 -10.280872 -390.52872 0 1075600 -390.52873 -390.52873 -1.3157037 -0.6500212 -2.8344993 -0.46259051 -390.52873 0 1075700 -390.52873 -390.52873 -0.025681512 0.2143158 0.065933153 -0.35729349 -390.52873 0 1075800 -390.52873 -390.52873 -0.20763493 -0.24993394 -0.23724182 -0.13572903 -390.52873 0 1075900 -390.52873 -390.52873 -0.071031534 -0.11246968 -0.090636149 -0.0099887713 -390.52873 0 1075980 -390.52873 -390.52873 -0.010374267 0.00047689196 -0.026202091 -0.0053976005 -390.52873 0 Loop time of 0.392939 on 1 procs for 453 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528718361 -390.528725444 -390.528725444 Force two-norm initial, final = 0.0368943 3.27981e-05 Force max component initial, final = 0.0253349 3.1558e-05 Final line search alpha, max atom move = 1 3.1558e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32523 | 0.32523 | 0.32523 | 0.0 | 82.77 Neigh | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.25 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 3.17 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.15 Other | | 0.05361 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075980 -390.52042 -390.52042 -44.428955 -1.4173751 -18.003441 -113.86605 -390.52042 0 1076000 -390.52052 -390.52052 1.7286693 1.1968293 5.1894575 -1.2002788 -390.52052 0 1076100 -390.52055 -390.52055 0.95017812 1.6516454 -0.15457876 1.3534677 -390.52055 0 1076200 -390.52056 -390.52056 0.98755885 -0.72814129 2.0276543 1.6631635 -390.52056 0 1076300 -390.52056 -390.52056 0.36755512 0.32599748 0.35657096 0.42009693 -390.52056 0 1076400 -390.52056 -390.52056 0.033380764 0.029438962 0.036331558 0.034371772 -390.52056 0 1076491 -390.52056 -390.52056 0.011306301 0.014870853 0.017720307 0.0013277448 -390.52056 0 Loop time of 0.450698 on 1 procs for 511 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520418634 -390.520556396 -390.520556396 Force two-norm initial, final = 0.142348 5.6126e-05 Force max component initial, final = 0.137137 2.13395e-05 Final line search alpha, max atom move = 1 2.13395e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36406 | 0.36406 | 0.36406 | 0.0 | 80.78 Neigh | 0.024948 | 0.024948 | 0.024948 | 0.0 | 5.54 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 3.33 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.13 Other | | 0.04602 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076491 -390.50215 -390.50215 9.2999413 31.499591 1.6119635 -5.2117305 -390.50215 0 1076500 -390.5027 -390.5027 -9.1215027 -3.5947457 -19.497995 -4.271767 -390.5027 0 1076600 -390.50275 -390.50275 -2.4415377 -1.7719404 -2.3139076 -3.2387652 -390.50275 0 1076700 -390.50275 -390.50275 -0.15146013 -0.049751233 -0.29650887 -0.10812027 -390.50275 0 1076800 -390.50275 -390.50275 0.012034948 0.017005732 0.0080488968 0.011050216 -390.50275 0 1076900 -390.50275 -390.50275 -0.082737626 -0.12457461 -0.24669296 0.12305469 -390.50275 0 1077000 -390.50275 -390.50275 0.023984745 -0.0083552193 0.037462895 0.04284656 -390.50275 0 1077100 -390.50275 -390.50275 0.016465009 0.025362964 0.014652506 0.0093795562 -390.50275 0 1077200 -390.50275 -390.50275 -0.0002015754 -0.00035082593 -0.00021468386 -3.9216401e-05 -390.50275 0 1077221 -390.50275 -390.50275 2.5732587e-05 2.6712629e-05 -4.033279e-05 9.0817922e-05 -390.50275 0 Loop time of 0.599928 on 1 procs for 730 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502150937 -390.502748209 -390.502748209 Force two-norm initial, final = 0.0913719 6.33748e-07 Force max component initial, final = 0.0379344 1.68178e-07 Final line search alpha, max atom move = 1 1.68178e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49863 | 0.49863 | 0.49863 | 0.0 | 83.12 Neigh | 0.013176 | 0.013176 | 0.013176 | 0.0 | 2.20 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 3.36 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.14 Other | | 0.06696 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077221 -390.47404 -390.47404 98.445653 72.916435 31.623022 190.7975 -390.47404 0 1077300 -390.4761 -390.4761 -17.367792 -7.6832352 -31.05052 -13.369621 -390.4761 0 1077400 -390.47613 -390.47613 -21.691116 -28.597262 -21.413346 -15.062741 -390.47613 0 1077500 -390.47614 -390.47614 -0.20333958 -0.16017655 -0.11965751 -0.33018468 -390.47614 0 1077600 -390.47614 -390.47614 -0.0026965321 -0.06473198 -0.11319924 0.16984163 -390.47614 0 1077700 -390.47614 -390.47614 0.42404574 0.71504186 0.55111892 0.0059764469 -390.47614 0 1077800 -390.47614 -390.47614 0.095153148 0.85877072 0.37836401 -0.95167529 -390.47614 0 1077900 -390.47614 -390.47614 0.32111992 0.38595908 0.36305271 0.21434797 -390.47614 0 1078000 -390.47614 -390.47614 0.036030443 0.017735657 0.046752198 0.043603473 -390.47614 0 1078100 -390.47614 -390.47614 -0.0049077422 -0.00073626349 -0.020759709 0.0067727464 -390.47614 0 1078200 -390.47614 -390.47614 -0.0016119481 -0.0049289459 -0.0029604055 0.0030535072 -390.47614 0 1078300 -390.47614 -390.47614 0.00018195175 0.00033714687 4.0934028e-05 0.00016777436 -390.47614 0 1078400 -390.47614 -390.47614 -5.9960585e-06 -2.7222159e-05 3.2056671e-07 8.9134166e-06 -390.47614 0 1078434 -390.47614 -390.47614 -3.0017065e-07 1.2948738e-07 -5.9112797e-07 -4.3887135e-07 -390.47614 0 Loop time of 0.986267 on 1 procs for 1213 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474038592 -390.476142909 -390.476142909 Force two-norm initial, final = 0.284053 2.94177e-09 Force max component initial, final = 0.229786 7.12094e-10 Final line search alpha, max atom move = 1 7.12094e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7811 | 0.7811 | 0.7811 | 0.0 | 79.20 Neigh | 0.058305 | 0.058305 | 0.058305 | 0.0 | 5.91 Comm | 0.035637 | 0.035637 | 0.035637 | 0.0 | 3.61 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.03 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.14 Other | | 0.1095 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078434 -390.44046 -390.44046 171.9204 112.00507 61.59826 342.15787 -390.44046 0 1078500 -390.44391 -390.44391 67.211906 56.337372 32.076807 113.22154 -390.44391 0 1078600 -390.44404 -390.44404 -24.481335 -29.987941 -41.951398 -1.5046675 -390.44404 0 1078700 -390.44406 -390.44406 -2.4933878 -2.9197821 -2.2332472 -2.3271342 -390.44406 0 1078800 -390.44407 -390.44407 -3.0001183 -1.3734472 -5.3313977 -2.2955099 -390.44407 0 1078900 -390.44407 -390.44407 -0.6100381 0.15258965 -1.220766 -0.76193798 -390.44407 0 1079000 -390.44407 -390.44407 -0.28497603 0.007639596 -0.61114712 -0.25142056 -390.44407 0 1079100 -390.44407 -390.44407 -0.15489891 -0.11184991 -0.18120492 -0.1716419 -390.44407 0 1079200 -390.44407 -390.44407 0.022070271 0.024347803 0.022674224 0.019188787 -390.44407 0 1079300 -390.44407 -390.44407 0.0005145908 -0.0005365151 0.0045847148 -0.0025044273 -390.44407 0 1079400 -390.44407 -390.44407 -0.0007645039 0.00015387111 -0.00047909285 -0.00196829 -390.44407 0 1079500 -390.44407 -390.44407 0.00017105028 0.00032771825 4.7293876e-05 0.00013813871 -390.44407 0 1079600 -390.44407 -390.44407 -2.3905768e-06 -1.9867416e-05 3.1635159e-05 -1.8939474e-05 -390.44407 0 1079700 -390.44407 -390.44407 -1.7292656e-05 -1.6232263e-05 -1.8041041e-05 -1.7604666e-05 -390.44407 0 1079718 -390.44407 -390.44407 -4.5121577e-06 -9.6564886e-06 6.437776e-06 -1.0317761e-05 -390.44407 0 Loop time of 1.11115 on 1 procs for 1284 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.440459471 -390.444067247 -390.444067247 Force two-norm initial, final = 0.47809 2.36003e-08 Force max component initial, final = 0.412172 1.24282e-08 Final line search alpha, max atom move = 1 1.24282e-08 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85747 | 0.85747 | 0.85747 | 0.0 | 77.17 Neigh | 0.07408 | 0.07408 | 0.07408 | 0.0 | 6.67 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 3.54 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.14 Other | | 0.1384 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 194 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079718 -390.40657 -390.40657 225.96932 146.23908 94.777152 436.89172 -390.40657 0 1079800 -390.41117 -390.41117 -8.0684512 -4.7996941 -3.7302842 -15.675375 -390.41117 0 1079900 -390.41127 -390.41127 12.958233 12.346991 -7.2111422 33.73885 -390.41127 0 1080000 -390.41129 -390.41129 4.7818283 0.71894992 8.4623372 5.1641978 -390.41129 0 1080100 -390.41129 -390.41129 4.2019805 1.0560932 7.1984545 4.3513939 -390.41129 0 1080200 -390.41129 -390.41129 -0.15243558 -0.37822473 -0.11966246 0.04058044 -390.41129 0 1080300 -390.41129 -390.41129 0.039357274 0.085935995 0.08535666 -0.053220835 -390.41129 0 1080400 -390.41129 -390.41129 0.64385449 0.80730409 0.96573493 0.15852444 -390.41129 0 1080500 -390.41129 -390.41129 -0.01023433 -0.00031389036 -0.010994703 -0.019394397 -390.41129 0 1080600 -390.41129 -390.41129 0.1194765 -0.087043985 0.30285567 0.14261781 -390.41129 0 1080700 -390.41129 -390.41129 -0.0018571907 0.0046063094 -0.0076009456 -0.002576936 -390.41129 0 1080726 -390.41129 -390.41129 4.0739112e-05 -0.0015979572 -0.0031608037 0.0048809782 -390.41129 0 Loop time of 1.01257 on 1 procs for 1008 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40656784 -390.411293805 -390.411293805 Force two-norm initial, final = 0.604921 9.54687e-06 Force max component initial, final = 0.526477 5.88158e-06 Final line search alpha, max atom move = 1 5.88158e-06 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74459 | 0.74459 | 0.74459 | 0.0 | 73.53 Neigh | 0.092329 | 0.092329 | 0.092329 | 0.0 | 9.12 Comm | 0.046919 | 0.046919 | 0.046919 | 0.0 | 4.63 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.12 Other | | 0.1273 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 228 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080726 -390.37719 -390.37719 283.46874 203.38975 137.41875 509.59771 -390.37719 0 1080800 -390.38227 -390.38227 -3.5965415 -27.070808 -2.8668186 19.148002 -390.38227 0 1080900 -390.38235 -390.38235 3.8341554 14.435309 2.2996545 -5.2324978 -390.38235 0 1081000 -390.38242 -390.38242 1.2271611 1.1756423 1.1249908 1.3808501 -390.38242 0 1081100 -390.38243 -390.38243 -2.9707685 -2.0712463 -2.5913666 -4.2496926 -390.38243 0 1081200 -390.38243 -390.38243 0.098374216 0.092358444 0.075528526 0.12723568 -390.38243 0 1081300 -390.38243 -390.38243 0.091295719 0.21375822 0.32363137 -0.26350243 -390.38243 0 1081400 -390.38243 -390.38243 0.00064559152 0.023788846 -0.006062303 -0.015789769 -390.38243 0 1081500 -390.38243 -390.38243 0.0035410805 0.00406103 0.002629229 0.0039329825 -390.38243 0 1081600 -390.38243 -390.38243 0.0012334585 0.0055034553 -0.0037404625 0.0019373827 -390.38243 0 1081685 -390.38243 -390.38243 -0.0016225918 -0.0018967652 -0.00087938279 -0.0020916274 -390.38243 0 Loop time of 0.841077 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.377185806 -390.382433043 -390.382433043 Force two-norm initial, final = 0.718076 3.75057e-06 Force max component initial, final = 0.614344 2.52159e-06 Final line search alpha, max atom move = 1 2.52159e-06 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62061 | 0.62061 | 0.62061 | 0.0 | 73.79 Neigh | 0.097615 | 0.097615 | 0.097615 | 0.0 | 11.61 Comm | 0.032838 | 0.032838 | 0.032838 | 0.0 | 3.90 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.13 Other | | 0.08869 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 230 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081685 -390.35444 -390.35444 231.7951 127.07014 93.164526 475.15064 -390.35444 0 1081700 -390.35754 -390.35754 93.862999 37.161843 73.469388 170.95776 -390.35754 0 1081800 -390.35886 -390.35886 -6.8413082 -13.985115 -2.4194917 -4.1193173 -390.35886 0 1081900 -390.35894 -390.35894 2.1723665 5.617507 -0.089069546 0.98866215 -390.35894 0 1082000 -390.35895 -390.35895 0.27974169 0.80366252 0.15537153 -0.11980897 -390.35895 0 1082100 -390.35895 -390.35895 0.4896255 1.0556665 0.15720181 0.25600822 -390.35895 0 1082200 -390.35895 -390.35895 -0.32720919 -0.41896426 -0.51699934 -0.045663964 -390.35895 0 1082300 -390.35895 -390.35895 0.043352595 -0.042826956 0.049680041 0.1232047 -390.35895 0 1082400 -390.35895 -390.35895 -0.057197253 -0.066013091 -0.02335529 -0.082223379 -390.35895 0 1082500 -390.35895 -390.35895 -0.021183193 0.008573609 -0.05016721 -0.021955978 -390.35895 0 1082600 -390.35895 -390.35895 -0.0029312547 -0.0006257566 -0.0038274219 -0.0043405856 -390.35895 0 1082698 -390.35895 -390.35895 -0.0022877824 -0.0041512163 0.0001556314 -0.0028677622 -390.35895 0 Loop time of 1.02687 on 1 procs for 1013 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354444624 -390.358950118 -390.358950118 Force two-norm initial, final = 0.638918 8.02554e-06 Force max component initial, final = 0.573098 5.00917e-06 Final line search alpha, max atom move = 1 5.00917e-06 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79968 | 0.79968 | 0.79968 | 0.0 | 77.88 Neigh | 0.073377 | 0.073377 | 0.073377 | 0.0 | 7.15 Comm | 0.059694 | 0.059694 | 0.059694 | 0.0 | 5.81 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.11 Other | | 0.09274 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 166 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082698 -390.33492 -390.33492 164.96717 32.285544 56.174953 406.44102 -390.33492 0 1082700 -390.33503 -390.33503 -140.41476 -47.787573 -81.718465 -291.73824 -390.33503 0 1082800 -390.33802 -390.33802 5.0568337 19.6803 -0.18810829 -4.3216907 -390.33802 0 1082900 -390.33811 -390.33811 -1.5613294 -1.2989041 -1.8440635 -1.5410207 -390.33811 0 1083000 -390.33812 -390.33812 -9.6641972 -16.627662 -7.665504 -4.6994251 -390.33812 0 1083100 -390.33812 -390.33812 -3.438827 -6.0268999 -2.805011 -1.4845702 -390.33812 0 1083200 -390.33812 -390.33812 -0.28918039 -0.46364418 -0.026457313 -0.37743968 -390.33812 0 1083300 -390.33812 -390.33812 -0.093484127 -0.30954085 0.1123408 -0.08325233 -390.33812 0 1083400 -390.33812 -390.33812 1.1573213 0.85117936 1.2191602 1.4016242 -390.33812 0 1083500 -390.33812 -390.33812 -0.029327319 0.012049498 -0.026477158 -0.073554296 -390.33812 0 1083600 -390.33812 -390.33812 -0.00060431035 -0.022045273 0.019428286 0.0008040561 -390.33812 0 1083700 -390.33812 -390.33812 -0.00017012454 -0.001689678 7.8580212e-05 0.0011007242 -390.33812 0 1083800 -390.33812 -390.33812 3.5587532e-06 2.9676299e-07 -1.4971396e-05 2.5350892e-05 -390.33812 0 1083900 -390.33812 -390.33812 3.0305332e-08 -1.0142346e-06 7.663578e-07 3.3879275e-07 -390.33812 0 1084000 -390.33812 -390.33812 2.2185356e-08 1.6181332e-08 3.2019301e-08 1.8355436e-08 -390.33812 0 1084100 -390.33812 -390.33812 2.3560642e-09 2.3348397e-09 6.736868e-10 4.059666e-09 -390.33812 0 1084134 -390.33812 -390.33812 -1.1645019e-09 -5.4217119e-09 5.8589159e-10 1.3423147e-09 -390.33812 0 Loop time of 1.27021 on 1 procs for 1436 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.334915432 -390.338121499 -390.338121499 Force two-norm initial, final = 0.527609 7.54644e-12 Force max component initial, final = 0.490424 6.54467e-12 Final line search alpha, max atom move = 1 6.54467e-12 Iterations, force evaluations = 1436 2872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98946 | 0.98946 | 0.98946 | 0.0 | 77.90 Neigh | 0.09365 | 0.09365 | 0.09365 | 0.0 | 7.37 Comm | 0.045338 | 0.045338 | 0.045338 | 0.0 | 3.57 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.03 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.13 Other | | 0.1397 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 214 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084134 -390.31602 -390.31602 163.39857 38.707814 65.196786 386.2911 -390.31602 0 1084200 -390.31861 -390.31861 22.927589 29.088335 23.6895 16.004933 -390.31861 0 1084300 -390.31873 -390.31873 9.0973595 14.947324 -3.8966882 16.241442 -390.31873 0 1084400 -390.31876 -390.31876 -0.97157965 0.74958581 -0.97865479 -2.68567 -390.31876 0 1084500 -390.31877 -390.31877 -0.29136648 0.66622279 -0.51875032 -1.0215719 -390.31877 0 1084600 -390.31877 -390.31877 5.8001053 4.7632426 6.3392014 6.297872 -390.31877 0 1084700 -390.31877 -390.31877 -0.035521554 1.1726727 -0.57128159 -0.70795579 -390.31877 0 1084800 -390.31877 -390.31877 0.078064128 0.13559364 -0.085047343 0.18364609 -390.31877 0 1084900 -390.31877 -390.31877 1.0493231 1.1419206 1.254155 0.75189371 -390.31877 0 1085000 -390.31877 -390.31877 0.13733515 0.082348061 0.15843792 0.17121947 -390.31877 0 1085100 -390.31877 -390.31877 0.0092174265 0.034981903 0.021306691 -0.028636315 -390.31877 0 1085150 -390.31877 -390.31877 -0.0024287205 -0.008805638 0.0080877078 -0.0065682312 -390.31877 0 Loop time of 0.876465 on 1 procs for 1016 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316020109 -390.318767501 -390.318767501 Force two-norm initial, final = 0.503332 1.71159e-05 Force max component initial, final = 0.466262 1.06325e-05 Final line search alpha, max atom move = 1 1.06325e-05 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67711 | 0.67711 | 0.67711 | 0.0 | 77.25 Neigh | 0.069548 | 0.069548 | 0.069548 | 0.0 | 7.94 Comm | 0.032034 | 0.032034 | 0.032034 | 0.0 | 3.65 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.14 Other | | 0.09637 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 167 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085150 -390.31741 -390.31741 -1.6385037 -1.8863747 -17.951651 14.922515 -390.31741 0 1085200 -390.31742 -390.31742 0.52840925 1.5498592 0.33360458 -0.29823598 -390.31742 0 1085300 -390.31742 -390.31742 -0.0023157967 0.043425385 -0.036033905 -0.01433887 -390.31742 0 1085400 -390.31742 -390.31742 0.037783656 0.045131505 0.031279335 0.036940129 -390.31742 0 1085500 -390.31742 -390.31742 0.0053536636 -0.019685584 0.021932171 0.013814404 -390.31742 0 1085600 -390.31742 -390.31742 -0.0046819493 -0.0061755842 -0.0011332856 -0.0067369781 -390.31742 0 1085700 -390.31742 -390.31742 -0.0022682636 -0.0042253129 -0.0021498415 -0.00042963644 -390.31742 0 1085800 -390.31742 -390.31742 -0.0028027808 -0.0016699008 -0.0069932091 0.00025476756 -390.31742 0 1085900 -390.31742 -390.31742 -0.0010546871 -0.0014821054 -0.00043230537 -0.0012496505 -390.31742 0 1085969 -390.31742 -390.31742 2.3983527e-06 9.3667857e-06 -1.4511695e-05 1.2339968e-05 -390.31742 0 Loop time of 0.640817 on 1 procs for 819 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317412576 -390.31741678 -390.31741678 Force two-norm initial, final = 0.0291445 3.18456e-08 Force max component initial, final = 0.0216746 1.75216e-08 Final line search alpha, max atom move = 1 1.75216e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52874 | 0.52874 | 0.52874 | 0.0 | 82.51 Neigh | 0.014663 | 0.014663 | 0.014663 | 0.0 | 2.29 Comm | 0.022174 | 0.022174 | 0.022174 | 0.0 | 3.46 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.15 Other | | 0.0741 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085969 -390.29785 -390.29785 158.71541 50.213824 73.471666 352.46073 -390.29785 0 1086000 -390.29974 -390.29974 -147.40561 -157.53983 -157.83297 -126.84402 -390.29974 0 1086100 -390.29995 -390.29995 -21.078863 10.749162 -25.756239 -48.229512 -390.29995 0 1086200 -390.29998 -390.29998 8.2673542 9.9941664 8.3835223 6.4243738 -390.29998 0 1086300 -390.29999 -390.29999 1.7879388 0.36105497 2.3198605 2.6829011 -390.29999 0 1086400 -390.29999 -390.29999 -0.10498509 -0.098958304 -0.10799093 -0.10800604 -390.29999 0 1086500 -390.29999 -390.29999 0.0039078104 0.11942324 -0.020776198 -0.086923614 -390.29999 0 1086600 -390.29999 -390.29999 0.095406474 0.15206389 0.018354692 0.11580084 -390.29999 0 1086700 -390.29999 -390.29999 0.010136305 0.043818862 -0.0037253813 -0.0096845652 -390.29999 0 1086800 -390.29999 -390.29999 0.024224482 0.036077037 6.1548264e-05 0.03653486 -390.29999 0 1086900 -390.29999 -390.29999 -9.7959277e-05 -8.2278123e-05 -0.00044742129 0.00023582158 -390.29999 0 1087000 -390.29999 -390.29999 -0.00025122684 -0.0001812869 -0.00021799262 -0.00035440099 -390.29999 0 1087100 -390.29999 -390.29999 5.3181476e-07 1.4497647e-05 -4.3893968e-06 -8.5128057e-06 -390.29999 0 1087200 -390.29999 -390.29999 -5.5884422e-09 6.8853478e-09 5.8199564e-10 -2.423267e-08 -390.29999 0 1087300 -390.29999 -390.29999 -6.6995658e-09 -1.2060799e-09 -4.2893566e-09 -1.4603261e-08 -390.29999 0 1087348 -390.29999 -390.29999 -1.7782709e-09 -9.5033356e-10 -1.7026199e-09 -2.6818591e-09 -390.29999 0 Loop time of 1.46419 on 1 procs for 1379 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.297846662 -390.299990828 -390.299990828 Force two-norm initial, final = 0.463371 4.40014e-12 Force max component initial, final = 0.425556 3.23791e-12 Final line search alpha, max atom move = 1 3.23791e-12 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 78.29 Neigh | 0.11478 | 0.11478 | 0.11478 | 0.0 | 7.84 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 2.77 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.013819 | 0.013819 | 0.013819 | 0.0 | 0.94 Other | | 0.1484 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 196 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087348 -390.28358 -390.28358 159.28859 70.775018 86.372585 320.71818 -390.28358 0 1087400 -390.28509 -390.28509 -50.096403 -94.386297 -46.797274 -9.1056395 -390.28509 0 1087500 -390.28526 -390.28526 8.027656 12.056131 7.6702451 4.3565914 -390.28526 0 1087600 -390.28528 -390.28528 -2.2149539 2.9519076 -3.5866704 -6.010099 -390.28528 0 1087700 -390.28529 -390.28529 1.1043148 0.93311569 1.256903 1.1229258 -390.28529 0 1087800 -390.28529 -390.28529 -0.13870722 -0.15518039 -0.13193983 -0.12900144 -390.28529 0 1087900 -390.28529 -390.28529 0.025258838 0.1075628 0.060127438 -0.091913728 -390.28529 0 1088000 -390.28529 -390.28529 0.24384198 0.21676065 0.25149501 0.26327029 -390.28529 0 1088100 -390.28529 -390.28529 0.034030326 0.033946962 0.015768513 0.052375504 -390.28529 0 1088113 -390.28529 -390.28529 -0.027438898 0.011101947 -0.063649128 -0.029769511 -390.28529 0 Loop time of 0.577503 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283583395 -390.285292739 -390.285292739 Force two-norm initial, final = 0.430827 9.08096e-05 Force max component initial, final = 0.387335 7.68902e-05 Final line search alpha, max atom move = 1 7.68902e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41688 | 0.41688 | 0.41688 | 0.0 | 72.19 Neigh | 0.081801 | 0.081801 | 0.081801 | 0.0 | 14.16 Comm | 0.022694 | 0.022694 | 0.022694 | 0.0 | 3.93 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.13 Other | | 0.05524 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 246 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088113 -390.27281 -390.27281 155.51023 96.567367 99.330659 270.63267 -390.27281 0 1088200 -390.274 -390.274 -40.995689 -54.38893 -39.909215 -28.688922 -390.274 0 1088300 -390.27402 -390.27402 -7.7162408 -9.80638 -10.216978 -3.1253646 -390.27402 0 1088400 -390.27403 -390.27403 -0.17818546 0.072048325 -0.082088573 -0.52451614 -390.27403 0 1088500 -390.27403 -390.27403 -0.79109373 -0.79720782 -0.80199861 -0.77407477 -390.27403 0 1088600 -390.27403 -390.27403 -0.74524411 -0.6791349 -0.28597828 -1.2706191 -390.27403 0 1088700 -390.27403 -390.27403 0.46297785 0.90498682 0.7315822 -0.24763545 -390.27403 0 1088800 -390.27403 -390.27403 -0.11004728 -0.40788612 0.12213179 -0.044387528 -390.27403 0 1088900 -390.27403 -390.27403 0.023979204 -0.031651814 0.018750609 0.084838817 -390.27403 0 1088960 -390.27403 -390.27403 -0.0041949289 -0.012918851 -0.0017651078 0.0020991722 -390.27403 0 Loop time of 0.68741 on 1 procs for 847 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272813666 -390.274034855 -390.274034855 Force two-norm initial, final = 0.383496 2.81611e-05 Force max component initial, final = 0.326945 1.56109e-05 Final line search alpha, max atom move = 1 1.56109e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52157 | 0.52157 | 0.52157 | 0.0 | 75.87 Neigh | 0.064411 | 0.064411 | 0.064411 | 0.0 | 9.37 Comm | 0.023492 | 0.023492 | 0.023492 | 0.0 | 3.42 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.12 Other | | 0.07692 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 194 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088960 -390.26602 -390.26602 163.1972 134.48663 115.7519 239.35307 -390.26602 0 1089000 -390.26683 -390.26683 17.326471 33.381465 15.92428 2.6736682 -390.26683 0 1089100 -390.2669 -390.2669 0.48971992 10.888922 -8.7936752 -0.62608724 -390.2669 0 1089200 -390.26691 -390.26691 -1.555424 -8.7209962 -0.42881003 4.4835343 -390.26691 0 1089300 -390.26691 -390.26691 -1.7954088 -4.4393503 -1.4669454 0.52006942 -390.26691 0 1089400 -390.26691 -390.26691 -1.148286 -0.33446462 -1.206195 -1.9041984 -390.26691 0 1089500 -390.26691 -390.26691 2.4555046 6.3041971 1.6541724 -0.59185572 -390.26691 0 1089600 -390.26691 -390.26691 -0.040226613 0.022233263 0.097686273 -0.24059938 -390.26691 0 1089700 -390.26691 -390.26691 0.00018806964 -0.021623589 0.0047584549 0.017429343 -390.26691 0 1089800 -390.26691 -390.26691 -0.00091451082 -0.00057073482 -0.0005111237 -0.0016616739 -390.26691 0 1089900 -390.26691 -390.26691 -0.00032589438 -6.9111463e-05 -0.00027645145 -0.00063212022 -390.26691 0 1089951 -390.26691 -390.26691 0.0002713316 0.00041619954 0.00055284723 -0.00015505198 -390.26691 0 Loop time of 0.683881 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266020944 -390.266913442 -390.266913442 Force two-norm initial, final = 0.372216 8.58684e-07 Force max component initial, final = 0.28923 6.68162e-07 Final line search alpha, max atom move = 1 6.68162e-07 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51521 | 0.51521 | 0.51521 | 0.0 | 75.34 Neigh | 0.074119 | 0.074119 | 0.074119 | 0.0 | 10.84 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 3.86 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.14 Other | | 0.06707 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 214 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089951 -390.26361 -390.26361 139.7647 166.08946 63.769548 189.43509 -390.26361 0 1090000 -390.26413 -390.26413 -10.289687 -6.7979356 -9.7465505 -14.324575 -390.26413 0 1090100 -390.26418 -390.26418 -1.4855795 -0.44352388 -2.4814492 -1.5317655 -390.26418 0 1090200 -390.2642 -390.2642 -0.21662138 -0.64082731 -0.26730847 0.25827163 -390.2642 0 1090300 -390.2642 -390.2642 0.34451589 -0.063164356 0.60374287 0.49296915 -390.2642 0 1090400 -390.2642 -390.2642 0.023656889 -0.041744354 0.14594491 -0.033229887 -390.2642 0 1090500 -390.2642 -390.2642 -0.044386335 -0.047156668 -0.022736414 -0.063265922 -390.2642 0 1090600 -390.2642 -390.2642 -0.012938087 -0.006076457 -0.025138271 -0.0075995321 -390.2642 0 1090700 -390.2642 -390.2642 -0.0043834107 0.019954244 0.029157895 -0.062262372 -390.2642 0 1090800 -390.2642 -390.2642 0.0062714613 0.004106049 0.0057186242 0.0089897108 -390.2642 0 1090900 -390.2642 -390.2642 0.0014425152 0.00045535198 0.00071184162 0.0031603519 -390.2642 0 1091000 -390.2642 -390.2642 9.5483504e-05 -4.4158011e-06 5.2591296e-05 0.00023827502 -390.2642 0 Loop time of 0.810933 on 1 procs for 1049 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263614666 -390.26419894 -390.26419894 Force two-norm initial, final = 0.322302 4.38803e-07 Force max component initial, final = 0.228958 2.88014e-07 Final line search alpha, max atom move = 1 2.88014e-07 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64277 | 0.64277 | 0.64277 | 0.0 | 79.26 Neigh | 0.052392 | 0.052392 | 0.052392 | 0.0 | 6.46 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 3.19 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.12 Other | | 0.08873 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091000 -390.26496 -390.26496 71.357945 130.74272 -10.05491 93.386023 -390.26496 0 1091100 -390.2651 -390.2651 1.014064 -0.18161746 2.0077948 1.2160147 -390.2651 0 1091200 -390.2651 -390.2651 -1.4970212 -1.5638522 -1.61393 -1.3132814 -390.2651 0 1091300 -390.2651 -390.2651 -0.16826638 -0.43638887 -0.2847303 0.21632002 -390.2651 0 1091400 -390.2651 -390.2651 0.017789292 -0.0099736706 -0.018033691 0.081375236 -390.2651 0 1091500 -390.2651 -390.2651 0.0066196108 -0.0010353848 0.018637823 0.0022563943 -390.2651 0 1091600 -390.2651 -390.2651 -0.0014392491 0.0038147759 -0.0040928832 -0.0040396401 -390.2651 0 1091700 -390.2651 -390.2651 -0.0044029445 -0.0044174994 -0.0011735539 -0.0076177801 -390.2651 0 1091800 -390.2651 -390.2651 2.2215593e-05 1.5194147e-05 2.3299492e-05 2.8153141e-05 -390.2651 0 1091900 -390.2651 -390.2651 4.5290579e-06 1.729476e-05 -1.1013627e-05 7.3060405e-06 -390.2651 0 1092000 -390.2651 -390.2651 9.62743e-06 1.3917077e-05 4.907293e-06 1.005792e-05 -390.2651 0 1092100 -390.2651 -390.2651 1.0976868e-07 1.0296457e-07 1.08235e-07 1.1810646e-07 -390.2651 0 1092200 -390.2651 -390.2651 2.581796e-08 5.4614306e-08 2.0618999e-08 2.2205757e-09 -390.2651 0 1092268 -390.2651 -390.2651 -5.3315305e-10 -2.9549392e-09 -3.4181421e-10 1.6972943e-09 -390.2651 0 Loop time of 0.862782 on 1 procs for 1268 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264957136 -390.265104528 -390.265104528 Force two-norm initial, final = 0.198153 4.38391e-12 Force max component initial, final = 0.158059 3.57222e-12 Final line search alpha, max atom move = 1 3.57222e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71092 | 0.71092 | 0.71092 | 0.0 | 82.40 Neigh | 0.0081663 | 0.0081663 | 0.0081663 | 0.0 | 0.95 Comm | 0.027618 | 0.027618 | 0.027618 | 0.0 | 3.20 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.14 Other | | 0.1146 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 24 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092268 -390.26561 -390.26561 5.7007569 7.875022 -7.1038727 16.331121 -390.26561 0 1092300 -390.26562 -390.26562 0.59637661 -0.16134675 1.4909591 0.45951751 -390.26562 0 1092400 -390.26562 -390.26562 -0.5569242 -0.54547011 -0.53702797 -0.58827451 -390.26562 0 1092500 -390.26562 -390.26562 -0.057627113 -0.048769309 -0.053663709 -0.070448321 -390.26562 0 1092600 -390.26562 -390.26562 0.013246473 0.007300149 0.020499168 0.011940103 -390.26562 0 1092659 -390.26562 -390.26562 0.0011956147 0.004331253 -0.0013695284 0.00062511937 -390.26562 0 Loop time of 0.266313 on 1 procs for 391 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265611931 -390.265616236 -390.265616236 Force two-norm initial, final = 0.0245121 8.62153e-06 Force max component initial, final = 0.019745 5.23665e-06 Final line search alpha, max atom move = 1 5.23665e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22979 | 0.22979 | 0.22979 | 0.0 | 86.29 Neigh | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.70 Comm | 0.0079556 | 0.0079556 | 0.0079556 | 0.0 | 2.99 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.13 Other | | 0.02629 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092659 -390.26463 -390.26463 -7.4962305 10.114734 -9.7285125 -22.874913 -390.26463 0 1092700 -390.26464 -390.26464 6.31546 9.619086 2.5182714 6.8090225 -390.26464 0 1092800 -390.26464 -390.26464 0.44080543 -0.1338885 1.0908569 0.36544784 -390.26464 0 1092900 -390.26464 -390.26464 0.038205423 0.015298302 0.0067529706 0.092564997 -390.26464 0 1093000 -390.26464 -390.26464 -0.011317264 0.11284231 0.043103261 -0.18989736 -390.26464 0 1093100 -390.26464 -390.26464 -0.012862668 -0.010748099 -0.0089629634 -0.018876942 -390.26464 0 1093200 -390.26464 -390.26464 0.015220522 0.026038732 0.0096457075 0.009977127 -390.26464 0 1093300 -390.26464 -390.26464 0.0068386927 0.015097205 0.0030918759 0.0023269971 -390.26464 0 1093400 -390.26464 -390.26464 0.0028139072 0.0035931111 0.0024129463 0.0024356643 -390.26464 0 1093500 -390.26464 -390.26464 0.00094607762 0.0018759553 7.2776427e-05 0.0008895012 -390.26464 0 1093600 -390.26464 -390.26464 7.6639832e-05 2.5663535e-05 0.00036040933 -0.00015615337 -390.26464 0 1093700 -390.26464 -390.26464 7.2764398e-06 4.8039033e-06 1.0220547e-05 6.804869e-06 -390.26464 0 1093800 -390.26464 -390.26464 -1.0394023e-07 -4.1099965e-07 3.765256e-07 -2.7734663e-07 -390.26464 0 1093900 -390.26464 -390.26464 -2.709899e-08 -2.2760188e-08 -5.9686725e-08 1.149944e-09 -390.26464 0 1093993 -390.26464 -390.26464 5.1737756e-09 6.4579547e-09 5.4741919e-09 3.5891803e-09 -390.26464 0 Loop time of 1.10579 on 1 procs for 1334 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264625347 -390.264639499 -390.264639499 Force two-norm initial, final = 0.0340931 1.1337e-11 Force max component initial, final = 0.0276568 7.80771e-12 Final line search alpha, max atom move = 1 7.80771e-12 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93483 | 0.93483 | 0.93483 | 0.0 | 84.54 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.32 Comm | 0.047261 | 0.047261 | 0.047261 | 0.0 | 4.27 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.13 Other | | 0.1185 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093993 -390.26439 -390.26439 -102.91349 -163.96441 -24.057832 -120.71823 -390.26439 0 1094000 -390.26452 -390.26452 -123.33924 -35.689853 -177.79866 -156.52921 -390.26452 0 1094100 -390.26466 -390.26466 3.6466513 4.3141339 2.496719 4.1291011 -390.26466 0 1094200 -390.26467 -390.26467 3.1382347 1.5247073 1.9257001 5.9642966 -390.26467 0 1094300 -390.26467 -390.26467 -0.047340347 -0.023190689 -0.031278359 -0.087551992 -390.26467 0 1094400 -390.26467 -390.26467 0.094280584 0.44580124 -0.0035941224 -0.15936537 -390.26467 0 1094468 -390.26467 -390.26467 0.024152622 0.031218699 0.038373276 0.0028658923 -390.26467 0 Loop time of 0.404968 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264393746 -390.264669466 -390.264669466 Force two-norm initial, final = 0.252263 6.30033e-05 Force max component initial, final = 0.198238 4.63843e-05 Final line search alpha, max atom move = 1 4.63843e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31671 | 0.31671 | 0.31671 | 0.0 | 78.20 Neigh | 0.028875 | 0.028875 | 0.028875 | 0.0 | 7.13 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 3.65 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.15 Other | | 0.04391 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094468 -390.26828 -390.26828 -132.43473 -133.58294 -87.57906 -176.14219 -390.26828 0 1094500 -390.26888 -390.26888 -17.158724 -0.4994016 -27.390226 -23.586544 -390.26888 0 1094600 -390.26892 -390.26892 5.4162932 7.1055873 11.442976 -2.2996839 -390.26892 0 1094700 -390.26893 -390.26893 0.49004879 1.3871174 0.30012402 -0.217095 -390.26893 0 1094800 -390.26894 -390.26894 -0.12923921 0.064526767 -0.18013856 -0.27210583 -390.26894 0 1094900 -390.26894 -390.26894 1.0176633 1.7475069 0.81817914 0.4873038 -390.26894 0 1095000 -390.26894 -390.26894 -0.089768817 -0.035473425 -0.016842748 -0.21699028 -390.26894 0 1095013 -390.26894 -390.26894 0.0017355056 0.025411628 0.051846409 -0.07205152 -390.26894 0 Loop time of 0.475893 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268280229 -390.268938141 -390.268938141 Force two-norm initial, final = 0.296291 0.000113364 Force max component initial, final = 0.212927 8.70906e-05 Final line search alpha, max atom move = 1 8.70906e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.355 | 0.355 | 0.355 | 0.0 | 74.60 Neigh | 0.053175 | 0.053175 | 0.053175 | 0.0 | 11.17 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 3.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.14 Other | | 0.04893 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 131 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095013 -390.2769 -390.2769 -153.64927 -108.35301 -131.92333 -220.67148 -390.2769 0 1095100 -390.27777 -390.27777 -8.1673319 1.0837544 -13.584196 -12.001554 -390.27777 0 1095200 -390.2778 -390.2778 2.5251027 -3.3295875 5.0275455 5.87735 -390.2778 0 1095300 -390.27781 -390.27781 1.0205317 -1.3162293 1.8501208 2.5277035 -390.27781 0 1095400 -390.27781 -390.27781 2.3471628 1.0415965 3.0437291 2.9561629 -390.27781 0 1095500 -390.27781 -390.27781 -0.084361286 0.58713387 -0.30805309 -0.53216463 -390.27781 0 1095600 -390.27781 -390.27781 0.073570083 0.16189299 -0.019529178 0.07834644 -390.27781 0 1095700 -390.27781 -390.27781 0.12086638 0.10318536 0.29268542 -0.033271656 -390.27781 0 1095800 -390.27781 -390.27781 0.030800336 0.073146943 0.020454058 -0.0011999933 -390.27781 0 1095900 -390.27781 -390.27781 -0.011166566 -0.0054423894 -0.020228228 -0.0078290802 -390.27781 0 1095901 -390.27781 -390.27781 0.0086561473 0.0084117437 -0.0046666619 0.02222336 -390.27781 0 Loop time of 0.771831 on 1 procs for 888 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276898723 -390.27780997 -390.27780997 Force two-norm initial, final = 0.3491 3.21283e-05 Force max component initial, final = 0.266694 2.68563e-05 Final line search alpha, max atom move = 1 2.68563e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62111 | 0.62111 | 0.62111 | 0.0 | 80.47 Neigh | 0.055978 | 0.055978 | 0.055978 | 0.0 | 7.25 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 3.14 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.12 Other | | 0.06936 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095901 -390.28949 -390.28949 -143.66977 -69.064629 -113.35692 -248.58777 -390.28949 0 1096000 -390.29074 -390.29074 1.5430933 29.137917 -18.808794 -5.6998437 -390.29074 0 1096100 -390.29076 -390.29076 -4.4177597 1.1868083 -8.4487647 -5.9913228 -390.29076 0 1096200 -390.29079 -390.29079 0.95247235 -2.3293636 2.6754272 2.5113535 -390.29079 0 1096300 -390.29079 -390.29079 0.17342551 0.01787344 0.288677 0.21372608 -390.29079 0 1096400 -390.29079 -390.29079 1.4415899 2.2465731 1.1094509 0.96874573 -390.29079 0 1096500 -390.29079 -390.29079 -1.4949104 -2.305035 -1.326618 -0.85307842 -390.29079 0 1096600 -390.29079 -390.29079 -0.11758685 0.013672615 -0.050285152 -0.31614802 -390.29079 0 1096700 -390.29079 -390.29079 -0.13667933 -0.12349141 -0.12983702 -0.15670956 -390.29079 0 1096800 -390.29079 -390.29079 -0.011190282 0.00075300475 0.0097583139 -0.044082165 -390.29079 0 1096900 -390.29079 -390.29079 -0.00040673059 -0.0010219528 0.00085663657 -0.0010548755 -390.29079 0 1096940 -390.29079 -390.29079 -3.8400635e-05 6.5033118e-05 -4.9499805e-05 -0.00013073522 -390.29079 0 Loop time of 0.911834 on 1 procs for 1039 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.289486082 -390.290788253 -390.290788253 Force two-norm initial, final = 0.356985 2.12104e-07 Force max component initial, final = 0.300365 1.5796e-07 Final line search alpha, max atom move = 1 1.5796e-07 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74802 | 0.74802 | 0.74802 | 0.0 | 82.03 Neigh | 0.025019 | 0.025019 | 0.025019 | 0.0 | 2.74 Comm | 0.027964 | 0.027964 | 0.027964 | 0.0 | 3.07 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.15 Other | | 0.1093 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096940 -390.30555 -390.30555 -135.50217 -39.055984 -97.483621 -269.96691 -390.30555 0 1097000 -390.30715 -390.30715 17.012041 43.627536 1.5672446 5.8413425 -390.30715 0 1097100 -390.30722 -390.30722 3.6475499 6.7440268 1.3956733 2.8029495 -390.30722 0 1097200 -390.30726 -390.30726 -5.3279844 -8.9766038 -2.3259415 -4.6814079 -390.30726 0 1097300 -390.30726 -390.30726 1.6681948 7.9311231 -4.8685905 1.9420518 -390.30726 0 1097400 -390.30727 -390.30727 0.73653478 0.76361367 0.84944403 0.59654664 -390.30727 0 1097500 -390.30727 -390.30727 -0.075002881 -0.1918375 0.029419804 -0.062590952 -390.30727 0 1097600 -390.30727 -390.30727 -1.1148855 -0.35889672 -1.8945298 -1.0912299 -390.30727 0 1097700 -390.30727 -390.30727 0.041986995 0.058133616 -0.018433334 0.086260703 -390.30727 0 1097800 -390.30727 -390.30727 0.25666902 0.19100099 0.19010712 0.38889896 -390.30727 0 1097900 -390.30727 -390.30727 -0.019534168 -0.027260512 -0.039959957 0.0086179649 -390.30727 0 1098000 -390.30727 -390.30727 0.0012210296 0.0016772946 -0.00034645781 0.0023322521 -390.30727 0 1098100 -390.30727 -390.30727 0.0017700495 -0.0029509869 0.0011433636 0.0071177717 -390.30727 0 1098200 -390.30727 -390.30727 0.0079623917 0.015677579 6.9165746e-05 0.0081404306 -390.30727 0 1098300 -390.30727 -390.30727 0.0013268366 -0.00046977848 0.0027582473 0.001692041 -390.30727 0 1098400 -390.30727 -390.30727 0.0056363019 0.0054931937 0.0075891189 0.003826593 -390.30727 0 1098500 -390.30727 -390.30727 0.00028338284 -0.0010228629 -0.00011471384 0.0019877253 -390.30727 0 1098600 -390.30727 -390.30727 0.00037302502 0.0014208408 0.00020426696 -0.00050603268 -390.30727 0 1098700 -390.30727 -390.30727 -6.0248408e-06 -0.0011889845 0.00066486575 0.0005060442 -390.30727 0 1098755 -390.30727 -390.30727 0.00011801055 -0.00036777959 0.00062539261 9.641863e-05 -390.30727 0 Loop time of 1.55763 on 1 procs for 1815 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.305549923 -390.307269506 -390.307269506 Force two-norm initial, final = 0.37043 9.21068e-07 Force max component initial, final = 0.326112 7.55276e-07 Final line search alpha, max atom move = 1 7.55276e-07 Iterations, force evaluations = 1815 3630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3134 | 1.3134 | 1.3134 | 0.0 | 84.32 Neigh | 0.013813 | 0.013813 | 0.013813 | 0.0 | 0.89 Comm | 0.068739 | 0.068739 | 0.068739 | 0.0 | 4.41 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.02 Modify | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.12 Other | | 0.1595 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098755 -390.32451 -390.32451 -133.18146 -22.70659 -90.167543 -286.67025 -390.32451 0 1098800 -390.32638 -390.32638 -24.133892 -23.667889 -32.877172 -15.856616 -390.32638 0 1098900 -390.3265 -390.3265 20.291455 -5.0685125 59.873424 6.0694527 -390.3265 0 1099000 -390.32653 -390.32653 -0.034564428 -9.0470295 12.411828 -3.468492 -390.32653 0 1099100 -390.32654 -390.32654 -1.5383308 -0.70497665 -3.0630888 -0.84692689 -390.32654 0 1099200 -390.32654 -390.32654 0.34193639 -0.55057884 1.7054111 -0.1290231 -390.32654 0 1099300 -390.32654 -390.32654 -2.340613 -2.6315859 -2.9105024 -1.4797507 -390.32654 0 1099400 -390.32654 -390.32654 0.023195853 0.1279728 0.11278237 -0.17116761 -390.32654 0 1099500 -390.32654 -390.32654 0.0034418938 -0.026847369 -0.0045841607 0.041757211 -390.32654 0 1099600 -390.32654 -390.32654 0.13102259 -0.018010326 0.20053652 0.21054158 -390.32654 0 1099700 -390.32654 -390.32654 -0.059501621 -0.030488272 -0.067985553 -0.080031038 -390.32654 0 1099800 -390.32654 -390.32654 -0.002162158 -0.002809264 -0.00021266154 -0.0034645485 -390.32654 0 1099900 -390.32654 -390.32654 4.8460146e-05 -8.391928e-05 0.00022194925 7.3504653e-06 -390.32654 0 1100000 -390.32654 -390.32654 -3.2151983e-05 -4.9984175e-05 -2.9699737e-05 -1.6772036e-05 -390.32654 0 1100100 -390.32654 -390.32654 6.2474102e-06 -3.4667134e-06 -1.8996037e-05 4.1204981e-05 -390.32654 0 1100152 -390.32654 -390.32654 2.6757006e-05 5.4958526e-05 6.7081002e-05 -4.1768511e-05 -390.32654 0 Loop time of 0.909363 on 1 procs for 1397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324512575 -390.326542195 -390.326542195 Force two-norm initial, final = 0.387627 1.18124e-07 Force max component initial, final = 0.346191 8.09889e-08 Final line search alpha, max atom move = 1 8.09889e-08 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76714 | 0.76714 | 0.76714 | 0.0 | 84.36 Neigh | 0.011671 | 0.011671 | 0.011671 | 0.0 | 1.28 Comm | 0.030315 | 0.030315 | 0.030315 | 0.0 | 3.33 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.03 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.15 Other | | 0.0986 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 36 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100152 -390.34561 -390.34561 -150.92762 -19.583504 -76.75331 -356.44604 -390.34561 0 1100200 -390.34788 -390.34788 0.075547463 -4.5446258 12.097029 -7.3257605 -390.34788 0 1100300 -390.348 -390.348 1.6288962 -4.6685668 11.894265 -2.3390095 -390.348 0 1100400 -390.34804 -390.34804 -4.3279248 -2.0373401 -14.061446 3.1150114 -390.34804 0 1100500 -390.34808 -390.34808 -2.7219835 -1.8756812 -4.7281284 -1.5621408 -390.34808 0 1100600 -390.34809 -390.34809 1.0264167 0.88091989 1.471324 0.72700626 -390.34809 0 1100700 -390.34809 -390.34809 0.21186054 -0.73443987 1.8987177 -0.52869624 -390.34809 0 1100800 -390.34809 -390.34809 0.62989468 0.49767549 0.98513028 0.40687828 -390.34809 0 1100900 -390.34809 -390.34809 -0.078153 0.062422285 -0.10919777 -0.18768351 -390.34809 0 1100998 -390.34809 -390.34809 0.0085141199 0.0087155023 0.010757484 0.006069373 -390.34809 0 Loop time of 0.557556 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345608347 -390.348086892 -390.348086892 Force two-norm initial, final = 0.464105 3.15485e-05 Force max component initial, final = 0.430336 1.29838e-05 Final line search alpha, max atom move = 1 1.29838e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.447 | 0.447 | 0.447 | 0.0 | 80.17 Neigh | 0.03357 | 0.03357 | 0.03357 | 0.0 | 6.02 Comm | 0.02033 | 0.02033 | 0.02033 | 0.0 | 3.65 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.13 Other | | 0.05576 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100998 -390.36916 -390.36916 -283.95148 -89.233155 -68.600715 -694.02058 -390.36916 0 1101000 -390.3696 -390.3696 -108.75341 -70.987683 -170.41238 -84.860152 -390.3696 0 1101100 -390.37512 -390.37512 -2.1587232 -14.949234 20.873022 -12.399957 -390.37512 0 1101200 -390.37537 -390.37537 6.1597722 7.2854847 6.5798261 4.6140057 -390.37537 0 1101300 -390.37541 -390.37541 3.1030052 2.9067281 2.2915033 4.1107842 -390.37541 0 1101400 -390.37541 -390.37541 0.34446299 0.33353769 0.36059227 0.33925901 -390.37541 0 1101500 -390.37541 -390.37541 -0.21423796 -0.39999672 0.42124429 -0.66396146 -390.37541 0 1101600 -390.37541 -390.37541 4.2820769 3.8476348 6.5713689 2.4272269 -390.37541 0 1101700 -390.37541 -390.37541 -0.17826112 -0.34285071 -0.023517843 -0.16841482 -390.37541 0 1101800 -390.37541 -390.37541 -0.46999376 -0.59295379 -0.23159947 -0.58542803 -390.37541 0 1101900 -390.37541 -390.37541 0.019447412 -0.035224979 -0.038034986 0.1316022 -390.37541 0 1102000 -390.37541 -390.37541 -0.0099968242 -0.056323085 0.036631009 -0.010298397 -390.37541 0 1102100 -390.37541 -390.37541 -0.044367281 -0.026464168 -0.044556972 -0.062080703 -390.37541 0 1102126 -390.37541 -390.37541 0.0010636039 -0.0070386182 0.011816072 -0.0015866415 -390.37541 0 Loop time of 0.889146 on 1 procs for 1128 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369161399 -390.375410964 -390.375410964 Force two-norm initial, final = 0.868803 2.29517e-05 Force max component initial, final = 0.837637 1.42517e-05 Final line search alpha, max atom move = 1 1.42517e-05 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.675 | 0.675 | 0.675 | 0.0 | 75.92 Neigh | 0.062242 | 0.062242 | 0.062242 | 0.0 | 7.00 Comm | 0.054129 | 0.054129 | 0.054129 | 0.0 | 6.09 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.13 Other | | 0.0964 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 182 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102126 -390.40514 -390.40514 -392.31156 -245.92574 -150.79017 -780.21878 -390.40514 0 1102200 -390.41286 -390.41286 -18.361868 -31.089076 15.721795 -39.718323 -390.41286 0 1102300 -390.41323 -390.41323 -1.3283442 1.6745118 -10.001053 4.341509 -390.41323 0 1102400 -390.41327 -390.41327 0.049067377 -0.26505925 0.5932082 -0.18094681 -390.41327 0 1102500 -390.41327 -390.41327 1.7249816 2.4227412 0.8929574 1.8592463 -390.41327 0 1102600 -390.41327 -390.41327 1.0574012 1.2860959 0.76538338 1.1207245 -390.41327 0 1102700 -390.41327 -390.41327 0.88068359 1.0252979 0.41430471 1.2024481 -390.41327 0 1102800 -390.41327 -390.41327 0.0025214593 0.016070153 -0.022590904 0.014085129 -390.41327 0 1102900 -390.41327 -390.41327 -0.019861656 -0.03014474 -0.057957999 0.028517771 -390.41327 0 1103000 -390.41327 -390.41327 0.0012187169 -0.0028359912 0.0054083875 0.0010837546 -390.41327 0 1103100 -390.41327 -390.41327 0.005525861 0.0070908814 0.0057401171 0.0037465845 -390.41327 0 1103158 -390.41327 -390.41327 0.00055943598 0.0031870585 -0.0015678133 5.9062731e-05 -390.41327 0 Loop time of 0.715394 on 1 procs for 1032 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405142945 -390.413270711 -390.413270711 Force two-norm initial, final = 1.02784 4.79179e-06 Force max component initial, final = 0.94113 3.84138e-06 Final line search alpha, max atom move = 1 3.84138e-06 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56321 | 0.56321 | 0.56321 | 0.0 | 78.73 Neigh | 0.054465 | 0.054465 | 0.054465 | 0.0 | 7.61 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 3.57 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.13 Other | | 0.07104 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103158 -390.4548 -390.4548 -379.77307 -220.80722 -132.98014 -785.53186 -390.4548 0 1103200 -390.46279 -390.46279 19.866549 17.41529 14.488893 27.695464 -390.46279 0 1103300 -390.46345 -390.46345 27.71628 12.284119 75.019984 -4.1552643 -390.46345 0 1103400 -390.46355 -390.46355 0.033280304 -0.24634302 0.19013599 0.15604795 -390.46355 0 1103500 -390.46355 -390.46355 0.80480935 0.6750565 0.15252304 1.5868485 -390.46355 0 1103600 -390.46355 -390.46355 0.13681415 0.47859099 0.79129205 -0.85944059 -390.46355 0 1103700 -390.46355 -390.46355 -0.0076378929 -0.10833639 0.19110408 -0.10568137 -390.46355 0 1103800 -390.46355 -390.46355 0.29115321 0.43186215 0.41743229 0.024165202 -390.46355 0 1103900 -390.46355 -390.46355 0.034773043 0.062937295 0.041023529 0.00035830427 -390.46355 0 1104000 -390.46355 -390.46355 -0.01676608 0.049324709 -0.012661396 -0.086961554 -390.46355 0 1104100 -390.46355 -390.46355 0.025200135 0.032382399 0.016314564 0.02690344 -390.46355 0 1104200 -390.46355 -390.46355 0.0002229921 0.00058783918 -4.2452077e-05 0.0001235892 -390.46355 0 1104268 -390.46355 -390.46355 2.244699e-06 -5.071509e-06 2.7369755e-06 9.0686304e-06 -390.46355 0 Loop time of 0.727313 on 1 procs for 1110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454801153 -390.463551117 -390.463551117 Force two-norm initial, final = 1.02445 5.71893e-08 Force max component initial, final = 0.94693 1.28294e-08 Final line search alpha, max atom move = 1 1.28294e-08 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58807 | 0.58807 | 0.58807 | 0.0 | 80.86 Neigh | 0.040164 | 0.040164 | 0.040164 | 0.0 | 5.52 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 3.48 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.13 Other | | 0.07261 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104268 -390.51247 -390.51247 -343.35565 -181.27542 -101.886 -746.90554 -390.51247 0 1104300 -390.51987 -390.51987 -43.833012 -141.40861 53.887424 -43.977855 -390.51987 0 1104400 -390.5203 -390.5203 -33.94906 -33.155036 -40.232706 -28.459438 -390.5203 0 1104500 -390.52032 -390.52032 0.15541745 -0.27838213 0.90599705 -0.16136256 -390.52032 0 1104600 -390.52032 -390.52032 -0.052434769 0.033647049 -0.063191589 -0.12775977 -390.52032 0 1104700 -390.52032 -390.52032 1.7399818 2.3459463 2.3123761 0.56162291 -390.52032 0 1104800 -390.52032 -390.52032 0.15393755 0.23993541 0.039461957 0.18241529 -390.52032 0 1104900 -390.52032 -390.52032 -0.0704898 -0.049276166 -0.022717696 -0.13947554 -390.52032 0 1105000 -390.52032 -390.52032 0.0018679491 0.0029110062 -0.0062259987 0.0089188397 -390.52032 0 1105100 -390.52032 -390.52032 -0.038812866 -0.034853759 -0.021737302 -0.059847535 -390.52032 0 1105121 -390.52032 -390.52032 0.0055253983 -0.02114334 0.024842382 0.012877153 -390.52032 0 Loop time of 0.744746 on 1 procs for 853 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51247369 -390.520322333 -390.520322333 Force two-norm initial, final = 0.963093 4.68655e-05 Force max component initial, final = 0.899779 2.99078e-05 Final line search alpha, max atom move = 1 2.99078e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58197 | 0.58197 | 0.58197 | 0.0 | 78.14 Neigh | 0.069253 | 0.069253 | 0.069253 | 0.0 | 9.30 Comm | 0.033349 | 0.033349 | 0.033349 | 0.0 | 4.48 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.11 Other | | 0.05916 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14514 ave 14514 max 14514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14514 Ave neighs/atom = 125.121 Neighbor list builds = 125 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105121 -390.57005 -390.57005 -295.33391 -156.51078 -67.702141 -661.78882 -390.57005 0 1105200 -390.57603 -390.57603 -24.864991 -13.280905 -9.535921 -51.778148 -390.57603 0 1105300 -390.57612 -390.57612 3.1406736 2.2183764 -0.81482029 8.0184646 -390.57612 0 1105400 -390.57613 -390.57613 0.74307782 0.65959379 0.78060053 0.78903913 -390.57613 0 1105500 -390.57613 -390.57613 0.30951278 -0.39461725 0.26299811 1.0601575 -390.57613 0 1105600 -390.57613 -390.57613 0.14085569 0.2408406 0.14667461 0.035051866 -390.57613 0 1105700 -390.57613 -390.57613 0.063135265 0.052388361 0.090733769 0.046283665 -390.57613 0 1105800 -390.57613 -390.57613 0.0090747727 0.010862721 0.0071958489 0.0091657477 -390.57613 0 1105842 -390.57613 -390.57613 0.00017007047 -2.1222564e-05 0.00011196778 0.00041946619 -390.57613 0 Loop time of 0.649381 on 1 procs for 721 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.570052067 -390.576131313 -390.576131313 Force two-norm initial, final = 0.850461 6.21946e-07 Force max component initial, final = 0.796796 5.05221e-07 Final line search alpha, max atom move = 1 5.05221e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49719 | 0.49719 | 0.49719 | 0.0 | 76.56 Neigh | 0.065143 | 0.065143 | 0.065143 | 0.0 | 10.03 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 2.94 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.11 Other | | 0.06716 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105842 -390.61898 -390.61898 -225.65557 -136.29816 -24.392511 -516.27605 -390.61898 0 1105900 -390.62293 -390.62293 -4.0249683 -2.0979676 -3.369127 -6.6078102 -390.62293 0 1106000 -390.62305 -390.62305 -1.2911001 -0.18477983 -2.2917586 -1.3967618 -390.62305 0 1106100 -390.62306 -390.62306 1.0360963 -1.6022822 0.67707596 4.0334953 -390.62306 0 1106200 -390.62306 -390.62306 -0.033670893 -0.0099182671 -0.026183906 -0.064910505 -390.62306 0 1106300 -390.62306 -390.62306 0.063387885 -0.042136918 0.0037723533 0.22852822 -390.62306 0 1106332 -390.62306 -390.62306 0.027673271 0.023496271 0.033997116 0.025526428 -390.62306 0 Loop time of 0.341461 on 1 procs for 490 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.618980091 -390.623058458 -390.623058458 Force two-norm initial, final = 0.665978 5.86114e-05 Force max component initial, final = 0.621353 4.08945e-05 Final line search alpha, max atom move = 1 4.08945e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25635 | 0.25635 | 0.25635 | 0.0 | 75.07 Neigh | 0.040065 | 0.040065 | 0.040065 | 0.0 | 11.73 Comm | 0.012909 | 0.012909 | 0.012909 | 0.0 | 3.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.13 Other | | 0.03161 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106332 -390.65265 -390.65265 -146.93131 -122.84701 17.192965 -335.13988 -390.65265 0 1106400 -390.65417 -390.65417 4.7933945 3.7838102 3.623734 6.9726392 -390.65417 0 1106500 -390.65423 -390.65423 3.1283652 4.4247447 3.616535 1.3438159 -390.65423 0 1106600 -390.65424 -390.65424 -0.87968362 -1.1643011 -1.3775463 -0.097203379 -390.65424 0 1106700 -390.65424 -390.65424 -1.0091964 -1.2174818 -0.89765053 -0.91245694 -390.65424 0 1106800 -390.65424 -390.65424 -0.00092318895 0.0071618639 -0.012277856 0.0023464254 -390.65424 0 1106900 -390.65424 -390.65424 0.023940178 0.01546565 0.026285222 0.030069661 -390.65424 0 1107000 -390.65424 -390.65424 0.024615514 0.010152752 0.027721304 0.035972487 -390.65424 0 1107100 -390.65424 -390.65424 0.0034583935 0.010832168 0.0038725834 -0.0043295705 -390.65424 0 1107200 -390.65424 -390.65424 0.002147598 0.0003543135 0.0085670016 -0.0024785212 -390.65424 0 1107300 -390.65424 -390.65424 0.00030451232 0.00039937598 0.0011612646 -0.00064710366 -390.65424 0 1107400 -390.65424 -390.65424 -0.0030266813 -0.0020128368 -0.004149391 -0.002917816 -390.65424 0 1107500 -390.65424 -390.65424 -1.2680307e-06 -1.2327675e-06 -7.4678979e-07 -1.8245348e-06 -390.65424 0 1107600 -390.65424 -390.65424 1.2168647e-08 -2.2344521e-08 1.7106363e-08 4.17441e-08 -390.65424 0 1107700 -390.65424 -390.65424 4.2362246e-09 2.9066739e-09 4.9155937e-09 4.8864062e-09 -390.65424 0 1107728 -390.65424 -390.65424 -5.4484724e-09 -7.1276653e-09 -2.6847488e-09 -6.5330032e-09 -390.65424 0 Loop time of 0.947953 on 1 procs for 1396 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.652647957 -390.654236206 -390.654236206 Force two-norm initial, final = 0.444738 1.2157e-11 Force max component initial, final = 0.403199 8.5735e-12 Final line search alpha, max atom move = 1 8.5735e-12 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75829 | 0.75829 | 0.75829 | 0.0 | 79.99 Neigh | 0.057907 | 0.057907 | 0.057907 | 0.0 | 6.11 Comm | 0.032763 | 0.032763 | 0.032763 | 0.0 | 3.46 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.03 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.15 Other | | 0.09732 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107728 -390.66609 -390.66609 -58.237949 -98.566219 54.328994 -130.47662 -390.66609 0 1107800 -390.66631 -390.66631 12.634821 9.4969123 13.123425 15.284126 -390.66631 0 1107900 -390.66631 -390.66631 -2.1582632 -2.7765962 -1.6083829 -2.0898105 -390.66631 0 1108000 -390.66631 -390.66631 0.073169606 0.13234685 0.029731603 0.057430361 -390.66631 0 1108100 -390.66631 -390.66631 -0.056832822 -0.021402751 -0.036524634 -0.11257108 -390.66631 0 1108200 -390.66631 -390.66631 0.0014726036 -0.00082960142 0.00085553881 0.0043918735 -390.66631 0 1108300 -390.66631 -390.66631 0.00083617374 -0.0095071163 0.0027568475 0.00925879 -390.66631 0 1108400 -390.66631 -390.66631 0.0028391842 0.0044226994 0.0014053321 0.002689521 -390.66631 0 1108500 -390.66631 -390.66631 -0.0051765217 -0.0045182899 -0.0053884655 -0.0056228096 -390.66631 0 1108600 -390.66631 -390.66631 0.00062583078 0.0026033926 0.00083480383 -0.0015607041 -390.66631 0 1108631 -390.66631 -390.66631 -0.0001456651 0.00013492503 0.00086970655 -0.0014416269 -390.66631 0 Loop time of 0.600642 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.666089184 -390.666312278 -390.666312278 Force two-norm initial, final = 0.212074 2.10452e-06 Force max component initial, final = 0.15694 1.73416e-06 Final line search alpha, max atom move = 1 1.73416e-06 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50161 | 0.50161 | 0.50161 | 0.0 | 83.51 Neigh | 0.012879 | 0.012879 | 0.012879 | 0.0 | 2.14 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 3.39 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.04 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.14 Other | | 0.06471 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108631 -390.66062 -390.66062 31.014055 -60.637356 87.117631 66.561891 -390.66062 0 1108700 -390.66069 -390.66069 -2.7030153 -3.4417095 -3.4735051 -1.1938313 -390.66069 0 1108800 -390.66069 -390.66069 0.36298592 0.047525892 0.4905267 0.55090518 -390.66069 0 1108900 -390.66069 -390.66069 -0.014974655 -0.018061301 -0.019976613 -0.0068860507 -390.66069 0 1109000 -390.66069 -390.66069 -0.001426691 -0.011567413 0.00036893245 0.006918408 -390.66069 0 1109100 -390.66069 -390.66069 -0.01841509 0.048741989 -0.055713585 -0.048273674 -390.66069 0 1109200 -390.66069 -390.66069 -0.014273503 -0.0081620025 -0.026750058 -0.0079084483 -390.66069 0 1109300 -390.66069 -390.66069 -0.0011920613 -0.0016995983 -0.0010144306 -0.00086215488 -390.66069 0 1109400 -390.66069 -390.66069 -3.8974134e-05 -4.8794719e-05 0.0003330282 -0.00040115588 -390.66069 0 1109500 -390.66069 -390.66069 9.2222716e-05 8.9461871e-05 0.00011018544 7.7020836e-05 -390.66069 0 1109600 -390.66069 -390.66069 2.1633592e-07 3.851337e-07 -4.5063345e-07 7.145075e-07 -390.66069 0 1109700 -390.66069 -390.66069 2.573578e-09 -6.3462882e-09 9.0233101e-09 5.0437121e-09 -390.66069 0 1109733 -390.66069 -390.66069 -2.3877575e-08 -1.3977823e-08 -2.3525649e-08 -3.4129253e-08 -390.66069 0 Loop time of 0.726097 on 1 procs for 1102 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.660617802 -390.660687721 -390.660687721 Force two-norm initial, final = 0.15241 5.6492e-11 Force max component initial, final = 0.10478 4.10472e-11 Final line search alpha, max atom move = 1 4.10472e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60342 | 0.60342 | 0.60342 | 0.0 | 83.10 Neigh | 0.020515 | 0.020515 | 0.020515 | 0.0 | 2.83 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 3.51 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.14 Other | | 0.0754 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109733 -390.6416 -390.6416 97.989988 -16.705669 101.94175 208.73388 -390.6416 0 1109800 -390.64212 -390.64212 -6.9645236 -8.2202115 -3.8849144 -8.7884449 -390.64212 0 1109900 -390.64214 -390.64214 -1.9251432 -1.5892019 0.14906881 -4.3352967 -390.64214 0 1110000 -390.64214 -390.64214 -0.075548089 -0.087548882 -0.039356356 -0.099739029 -390.64214 0 1110100 -390.64214 -390.64214 0.0043304923 0.02029323 0.0040228131 -0.011324566 -390.64214 0 1110200 -390.64214 -390.64214 0.029730915 0.030720946 0.041015133 0.017456667 -390.64214 0 1110291 -390.64214 -390.64214 -0.015293134 -0.023914199 -0.015719987 -0.0062452156 -390.64214 0 Loop time of 0.395995 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.641599632 -390.64214367 -390.64214367 Force two-norm initial, final = 0.288777 5.19631e-05 Force max component initial, final = 0.251062 2.87708e-05 Final line search alpha, max atom move = 1 2.87708e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31411 | 0.31411 | 0.31411 | 0.0 | 79.32 Neigh | 0.026957 | 0.026957 | 0.026957 | 0.0 | 6.81 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 3.56 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.14 Other | | 0.04022 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110291 -390.61547 -390.61547 147.75686 38.225483 104.72076 300.32434 -390.61547 0 1110300 -390.6163 -390.6163 -19.438118 -17.672572 -12.52653 -28.115253 -390.6163 0 1110400 -390.61661 -390.61661 -1.9033528 -3.4762818 -2.0878408 -0.14593582 -390.61661 0 1110500 -390.61663 -390.61663 0.61014727 0.60065719 0.50753087 0.72225375 -390.61663 0 1110600 -390.61663 -390.61663 -1.3265737 -1.5701042 -0.36802648 -2.0415905 -390.61663 0 1110700 -390.61663 -390.61663 -0.035084794 -0.039496482 -0.023568972 -0.042188927 -390.61663 0 1110800 -390.61663 -390.61663 -0.011789058 -0.00087950246 -0.0088198345 -0.025667838 -390.61663 0 1110900 -390.61663 -390.61663 0.01333968 0.0037370656 0.026326491 0.0099554825 -390.61663 0 1110972 -390.61663 -390.61663 0.0037722272 0.0034369944 0.0058553239 0.0020243634 -390.61663 0 Loop time of 0.4809 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.615474453 -390.616627321 -390.616627321 Force two-norm initial, final = 0.397953 1.11781e-05 Force max component initial, final = 0.361266 7.04517e-06 Final line search alpha, max atom move = 1 7.04517e-06 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37099 | 0.37099 | 0.37099 | 0.0 | 77.14 Neigh | 0.044749 | 0.044749 | 0.044749 | 0.0 | 9.31 Comm | 0.017699 | 0.017699 | 0.017699 | 0.0 | 3.68 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.12 Other | | 0.04674 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 132 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110972 -390.58812 -390.58812 180.79343 99.239908 101.15061 341.98977 -390.58812 0 1111000 -390.58934 -390.58934 10.956169 -2.2595679 23.238088 11.889988 -390.58934 0 1111100 -390.58955 -390.58955 -1.7940312 -0.1679343 -2.8011572 -2.4130021 -390.58955 0 1111200 -390.58956 -390.58956 2.1983073 4.1936172 0.34842456 2.0528802 -390.58956 0 1111300 -390.58956 -390.58956 0.97998627 0.75118339 0.077499653 2.1112758 -390.58956 0 1111400 -390.58956 -390.58956 0.016442333 -0.029136799 -0.039199492 0.11766329 -390.58956 0 1111500 -390.58956 -390.58956 -0.0011621627 -0.0025089937 -0.00051870912 -0.00045878519 -390.58956 0 1111600 -390.58956 -390.58956 -3.9523693e-05 -2.7770912e-05 -4.7963033e-05 -4.2837134e-05 -390.58956 0 1111700 -390.58956 -390.58956 4.3739236e-08 3.2096081e-07 -6.2730984e-07 4.3756674e-07 -390.58956 0 1111800 -390.58956 -390.58956 -1.4683039e-08 1.8456612e-08 -1.9001815e-08 -4.3503914e-08 -390.58956 0 1111824 -390.58956 -390.58956 7.7983519e-08 8.8502694e-08 8.8858927e-08 5.6588935e-08 -390.58956 0 Loop time of 0.586184 on 1 procs for 852 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.588122061 -390.589558761 -390.589558761 Force two-norm initial, final = 0.458606 1.65763e-10 Force max component initial, final = 0.411464 1.06951e-10 Final line search alpha, max atom move = 1 1.06951e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46726 | 0.46726 | 0.46726 | 0.0 | 79.71 Neigh | 0.038252 | 0.038252 | 0.038252 | 0.0 | 6.53 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 3.56 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.14 Other | | 0.05882 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 107 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111824 -390.56382 -390.56382 201.89758 169.29988 89.93044 346.46242 -390.56382 0 1111900 -390.5652 -390.5652 8.1976815 25.51443 11.009011 -11.930397 -390.5652 0 1112000 -390.56525 -390.56525 -0.6577734 -0.21384823 -10.246001 8.4865287 -390.56525 0 1112100 -390.56526 -390.56526 -0.5337596 -0.83781822 -0.41057461 -0.35288596 -390.56526 0 1112200 -390.56526 -390.56526 -0.50113577 -0.40477941 -0.2500277 -0.8486002 -390.56526 0 1112300 -390.56526 -390.56526 0.011270397 0.020128125 0.0082986681 0.005384399 -390.56526 0 1112400 -390.56526 -390.56526 -0.00029661138 -0.00091765923 0.0021384891 -0.002110664 -390.56526 0 1112500 -390.56526 -390.56526 -0.0011907557 -0.0013647484 -0.0014591854 -0.0007483334 -390.56526 0 Loop time of 0.486901 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.563819201 -390.56525788 -390.56525788 Force two-norm initial, final = 0.488242 2.80994e-06 Force max component initial, final = 0.416953 1.75681e-06 Final line search alpha, max atom move = 1 1.75681e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37398 | 0.37398 | 0.37398 | 0.0 | 76.81 Neigh | 0.046699 | 0.046699 | 0.046699 | 0.0 | 9.59 Comm | 0.017952 | 0.017952 | 0.017952 | 0.0 | 3.69 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.12 Other | | 0.04756 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112500 -390.54548 -390.54548 228.27492 262.13639 82.438219 340.25015 -390.54548 0 1112600 -390.54688 -390.54688 2.8804424 4.9287326 4.3003455 -0.58775081 -390.54688 0 1112700 -390.54691 -390.54691 -2.6543988 -0.48622382 -5.2661562 -2.2108165 -390.54691 0 1112800 -390.54691 -390.54691 -1.1022062 -0.61713541 -1.565919 -1.1235642 -390.54691 0 1112900 -390.54691 -390.54691 -0.059365239 0.085050027 -0.47365981 0.21051407 -390.54691 0 1113000 -390.54691 -390.54691 0.035289741 -0.092503682 0.16249296 0.035879946 -390.54691 0 1113100 -390.54691 -390.54691 0.0040135999 0.0022265621 -0.020859347 0.030673584 -390.54691 0 1113119 -390.54691 -390.54691 -0.013460817 -0.013386775 -0.013149443 -0.013846232 -390.54691 0 Loop time of 0.452228 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545478587 -390.546913421 -390.546913421 Force two-norm initial, final = 0.535492 2.8265e-05 Force max component initial, final = 0.409569 1.66685e-05 Final line search alpha, max atom move = 1 1.66685e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33941 | 0.33941 | 0.33941 | 0.0 | 75.05 Neigh | 0.051598 | 0.051598 | 0.051598 | 0.0 | 11.41 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 3.80 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.14 Other | | 0.04332 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113119 -390.53574 -390.53574 187.23118 225.78196 59.560537 276.35105 -390.53574 0 1113200 -390.53646 -390.53646 6.0641029 2.2266733 7.8117233 8.1539122 -390.53646 0 1113300 -390.53649 -390.53649 2.7783149 0.74287539 -0.71805732 8.3101266 -390.53649 0 1113400 -390.53649 -390.53649 0.68469927 0.89004857 -0.98046267 2.1445119 -390.53649 0 1113500 -390.53649 -390.53649 -0.16843429 -0.10817995 -0.16867494 -0.22844797 -390.53649 0 1113600 -390.53649 -390.53649 -0.129959 -0.17367269 -0.1288943 -0.087310001 -390.53649 0 1113700 -390.53649 -390.53649 -0.0075384055 -0.060928197 0.0014050367 0.036907944 -390.53649 0 1113800 -390.53649 -390.53649 -0.001435974 0.0014721681 -0.0017197835 -0.0040603066 -390.53649 0 1113900 -390.53649 -390.53649 3.9328355e-07 -4.0070501e-06 5.3718834e-06 -1.8498267e-07 -390.53649 0 1113923 -390.53649 -390.53649 -6.6870977e-05 -5.0245893e-05 -7.4901369e-05 -7.546567e-05 -390.53649 0 Loop time of 0.529211 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535743735 -390.536494306 -390.536494306 Force two-norm initial, final = 0.441345 1.41716e-07 Force max component initial, final = 0.332769 9.08753e-08 Final line search alpha, max atom move = 1 9.08753e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42987 | 0.42987 | 0.42987 | 0.0 | 81.23 Neigh | 0.025696 | 0.025696 | 0.025696 | 0.0 | 4.86 Comm | 0.01833 | 0.01833 | 0.01833 | 0.0 | 3.46 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.14 Other | | 0.05441 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113923 -390.52719 -390.52719 64.526161 -1.2492186 21.978923 172.84878 -390.52719 0 1114000 -390.5274 -390.5274 7.6636418 7.9213728 5.5525591 9.5169934 -390.5274 0 1114100 -390.52742 -390.52742 -3.7367663 -5.8715012 3.8895483 -9.2283459 -390.52742 0 1114200 -390.52742 -390.52742 -0.068801417 -0.17148601 -0.13254138 0.097623138 -390.52742 0 1114300 -390.52742 -390.52742 -0.042227883 -0.090864055 -0.082303277 0.046483684 -390.52742 0 1114400 -390.52742 -390.52742 -0.016096343 -0.02072119 -0.009656758 -0.01791108 -390.52742 0 1114500 -390.52742 -390.52742 -0.022820919 -0.0056282013 -0.022704278 -0.040130278 -390.52742 0 1114600 -390.52742 -390.52742 -0.010898267 -0.014291277 -0.0034829125 -0.014920611 -390.52742 0 1114700 -390.52742 -390.52742 -0.00074459413 -0.00038253126 0.0035438825 -0.0053951337 -390.52742 0 1114800 -390.52742 -390.52742 0.0013374791 0.00072151473 0.0017303374 0.0015605852 -390.52742 0 1114900 -390.52742 -390.52742 0.00012131466 0.00040118179 3.3116976e-05 -7.035477e-05 -390.52742 0 1115000 -390.52742 -390.52742 -3.1688046e-05 -8.6635149e-06 -4.3568679e-05 -4.2831944e-05 -390.52742 0 1115018 -390.52742 -390.52742 -1.2540989e-07 -1.4387431e-08 -1.7046709e-07 -1.9137516e-07 -390.52742 0 Loop time of 0.766608 on 1 procs for 1095 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527193557 -390.527417225 -390.527417225 Force two-norm initial, final = 0.212062 1.91562e-09 Force max component initial, final = 0.20819 4.21917e-10 Final line search alpha, max atom move = 1 4.21917e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62038 | 0.62038 | 0.62038 | 0.0 | 80.92 Neigh | 0.033827 | 0.033827 | 0.033827 | 0.0 | 4.41 Comm | 0.026335 | 0.026335 | 0.026335 | 0.0 | 3.44 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.14 Other | | 0.08483 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115018 -390.5177 -390.5177 48.842627 3.7670822 10.563266 132.19753 -390.5177 0 1115100 -390.51778 -390.51778 -0.65978579 -0.99271708 1.9432704 -2.9299107 -390.51778 0 1115200 -390.51778 -390.51778 1.6529348 1.5387626 2.2539867 1.1660552 -390.51778 0 1115300 -390.51779 -390.51779 -0.15165462 -0.1227651 0.057789703 -0.38998846 -390.51779 0 1115400 -390.51779 -390.51779 0.0032624041 -0.036130329 0.040144704 0.0057728372 -390.51779 0 1115407 -390.51779 -390.51779 0.045725879 0.058034082 0.03151587 0.047627686 -390.51779 0 Loop time of 0.294187 on 1 procs for 389 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517698995 -390.517785208 -390.517785208 Force two-norm initial, final = 0.160573 0.000100297 Force max component initial, final = 0.159242 6.99144e-05 Final line search alpha, max atom move = 1 6.99144e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21151 | 0.21151 | 0.21151 | 0.0 | 71.90 Neigh | 0.043417 | 0.043417 | 0.043417 | 0.0 | 14.76 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 3.81 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.12 Other | | 0.02764 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115407 -390.50753 -390.50753 41.180079 11.387918 4.6368008 107.51552 -390.50753 0 1115500 -390.50758 -390.50758 1.7109795 1.1432072 3.7063199 0.28341147 -390.50758 0 1115600 -390.50759 -390.50759 -0.84006955 -0.63588359 -1.5009804 -0.3833447 -390.50759 0 1115700 -390.50759 -390.50759 -1.8356563 -3.5139542 -1.4390729 -0.55394165 -390.50759 0 1115800 -390.50759 -390.50759 -0.44543908 -0.5967112 -0.18776128 -0.55184474 -390.50759 0 1115900 -390.50759 -390.50759 0.031911493 0.10454729 0.023453764 -0.032266573 -390.50759 0 1116000 -390.50759 -390.50759 -0.00013336074 0.0040303296 -0.0098290499 0.0053986381 -390.50759 0 1116100 -390.50759 -390.50759 -0.0022028455 0.0019441583 -0.0046915692 -0.0038611255 -390.50759 0 1116200 -390.50759 -390.50759 -0.00011343572 -0.0003358216 -0.00054342647 0.0005389409 -390.50759 0 1116300 -390.50759 -390.50759 1.1565483e-05 9.1377484e-06 2.589699e-05 -3.3828988e-07 -390.50759 0 1116400 -390.50759 -390.50759 -1.8883328e-06 -7.8620581e-07 -6.0558451e-06 1.1770525e-06 -390.50759 0 1116500 -390.50759 -390.50759 5.1509101e-09 -1.4848118e-08 -1.558903e-08 4.5889878e-08 -390.50759 0 1116600 -390.50759 -390.50759 -1.5205717e-09 -6.9802815e-10 -3.5226678e-09 -3.4101927e-10 -390.50759 0 1116621 -390.50759 -390.50759 8.6882793e-10 8.0891571e-10 2.0698571e-09 -2.7228898e-10 -390.50759 0 Loop time of 0.780475 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507529181 -390.507592993 -390.507592993 Force two-norm initial, final = 0.131341 3.48833e-12 Force max component initial, final = 0.129518 2.49375e-12 Final line search alpha, max atom move = 1 2.49375e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63221 | 0.63221 | 0.63221 | 0.0 | 81.00 Neigh | 0.039366 | 0.039366 | 0.039366 | 0.0 | 5.04 Comm | 0.027573 | 0.027573 | 0.027573 | 0.0 | 3.53 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.15 Other | | 0.0799 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116621 -390.50029 -390.50029 -105.47703 -286.3132 -30.619564 0.50168285 -390.50029 0 1116700 -390.50062 -390.50062 0.16084241 0.33034738 0.00086235944 0.1513175 -390.50062 0 1116800 -390.50062 -390.50062 -0.20452856 -0.23231274 -0.20562955 -0.17564337 -390.50062 0 1116900 -390.50062 -390.50062 -0.007742846 -0.0084578856 0.0098263723 -0.024597025 -390.50062 0 1117000 -390.50062 -390.50062 -0.016844208 -0.032228729 -0.0077921235 -0.010511772 -390.50062 0 1117024 -390.50062 -390.50062 -0.0088466181 -0.0030305934 0.0044268536 -0.027936114 -390.50062 0 Loop time of 0.293885 on 1 procs for 403 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500294993 -390.500622315 -390.500622315 Force two-norm initial, final = 0.350851 3.53728e-05 Force max component initial, final = 0.344932 3.36436e-05 Final line search alpha, max atom move = 1 3.36436e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25253 | 0.25253 | 0.25253 | 0.0 | 85.93 Neigh | 0.0050642 | 0.0050642 | 0.0050642 | 0.0 | 1.72 Comm | 0.0086246 | 0.0086246 | 0.0086246 | 0.0 | 2.93 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.12 Other | | 0.02726 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117024 -390.50078 -390.50078 -91.266242 -227.63881 -36.114307 -10.045611 -390.50078 0 1117100 -390.50116 -390.50116 -4.6529998 -6.875908 0.9168984 -7.9999897 -390.50116 0 1117200 -390.50116 -390.50116 -0.29185181 -0.19965807 -0.27862548 -0.39727187 -390.50116 0 1117300 -390.50116 -390.50116 0.04581758 0.073171847 0.073826988 -0.0095460945 -390.50116 0 1117400 -390.50116 -390.50116 0.013710875 0.014033049 0.017080987 0.01001859 -390.50116 0 1117500 -390.50116 -390.50116 -0.01130753 -0.020488725 -0.0071059647 -0.006327901 -390.50116 0 1117600 -390.50116 -390.50116 -0.0025132625 -0.003628255 -0.0024811007 -0.0014304319 -390.50116 0 1117700 -390.50116 -390.50116 -0.0092351461 -0.01324421 -0.0081682969 -0.0062929315 -390.50116 0 1117726 -390.50116 -390.50116 -0.0020130293 -0.003370503 -0.0029628909 0.00029430602 -390.50116 0 Loop time of 0.491723 on 1 procs for 702 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500779639 -390.50115798 -390.50115798 Force two-norm initial, final = 0.285042 7.68148e-06 Force max component initial, final = 0.274197 4.06075e-06 Final line search alpha, max atom move = 1 4.06075e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40024 | 0.40024 | 0.40024 | 0.0 | 81.40 Neigh | 0.013768 | 0.013768 | 0.013768 | 0.0 | 2.80 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 3.21 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.14 Other | | 0.06113 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117726 -390.50654 -390.50654 -60.202918 -147.30957 -37.225138 3.9259492 -390.50654 0 1117800 -390.50693 -390.50693 0.19965903 -0.25395585 0.47914964 0.37378331 -390.50693 0 1117900 -390.50693 -390.50693 0.09688982 0.02130194 0.11200794 0.15735958 -390.50693 0 1118000 -390.50693 -390.50693 0.072929912 0.050011493 0.081784134 0.08699411 -390.50693 0 1118073 -390.50693 -390.50693 0.0014416742 0.0005325019 -0.0014733576 0.0052658784 -390.50693 0 Loop time of 0.206985 on 1 procs for 347 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506536168 -390.506933308 -390.506933308 Force two-norm initial, final = 0.194836 8.94428e-06 Force max component initial, final = 0.177413 6.34069e-06 Final line search alpha, max atom move = 1 6.34069e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1706 | 0.1706 | 0.1706 | 0.0 | 82.42 Neigh | 0.0079112 | 0.0079112 | 0.0079112 | 0.0 | 3.82 Comm | 0.0072994 | 0.0072994 | 0.0072994 | 0.0 | 3.53 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.15 Other | | 0.02083 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118073 -390.51521 -390.51521 -17.045456 -68.823431 -33.148049 50.835112 -390.51521 0 1118100 -390.5155 -390.5155 2.8183825 9.9084074 -4.4504901 2.9972301 -390.5155 0 1118200 -390.5155 -390.5155 -0.49899511 -0.54127916 -1.1008333 0.14512711 -390.5155 0 1118300 -390.5155 -390.5155 -0.12300784 -0.003247838 -0.20755672 -0.15821896 -390.5155 0 1118400 -390.5155 -390.5155 -0.013196116 -0.011621689 -0.02244816 -0.0055184997 -390.5155 0 1118500 -390.5155 -390.5155 0.0010850214 0.0020655869 0.0032103724 -0.0020208951 -390.5155 0 1118600 -390.5155 -390.5155 0.00072625978 0.000653821 0.00030298116 0.0012219772 -390.5155 0 1118700 -390.5155 -390.5155 0.0013628977 0.0023963332 0.0028597949 -0.001167435 -390.5155 0 1118800 -390.5155 -390.5155 -3.2032503e-05 0.00026216793 -0.00012399367 -0.00023427177 -390.5155 0 Loop time of 0.442371 on 1 procs for 727 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51521364 -390.515504449 -390.515504449 Force two-norm initial, final = 0.126061 4.50668e-07 Force max component initial, final = 0.0828812 3.15745e-07 Final line search alpha, max atom move = 1 3.15745e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37601 | 0.37601 | 0.37601 | 0.0 | 85.00 Neigh | 0.0043738 | 0.0043738 | 0.0043738 | 0.0 | 0.99 Comm | 0.014691 | 0.014691 | 0.014691 | 0.0 | 3.32 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.14 Other | | 0.04658 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118800 -390.52416 -390.52416 36.646898 -2.3507969 -20.683554 132.97505 -390.52416 0 1118900 -390.52438 -390.52438 -4.6516712 -8.4432608 -2.7119196 -2.7998333 -390.52438 0 1119000 -390.52438 -390.52438 -0.96427644 -2.4951056 -0.45880367 0.061080012 -390.52438 0 1119100 -390.52438 -390.52438 -0.13030307 -0.11592264 -0.35590272 0.080916161 -390.52438 0 1119200 -390.52438 -390.52438 -0.051721481 -0.031948976 -0.081930811 -0.041284654 -390.52438 0 1119300 -390.52438 -390.52438 -0.023487038 -0.028709015 0.23932006 -0.28107216 -390.52438 0 1119400 -390.52438 -390.52438 -0.01504719 -0.021563756 -0.01749358 -0.0060842328 -390.52438 0 1119500 -390.52438 -390.52438 -0.0051334829 -0.011275658 -0.011372399 0.0072476089 -390.52438 0 1119555 -390.52438 -390.52438 0.0013012651 -0.005658144 0.015075958 -0.0055140185 -390.52438 0 Loop time of 0.532119 on 1 procs for 755 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524162757 -390.524382347 -390.524382347 Force two-norm initial, final = 0.1686 2.05955e-05 Force max component initial, final = 0.160132 1.8158e-05 Final line search alpha, max atom move = 1 1.8158e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42722 | 0.42722 | 0.42722 | 0.0 | 80.29 Neigh | 0.030872 | 0.030872 | 0.030872 | 0.0 | 5.80 Comm | 0.018268 | 0.018268 | 0.018268 | 0.0 | 3.43 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.14 Other | | 0.0549 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119555 -390.53109 -390.53109 90.250966 58.908105 -9.3816442 221.22644 -390.53109 0 1119600 -390.53132 -390.53132 -38.909602 -16.159864 -50.500148 -50.068793 -390.53132 0 1119700 -390.53136 -390.53136 5.6663047 5.8878275 9.3142519 1.7968348 -390.53136 0 1119800 -390.53138 -390.53138 -0.29028782 -1.4059351 0.65223252 -0.11716085 -390.53138 0 1119900 -390.53138 -390.53138 1.7198234 0.95153662 2.6208667 1.587067 -390.53138 0 1120000 -390.53138 -390.53138 0.030328576 0.014546675 0.069000079 0.0074389719 -390.53138 0 1120100 -390.53138 -390.53138 -0.076616758 -0.0086403188 -0.10559255 -0.11561741 -390.53138 0 1120200 -390.53138 -390.53138 -0.033914858 -0.043651226 -0.055956808 -0.0021365407 -390.53138 0 1120280 -390.53138 -390.53138 -0.010718797 0.0027739262 -0.024268714 -0.010661602 -390.53138 0 Loop time of 0.488331 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531089637 -390.531376328 -390.531376328 Force two-norm initial, final = 0.27773 3.23261e-05 Force max component initial, final = 0.266422 2.92351e-05 Final line search alpha, max atom move = 1 2.92351e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38796 | 0.38796 | 0.38796 | 0.0 | 79.45 Neigh | 0.03186 | 0.03186 | 0.03186 | 0.0 | 6.52 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 3.63 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.14 Other | | 0.04996 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 92 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120280 -390.53118 -390.53118 0.56862895 19.53428 -18.636878 0.80848508 -390.53118 0 1120300 -390.53118 -390.53118 -0.0059405053 -0.060543332 0.10260283 -0.059881014 -390.53118 0 1120400 -390.53118 -390.53118 -0.00052292651 0.0016518147 -0.0013020858 -0.0019185085 -390.53118 0 1120500 -390.53118 -390.53118 -0.0021394783 -0.0034941252 -0.0020739981 -0.00085031144 -390.53118 0 1120600 -390.53118 -390.53118 -0.00060217177 -0.00071708622 -0.0012361418 0.00014671269 -390.53118 0 1120700 -390.53118 -390.53118 -6.8086571e-05 7.3822453e-05 -0.00018065663 -9.7425541e-05 -390.53118 0 1120800 -390.53118 -390.53118 -8.6424078e-07 1.4455115e-06 -2.703501e-06 -1.3347329e-06 -390.53118 0 1120900 -390.53118 -390.53118 6.6978368e-09 8.7320161e-08 -1.0111968e-09 -6.6215454e-08 -390.53118 0 1120970 -390.53118 -390.53118 -1.5732236e-10 4.7190228e-10 -3.4408391e-09 2.4969697e-09 -390.53118 0 Loop time of 0.447252 on 1 procs for 690 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531177682 -390.531178287 -390.531178287 Force two-norm initial, final = 0.032534 9.18186e-12 Force max component initial, final = 0.0235287 4.14454e-12 Final line search alpha, max atom move = 1 4.14454e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38063 | 0.38063 | 0.38063 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 3.39 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.14 Other | | 0.0507 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120970 -390.52107 -390.52107 -67.937844 -16.233314 -23.172405 -164.40781 -390.52107 0 1121000 -390.52126 -390.52126 -45.8011 -36.800733 -56.144708 -44.457858 -390.52126 0 1121100 -390.52131 -390.52131 1.4739087 0.59547519 2.3880568 1.4381943 -390.52131 0 1121200 -390.52131 -390.52131 -0.76828503 0.22399146 -1.9323626 -0.59648396 -390.52131 0 1121300 -390.52131 -390.52131 -0.053869378 -0.059512909 -0.35239084 0.25029561 -390.52131 0 1121400 -390.52131 -390.52131 0.050211348 0.016197332 0.00038794921 0.13404876 -390.52131 0 1121500 -390.52131 -390.52131 0.0626914 -0.048761089 0.24661608 -0.009780793 -390.52131 0 1121600 -390.52131 -390.52131 -0.010697978 -0.0042301269 0.0042597238 -0.03212353 -390.52131 0 1121700 -390.52131 -390.52131 0.00022503876 -0.001658638 0.0013886977 0.0009450565 -390.52131 0 1121800 -390.52131 -390.52131 0.00023688382 0.00026647161 0.00017843652 0.00026574332 -390.52131 0 1121900 -390.52131 -390.52131 4.3322598e-05 0.00025476169 5.8137007e-05 -0.0001829309 -390.52131 0 1121941 -390.52131 -390.52131 -5.6119483e-05 -7.8967119e-05 -8.3418401e-05 -5.9729296e-06 -390.52131 0 Loop time of 0.626171 on 1 procs for 971 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521066922 -390.521313985 -390.521313985 Force two-norm initial, final = 0.204262 1.48326e-07 Force max component initial, final = 0.198027 1.00457e-07 Final line search alpha, max atom move = 1 1.00457e-07 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51277 | 0.51277 | 0.51277 | 0.0 | 81.89 Neigh | 0.022763 | 0.022763 | 0.022763 | 0.0 | 3.64 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 3.56 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.14 Other | | 0.06728 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121941 -390.50166 -390.50166 10.436736 34.311964 -1.0903348 -1.9114218 -390.50166 0 1122000 -390.50229 -390.50229 -0.4489485 2.3884495 -2.6394709 -1.0958241 -390.50229 0 1122100 -390.50229 -390.50229 -0.50156625 -0.67666382 -0.040011817 -0.78802311 -390.50229 0 1122200 -390.50229 -390.50229 -0.11040313 -0.16866286 -0.13351088 -0.029035647 -390.50229 0 1122300 -390.50229 -390.50229 -0.11473928 -0.12758421 -0.14026498 -0.076368637 -390.50229 0 1122400 -390.50229 -390.50229 -0.0013353315 -0.0017204824 -0.0057176392 0.003432127 -390.50229 0 1122500 -390.50229 -390.50229 -0.0020154084 0.0026382091 -0.0069940503 -0.001690384 -390.50229 0 1122600 -390.50229 -390.50229 -5.4858381e-05 3.545971e-05 -0.00020154753 1.5126767e-06 -390.50229 0 1122700 -390.50229 -390.50229 -6.9434932e-07 1.6322088e-06 -4.0121265e-06 2.9686982e-07 -390.50229 0 1122759 -390.50229 -390.50229 1.4666012e-07 1.4639017e-06 1.6017323e-06 -2.6256536e-06 -390.50229 0 Loop time of 0.512394 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501655712 -390.502291637 -390.502291637 Force two-norm initial, final = 0.097272 4.34084e-09 Force max component initial, final = 0.0413223 3.16219e-09 Final line search alpha, max atom move = 1 3.16219e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42352 | 0.42352 | 0.42352 | 0.0 | 82.66 Neigh | 0.014496 | 0.014496 | 0.014496 | 0.0 | 2.83 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 3.49 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.17 Other | | 0.0555 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122759 -390.47234 -390.47234 101.70244 78.304567 26.22483 200.57791 -390.47234 0 1122800 -390.4744 -390.4744 7.4286742 13.540711 -3.1617766 11.907088 -390.4744 0 1122900 -390.47449 -390.47449 -3.4314366 -12.42998 4.3760307 -2.2403608 -390.47449 0 1123000 -390.47449 -390.47449 -0.016979524 -0.4710294 -0.26747156 0.68756239 -390.47449 0 1123100 -390.47449 -390.47449 -1.6996976 -2.2238079 -1.5846541 -1.2906309 -390.47449 0 1123200 -390.47449 -390.47449 -0.082543458 -0.13938859 -0.11177477 0.0035329859 -390.47449 0 1123300 -390.47449 -390.47449 -0.0050254687 0.0080944072 -0.0033263845 -0.019844429 -390.47449 0 1123400 -390.47449 -390.47449 0.031726826 0.011533043 0.07986733 0.003780105 -390.47449 0 1123500 -390.47449 -390.47449 -0.034775691 -0.027990777 -0.091194355 0.014858059 -390.47449 0 1123600 -390.47449 -390.47449 0.00034474184 0.00041805489 0.00062583403 -9.6634017e-06 -390.47449 0 1123700 -390.47449 -390.47449 0.00011873261 9.7706587e-05 0.00010188727 0.00015660399 -390.47449 0 1123800 -390.47449 -390.47449 1.6484101e-06 2.2585982e-06 1.3912266e-06 1.2954055e-06 -390.47449 0 1123900 -390.47449 -390.47449 9.6677628e-09 1.3564442e-08 1.1336761e-08 4.1020854e-09 -390.47449 0 1123920 -390.47449 -390.47449 9.3392833e-09 -5.8609922e-09 1.7564616e-08 1.6314226e-08 -390.47449 0 Loop time of 0.904793 on 1 procs for 1161 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472339891 -390.474488719 -390.474488719 Force two-norm initial, final = 0.299557 3.26053e-11 Force max component initial, final = 0.241569 2.11593e-11 Final line search alpha, max atom move = 1 2.11593e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72426 | 0.72426 | 0.72426 | 0.0 | 80.05 Neigh | 0.043402 | 0.043402 | 0.043402 | 0.0 | 4.80 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 3.14 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.06 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.13 Other | | 0.1071 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 130 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123920 -390.43781 -390.43781 172.53436 110.42082 61.54918 345.63309 -390.43781 0 1124000 -390.44144 -390.44144 -14.724086 6.1088179 -37.233041 -13.048037 -390.44144 0 1124100 -390.44151 -390.44151 4.980058 1.8892415 9.1102659 3.9406666 -390.44151 0 1124200 -390.44153 -390.44153 0.21414342 0.031344691 0.11166944 0.49941612 -390.44153 0 1124300 -390.44153 -390.44153 0.28033201 0.8188381 0.68465648 -0.66249854 -390.44153 0 1124400 -390.44153 -390.44153 0.022312683 0.086558724 0.022135406 -0.04175608 -390.44153 0 1124500 -390.44153 -390.44153 0.1074846 0.2485562 0.13474482 -0.060847226 -390.44153 0 1124600 -390.44153 -390.44153 -0.16083789 -0.12372893 -0.1074239 -0.25136085 -390.44153 0 1124700 -390.44153 -390.44153 -0.012456866 -0.013311115 -0.10156123 0.077501751 -390.44153 0 1124800 -390.44153 -390.44153 -0.002558295 -0.0029116585 -0.0014072798 -0.0033559468 -390.44153 0 1124833 -390.44153 -390.44153 0.0024783801 0.0052815513 0.0038987259 -0.0017451367 -390.44153 0 Loop time of 0.696005 on 1 procs for 913 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437814507 -390.441530566 -390.441530566 Force two-norm initial, final = 0.481386 8.55947e-06 Force max component initial, final = 0.416361 6.3649e-06 Final line search alpha, max atom move = 1 6.3649e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55035 | 0.55035 | 0.55035 | 0.0 | 79.07 Neigh | 0.040906 | 0.040906 | 0.040906 | 0.0 | 5.88 Comm | 0.022925 | 0.022925 | 0.022925 | 0.0 | 3.29 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.13 Other | | 0.08078 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 111 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124833 -390.40343 -390.40343 229.41037 147.91317 93.021227 447.29671 -390.40343 0 1124900 -390.40807 -390.40807 7.067667 1.1218591 18.432454 1.6486879 -390.40807 0 1125000 -390.40824 -390.40824 -1.8698084 6.8492949 -10.461553 -1.997167 -390.40824 0 1125100 -390.40826 -390.40826 -0.76639861 -3.3961765 1.6098338 -0.51285307 -390.40826 0 1125200 -390.40827 -390.40827 -1.1162015 -0.19078067 -2.654684 -0.50313997 -390.40827 0 1125300 -390.40827 -390.40827 -0.0721019 0.21028787 -0.34280042 -0.083793155 -390.40827 0 1125400 -390.40827 -390.40827 -0.16094997 -0.34766679 -0.083537288 -0.051645825 -390.40827 0 1125500 -390.40827 -390.40827 -0.022878154 -0.042771116 0.036610126 -0.062473472 -390.40827 0 1125600 -390.40827 -390.40827 0.01314337 0.0046779048 0.019603236 0.015148968 -390.40827 0 1125700 -390.40827 -390.40827 0.0030738033 0.00064221578 -0.0022405689 0.010819763 -390.40827 0 1125800 -390.40827 -390.40827 0.002040133 0.0027526479 0.00064170052 0.0027260507 -390.40827 0 1125900 -390.40827 -390.40827 -0.0020958701 -0.0026395135 -0.0023336939 -0.001314403 -390.40827 0 1126000 -390.40827 -390.40827 0.00013724438 0.00013011203 -0.00022191336 0.00050353449 -390.40827 0 1126100 -390.40827 -390.40827 0.00043408563 0.00048169663 0.00038546767 0.0004350926 -390.40827 0 1126200 -390.40827 -390.40827 0.00017829182 0.00044943252 0.00026290151 -0.00017745857 -390.40827 0 1126300 -390.40827 -390.40827 4.6184449e-06 3.2615627e-06 7.1342898e-06 3.4594822e-06 -390.40827 0 1126400 -390.40827 -390.40827 8.0005035e-07 -1.1658972e-06 2.3006358e-06 1.2654124e-06 -390.40827 0 1126500 -390.40827 -390.40827 2.4213266e-06 6.6062765e-06 -1.0666397e-06 1.7243429e-06 -390.40827 0 1126600 -390.40827 -390.40827 4.7070087e-08 1.4442305e-07 -3.3237162e-08 3.002437e-08 -390.40827 0 1126694 -390.40827 -390.40827 -6.927926e-09 -4.2825048e-09 -1.8451659e-08 1.9503855e-09 -390.40827 0 Loop time of 1.1872 on 1 procs for 1861 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40343459 -390.408267163 -390.408267163 Force two-norm initial, final = 0.617158 2.69308e-11 Force max component initial, final = 0.539017 2.22449e-11 Final line search alpha, max atom move = 1 2.22449e-11 Iterations, force evaluations = 1861 3722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98666 | 0.98666 | 0.98666 | 0.0 | 83.11 Neigh | 0.029315 | 0.029315 | 0.029315 | 0.0 | 2.47 Comm | 0.04104 | 0.04104 | 0.04104 | 0.0 | 3.46 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.03 Modify | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.15 Other | | 0.1281 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 96 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126694 -390.37393 -390.37393 280.44454 200.24528 132.38464 508.70372 -390.37393 0 1126700 -390.37526 -390.37526 -738.31911 -952.61715 -1163.596 -98.744207 -390.37526 0 1126800 -390.37917 -390.37917 6.9940123 2.1222766 26.763653 -7.903893 -390.37917 0 1126900 -390.37922 -390.37922 9.7359872 11.918652 5.4526041 11.836705 -390.37922 0 1127000 -390.37925 -390.37925 0.056263945 2.2002608 -2.7548981 0.72342907 -390.37925 0 1127100 -390.37925 -390.37925 -0.64737034 -1.1213784 -0.2573105 -0.56342214 -390.37925 0 1127200 -390.37925 -390.37925 -0.7357416 -0.78118416 -0.75352528 -0.67251537 -390.37925 0 1127300 -390.37925 -390.37925 -0.34805185 0.19302666 -1.3033899 0.066207666 -390.37925 0 1127400 -390.37925 -390.37925 -0.049560957 -0.048185787 -0.039365153 -0.061131929 -390.37925 0 1127441 -390.37925 -390.37925 0.0065548526 0.013392682 0.010261925 -0.00399005 -390.37925 0 Loop time of 0.550652 on 1 procs for 747 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373932103 -390.379250723 -390.379250723 Force two-norm initial, final = 0.714568 2.10065e-05 Force max component initial, final = 0.613273 1.61536e-05 Final line search alpha, max atom move = 1 1.61536e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40014 | 0.40014 | 0.40014 | 0.0 | 72.67 Neigh | 0.074413 | 0.074413 | 0.074413 | 0.0 | 13.51 Comm | 0.021299 | 0.021299 | 0.021299 | 0.0 | 3.87 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.23 Other | | 0.05339 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 200 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127441 -390.35235 -390.35235 243.96256 145.17084 104.72057 481.99627 -390.35235 0 1127500 -390.35667 -390.35667 4.617558 6.8103068 -11.571452 18.613819 -390.35667 0 1127600 -390.3568 -390.3568 30.201418 -21.274754 58.862643 53.016365 -390.3568 0 1127700 -390.35683 -390.35683 -7.6247674 -5.553381 -10.318179 -7.0027426 -390.35683 0 1127800 -390.35683 -390.35683 -0.10044938 -0.0030277877 0.11657469 -0.41489504 -390.35683 0 1127900 -390.35684 -390.35684 0.3885852 0.16033522 0.63886156 0.36655883 -390.35684 0 1128000 -390.35684 -390.35684 0.064129833 0.21577466 -0.0073547552 -0.016030401 -390.35684 0 1128100 -390.35684 -390.35684 0.011804908 0.060659215 -0.036166778 0.010922286 -390.35684 0 1128200 -390.35684 -390.35684 -0.044738014 -0.057461796 -0.044521585 -0.032230662 -390.35684 0 1128300 -390.35684 -390.35684 0.00014352568 0.0009552642 -0.0025449655 0.0020202783 -390.35684 0 1128400 -390.35684 -390.35684 -1.684359e-06 5.4887012e-06 1.1461635e-06 -1.1687942e-05 -390.35684 0 1128461 -390.35684 -390.35684 7.2102001e-07 -1.5797347e-05 8.5035321e-06 9.4568748e-06 -390.35684 0 Loop time of 1.02539 on 1 procs for 1020 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352345988 -390.35683516 -390.35683516 Force two-norm initial, final = 0.654822 2.49387e-08 Force max component initial, final = 0.581368 1.90625e-08 Final line search alpha, max atom move = 1 1.90625e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82046 | 0.82046 | 0.82046 | 0.0 | 80.01 Neigh | 0.050169 | 0.050169 | 0.050169 | 0.0 | 4.89 Comm | 0.023988 | 0.023988 | 0.023988 | 0.0 | 2.34 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.10 Other | | 0.1296 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128461 -390.33265 -390.33265 165.80882 31.657635 55.4445 410.32434 -390.33265 0 1128500 -390.33555 -390.33555 -30.587981 -96.969893 -25.717287 30.923238 -390.33555 0 1128600 -390.33585 -390.33585 5.0790844 8.9032915 8.5549599 -2.2209983 -390.33585 0 1128700 -390.33589 -390.33589 4.7414364 8.362922 3.9744314 1.8869558 -390.33589 0 1128800 -390.33591 -390.33591 -0.26369212 -0.22519656 -0.2943254 -0.2715544 -390.33591 0 1128900 -390.33591 -390.33591 0.28479072 0.79743122 0.058804835 -0.0018639041 -390.33591 0 1129000 -390.33591 -390.33591 -0.11891252 -0.10454826 0.23387601 -0.48606532 -390.33591 0 1129100 -390.33591 -390.33591 -0.1665031 -0.29275542 0.043407193 -0.25016107 -390.33591 0 1129200 -390.33591 -390.33591 0.028949473 0.018468124 0.02798607 0.040394226 -390.33591 0 1129300 -390.33591 -390.33591 0.027982925 0.036961076 0.020062886 0.026924812 -390.33591 0 1129400 -390.33591 -390.33591 -0.00015062146 3.0434482e-05 -0.00027217271 -0.00021012617 -390.33591 0 1129478 -390.33591 -390.33591 -0.00054097711 -0.00079647048 -0.00046751249 -0.00035894838 -390.33591 0 Loop time of 0.796279 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332650358 -390.335914489 -390.335914489 Force two-norm initial, final = 0.532229 1.67193e-06 Force max component initial, final = 0.495115 9.61453e-07 Final line search alpha, max atom move = 1 9.61453e-07 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58925 | 0.58925 | 0.58925 | 0.0 | 74.00 Neigh | 0.093792 | 0.093792 | 0.093792 | 0.0 | 11.78 Comm | 0.031168 | 0.031168 | 0.031168 | 0.0 | 3.91 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.14 Other | | 0.08075 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 254 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129478 -390.31379 -390.31379 163.30133 38.294785 62.644663 388.96453 -390.31379 0 1129500 -390.31584 -390.31584 -68.1388 -127.59053 -65.385168 -11.440705 -390.31584 0 1129600 -390.31645 -390.31645 86.790636 79.044606 96.630402 84.696899 -390.31645 0 1129700 -390.31649 -390.31649 4.0384191 10.340712 2.7158852 -0.94133974 -390.31649 0 1129800 -390.3165 -390.3165 0.66949855 0.6308558 0.72357987 0.65405999 -390.3165 0 1129900 -390.31651 -390.31651 -6.7475645 -15.946342 -5.0622355 0.76588435 -390.31651 0 1130000 -390.31651 -390.31651 -0.14477123 -0.035601577 -0.27259783 -0.12611428 -390.31651 0 1130100 -390.31651 -390.31651 0.04648459 -0.0053341911 0.070498901 0.074289059 -390.31651 0 1130200 -390.31651 -390.31651 -0.16098766 -0.3332524 -0.17989979 0.030189201 -390.31651 0 1130300 -390.31651 -390.31651 -0.0043974622 -0.014610717 -0.002626289 0.0040446197 -390.31651 0 1130400 -390.31651 -390.31651 0.0047086987 0.013495634 0.0026498205 -0.0020193586 -390.31651 0 1130471 -390.31651 -390.31651 -0.0039256479 -0.0041530506 0.0048003435 -0.012424237 -390.31651 0 Loop time of 0.835548 on 1 procs for 993 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313789959 -390.316507567 -390.316507567 Force two-norm initial, final = 0.505895 1.78881e-05 Force max component initial, final = 0.469497 1.49958e-05 Final line search alpha, max atom move = 1 1.49958e-05 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60908 | 0.60908 | 0.60908 | 0.0 | 72.90 Neigh | 0.11272 | 0.11272 | 0.11272 | 0.0 | 13.49 Comm | 0.031106 | 0.031106 | 0.031106 | 0.0 | 3.72 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.13 Other | | 0.08134 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 264 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130471 -390.31653 -390.31653 0.26196332 0.16040413 0.53813174 0.087354082 -390.31653 0 1130500 -390.31653 -390.31653 -0.0018611811 -0.0024414679 0.0012997525 -0.0044418279 -390.31653 0 1130540 -390.31653 -390.31653 -0.00044854218 -0.00053285442 -0.0016528736 0.00084010149 -390.31653 0 Loop time of 0.0469489 on 1 procs for 69 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316533585 -390.316533585 -390.316533585 Force two-norm initial, final = 0.000686272 4.39809e-06 Force max component initial, final = 0.000649743 1.99569e-06 Final line search alpha, max atom move = 1 1.99569e-06 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039866 | 0.039866 | 0.039866 | 0.0 | 84.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 3.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.16 Other | | 0.005354 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130540 -390.29713 -390.29713 159.06682 51.326053 74.67167 351.20274 -390.29713 0 1130600 -390.29914 -390.29914 -8.4934042 -11.836006 -3.5903721 -10.053834 -390.29914 0 1130700 -390.29919 -390.29919 -41.473416 -64.064878 -38.795073 -21.560296 -390.29919 0 1130800 -390.29922 -390.29922 -5.5482684 -8.8160631 -4.73173 -3.0970123 -390.29922 0 1130900 -390.29923 -390.29923 2.1905275 3.9512471 1.858757 0.76157829 -390.29923 0 1131000 -390.29923 -390.29923 -0.86483826 -0.99365516 -0.87262898 -0.72823065 -390.29923 0 1131100 -390.29923 -390.29923 0.090258283 0.076259427 0.27287445 -0.078359024 -390.29923 0 1131200 -390.29923 -390.29923 -0.36088406 -0.92330969 -0.22054091 0.061198403 -390.29923 0 1131300 -390.29923 -390.29923 -0.074977194 -0.15266134 0.19877647 -0.27104671 -390.29923 0 1131400 -390.29923 -390.29923 -0.016066051 -0.015239948 -0.018122172 -0.014836034 -390.29923 0 1131500 -390.29923 -390.29923 -0.048756065 -0.048589141 -0.040547136 -0.057131918 -390.29923 0 1131600 -390.29923 -390.29923 0.00062679428 -0.00074159611 -8.7941462e-05 0.0027099204 -390.29923 0 1131700 -390.29923 -390.29923 0.0002861765 1.0546218e-05 0.0002748546 0.00057312867 -390.29923 0 1131783 -390.29923 -390.29923 -6.7394061e-05 -0.00011821585 -1.5006701e-05 -6.895963e-05 -390.29923 0 Loop time of 1.45317 on 1 procs for 1243 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.297128784 -390.299227575 -390.299227575 Force two-norm initial, final = 0.462176 2.08657e-07 Force max component initial, final = 0.424044 1.42779e-07 Final line search alpha, max atom move = 1 1.42779e-07 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 80.45 Neigh | 0.10461 | 0.10461 | 0.10461 | 0.0 | 7.20 Comm | 0.049112 | 0.049112 | 0.049112 | 0.0 | 3.38 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.09 Other | | 0.1288 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 213 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131783 -390.28298 -390.28298 159.51406 72.224492 86.947184 319.37049 -390.28298 0 1131800 -390.28409 -390.28409 -8.3419458 -92.997352 -8.6628152 76.63433 -390.28409 0 1131900 -390.28464 -390.28464 23.401819 34.679892 22.606716 12.918849 -390.28464 0 1132000 -390.28467 -390.28467 1.5175108 10.860875 -0.67041734 -5.6379249 -390.28467 0 1132100 -390.28469 -390.28469 5.4285532 8.8444154 4.4689131 2.9723311 -390.28469 0 1132200 -390.28469 -390.28469 3.8544995 7.4169658 3.2778411 0.86869153 -390.28469 0 1132300 -390.28469 -390.28469 0.39541321 0.61524087 0.36324814 0.20775063 -390.28469 0 1132400 -390.28469 -390.28469 -0.075820669 -0.068654468 -0.082079376 -0.076728162 -390.28469 0 1132500 -390.28469 -390.28469 -0.38334831 -0.53528422 -0.32506533 -0.28969537 -390.28469 0 1132600 -390.28469 -390.28469 -0.022289219 -0.011807483 -0.044977337 -0.010082838 -390.28469 0 1132700 -390.28469 -390.28469 -0.041352381 -0.055046196 -0.036518836 -0.032492112 -390.28469 0 1132800 -390.28469 -390.28469 0.00092780377 0.0033975892 -0.00015966391 -0.00045451399 -390.28469 0 1132824 -390.28469 -390.28469 0.001567823 0.001986725 0.00043748408 0.0022792599 -390.28469 0 Loop time of 0.748996 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282981837 -390.284687729 -390.284687729 Force two-norm initial, final = 0.429659 3.93065e-06 Force max component initial, final = 0.385712 2.75278e-06 Final line search alpha, max atom move = 1 2.75278e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56494 | 0.56494 | 0.56494 | 0.0 | 75.43 Neigh | 0.079145 | 0.079145 | 0.079145 | 0.0 | 10.57 Comm | 0.028432 | 0.028432 | 0.028432 | 0.0 | 3.80 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.14 Other | | 0.07523 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 235 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132824 -390.27242 -390.27242 154.92676 98.110047 99.171492 267.49874 -390.27242 0 1132900 -390.27355 -390.27355 -7.5136268 -8.7221364 -14.298386 0.47964152 -390.27355 0 1133000 -390.2736 -390.2736 31.903073 52.559901 28.929435 14.219881 -390.2736 0 1133100 -390.27362 -390.27362 -0.90163823 -0.90719442 -0.91833061 -0.87938965 -390.27362 0 1133200 -390.27362 -390.27362 0.59303713 1.0787501 0.5605225 0.13983884 -390.27362 0 1133300 -390.27362 -390.27362 -0.83400368 -0.53698453 -1.8834281 -0.081598384 -390.27362 0 1133400 -390.27362 -390.27362 -0.11537729 -0.39908755 0.13402114 -0.08106546 -390.27362 0 1133500 -390.27362 -390.27362 -0.0069681386 0.037095891 -0.046715988 -0.011284318 -390.27362 0 1133585 -390.27362 -390.27362 -0.017959375 -0.0010905474 -0.0057371873 -0.047050391 -390.27362 0 Loop time of 0.525718 on 1 procs for 761 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272418458 -390.273618925 -390.273618925 Force two-norm initial, final = 0.380411 6.9076e-05 Force max component initial, final = 0.323163 5.68439e-05 Final line search alpha, max atom move = 1 5.68439e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3919 | 0.3919 | 0.3919 | 0.0 | 74.55 Neigh | 0.061694 | 0.061694 | 0.061694 | 0.0 | 11.74 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 3.87 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.13 Other | | 0.05095 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 190 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133585 -390.26584 -390.26584 165.12002 137.48426 117.48524 240.39055 -390.26584 0 1133600 -390.2665 -390.2665 -18.932182 33.627612 -2.6301834 -87.793974 -390.2665 0 1133700 -390.2667 -390.2667 28.615327 59.88544 24.433885 1.5266564 -390.2667 0 1133800 -390.26672 -390.26672 -3.6440485 -3.6226366 -2.2031989 -5.1063099 -390.26672 0 1133900 -390.26672 -390.26672 0.82108157 0.5136342 1.007757 0.94185351 -390.26672 0 1133944 -390.26672 -390.26672 0.59479585 0.66027568 0.38086557 0.74324629 -390.26672 0 Loop time of 0.384253 on 1 procs for 359 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265844213 -390.266722221 -390.266722221 Force two-norm initial, final = 0.375584 0.00130212 Force max component initial, final = 0.290488 0.000898206 Final line search alpha, max atom move = 1 0.000898206 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25978 | 0.25978 | 0.25978 | 0.0 | 67.61 Neigh | 0.0901 | 0.0901 | 0.0901 | 0.0 | 23.45 Comm | 0.011568 | 0.011568 | 0.011568 | 0.0 | 3.01 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.08 Other | | 0.02241 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 190 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133944 -390.2636 -390.2636 138.92748 168.51992 60.928997 187.33353 -390.2636 0 1134000 -390.2641 -390.2641 12.389583 29.426997 4.8965955 2.8451565 -390.2641 0 1134100 -390.26416 -390.26416 5.3763872 -2.7332778 7.2112889 11.651151 -390.26416 0 1134200 -390.26416 -390.26416 2.7523968 6.6893764 1.2243344 0.3434796 -390.26416 0 1134300 -390.26416 -390.26416 -0.20336429 0.21525047 0.010037405 -0.83538075 -390.26416 0 1134400 -390.26417 -390.26417 -0.070418904 -0.25775672 -0.073852795 0.1203528 -390.26417 0 1134500 -390.26417 -390.26417 0.1281646 0.24870431 0.20432836 -0.068538869 -390.26417 0 1134600 -390.26417 -390.26417 -0.035738427 -0.032281788 0.038376377 -0.11330987 -390.26417 0 1134700 -390.26417 -390.26417 0.0053326258 -0.0020406884 0.0038866819 0.014151884 -390.26417 0 1134800 -390.26417 -390.26417 -0.014576179 -0.026889109 0.019443986 -0.036283415 -390.26417 0 1134892 -390.26417 -390.26417 -0.0022906401 -0.0047131781 -0.00050092766 -0.0016578144 -390.26417 0 Loop time of 0.654045 on 1 procs for 948 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263598065 -390.264165147 -390.264165147 Force two-norm initial, final = 0.321251 6.20768e-06 Force max component initial, final = 0.22642 5.69726e-06 Final line search alpha, max atom move = 1 5.69726e-06 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50872 | 0.50872 | 0.50872 | 0.0 | 77.78 Neigh | 0.052403 | 0.052403 | 0.052403 | 0.0 | 8.01 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 3.70 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.15 Other | | 0.0675 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134892 -390.26502 -390.26502 66.333335 121.75364 -9.7074048 86.953765 -390.26502 0 1134900 -390.26512 -390.26512 -2.8565085 16.440238 -19.751081 -5.2586825 -390.26512 0 1135000 -390.26515 -390.26515 3.4906895 3.0851564 4.0686547 3.3182574 -390.26515 0 1135100 -390.26516 -390.26516 -0.63807067 -0.82935858 -0.44788514 -0.6369683 -390.26516 0 1135200 -390.26516 -390.26516 -0.50229184 -0.35881583 -0.67065642 -0.47740326 -390.26516 0 1135300 -390.26516 -390.26516 -0.013986365 -0.0073196493 -0.016200251 -0.018439196 -390.26516 0 1135400 -390.26516 -390.26516 0.018211528 0.052916459 -0.0051919758 0.0069101006 -390.26516 0 1135402 -390.26516 -390.26516 0.052221653 0.049603594 0.058786537 0.048274828 -390.26516 0 Loop time of 0.339031 on 1 procs for 510 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265023358 -390.265155599 -390.265155599 Force two-norm initial, final = 0.184517 0.000120387 Force max component initial, final = 0.147193 7.10811e-05 Final line search alpha, max atom move = 1 7.10811e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27745 | 0.27745 | 0.27745 | 0.0 | 81.84 Neigh | 0.011529 | 0.011529 | 0.011529 | 0.0 | 3.40 Comm | 0.011941 | 0.011941 | 0.011941 | 0.0 | 3.52 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.14 Other | | 0.03752 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135402 -390.26559 -390.26559 4.3918326 8.2965853 -8.463829 13.342741 -390.26559 0 1135500 -390.26559 -390.26559 -0.20524815 -0.31576882 -0.055289488 -0.24468615 -390.26559 0 1135600 -390.26559 -390.26559 0.084360242 0.26274222 0.019975532 -0.029637026 -390.26559 0 1135700 -390.26559 -390.26559 -0.0057068202 0.0030336867 0.0082755242 -0.028429672 -390.26559 0 1135800 -390.26559 -390.26559 -0.00068729202 -0.0012681361 0.00053520784 -0.0013289478 -390.26559 0 1135900 -390.26559 -390.26559 0.00015192216 0.00019201285 0.00010139637 0.00016235725 -390.26559 0 1136000 -390.26559 -390.26559 -1.4514117e-06 -5.1827613e-06 7.7853422e-06 -6.9568161e-06 -390.26559 0 1136100 -390.26559 -390.26559 -1.1085692e-07 1.056104e-07 -3.9328852e-07 -4.4892651e-08 -390.26559 0 1136200 -390.26559 -390.26559 -8.2643066e-09 -1.0766841e-08 -5.283231e-10 -1.3497755e-08 -390.26559 0 1136233 -390.26559 -390.26559 1.5614699e-09 -1.4679868e-09 9.5598152e-10 5.1964149e-09 -390.26559 0 Loop time of 0.523329 on 1 procs for 831 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265589362 -390.265592422 -390.265592422 Force two-norm initial, final = 0.022296 9.88241e-12 Force max component initial, final = 0.0161319 6.28263e-12 Final line search alpha, max atom move = 1 6.28263e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44564 | 0.44564 | 0.44564 | 0.0 | 85.15 Neigh | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.11 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 3.35 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.15 Other | | 0.05866 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136233 -390.26453 -390.26453 -8.6557811 7.6541648 -9.3611617 -24.260346 -390.26453 0 1136300 -390.26454 -390.26454 0.48783964 0.75573638 0.13213429 0.57564824 -390.26454 0 1136400 -390.26454 -390.26454 -0.62797186 -0.59158176 -1.2459578 -0.046376013 -390.26454 0 1136500 -390.26454 -390.26454 0.089496682 0.097351856 0.089160113 0.081978076 -390.26454 0 1136600 -390.26454 -390.26454 0.0073947767 0.010955297 0.0076167964 0.0036122369 -390.26454 0 1136652 -390.26454 -390.26454 0.010275896 0.011188224 0.0048927081 0.014746756 -390.26454 0 Loop time of 0.271663 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264527698 -390.264544373 -390.264544373 Force two-norm initial, final = 0.0346276 4.22883e-05 Force max component initial, final = 0.0293319 1.78297e-05 Final line search alpha, max atom move = 1 1.78297e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22753 | 0.22753 | 0.22753 | 0.0 | 83.76 Neigh | 0.0046582 | 0.0046582 | 0.0046582 | 0.0 | 1.71 Comm | 0.0092893 | 0.0092893 | 0.0092893 | 0.0 | 3.42 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.15 Other | | 0.02972 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136652 -390.26449 -390.26449 -108.0583 -167.74196 -30.67776 -125.75517 -390.26449 0 1136700 -390.26476 -390.26476 -16.889294 -20.129351 -31.824833 1.2863022 -390.26476 0 1136800 -390.26478 -390.26478 -0.31721202 -1.896177 -0.62644445 1.5709854 -390.26478 0 1136900 -390.26478 -390.26478 0.003041163 0.21279036 -0.049624149 -0.15404272 -390.26478 0 1137000 -390.26478 -390.26478 -0.050806136 -0.064276821 -0.066575351 -0.021566235 -390.26478 0 1137100 -390.26478 -390.26478 0.023697775 0.034361154 0.027402519 0.009329653 -390.26478 0 1137200 -390.26478 -390.26478 0.042441721 0.033441616 0.041871229 0.052012317 -390.26478 0 1137300 -390.26478 -390.26478 -0.00081936997 -0.0055596636 -0.00050370976 0.0036052635 -390.26478 0 1137385 -390.26478 -390.26478 -0.00014356905 -9.5436944e-05 -0.00019308946 -0.00014218074 -390.26478 0 Loop time of 0.51028 on 1 procs for 733 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26448504 -390.26478436 -390.26478436 Force two-norm initial, final = 0.260739 5.86725e-07 Force max component initial, final = 0.202805 2.33397e-07 Final line search alpha, max atom move = 1 2.33397e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41284 | 0.41284 | 0.41284 | 0.0 | 80.90 Neigh | 0.024467 | 0.024467 | 0.024467 | 0.0 | 4.79 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 3.54 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.14 Other | | 0.05404 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137385 -390.26866 -390.26866 -131.00436 -131.1342 -86.43723 -175.44164 -390.26866 0 1137400 -390.26919 -390.26919 11.062526 3.7846864 23.916354 5.4865389 -390.26919 0 1137500 -390.26929 -390.26929 2.6866671 2.1504732 3.0989241 2.810604 -390.26929 0 1137600 -390.2693 -390.2693 3.4671699 4.038675 3.4940359 2.8687987 -390.2693 0 1137700 -390.2693 -390.2693 -2.1103961 -4.214105 -1.4504742 -0.66660925 -390.2693 0 1137800 -390.2693 -390.2693 3.2947253 4.0321481 0.80169482 5.050333 -390.2693 0 1137900 -390.2693 -390.2693 0.20133297 0.22990346 0.11689858 0.25719686 -390.2693 0 1138000 -390.2693 -390.2693 -0.0022959821 0.0012123024 0.019543908 -0.027644156 -390.2693 0 1138100 -390.2693 -390.2693 0.021591187 0.022020973 0.019662595 0.023089993 -390.2693 0 1138200 -390.2693 -390.2693 -0.0013359129 -0.0017549198 -0.0016829436 -0.00056987545 -390.2693 0 1138300 -390.2693 -390.2693 -6.3777901e-05 -7.1852511e-06 3.8662762e-05 -0.00022281121 -390.2693 0 1138325 -390.2693 -390.2693 3.5522904e-05 4.5614732e-05 -7.4250238e-05 0.00013520422 -390.2693 0 Loop time of 0.617768 on 1 procs for 940 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268656617 -390.269303922 -390.269303922 Force two-norm initial, final = 0.293721 2.61752e-07 Force max component initial, final = 0.212076 1.63422e-07 Final line search alpha, max atom move = 1 1.63422e-07 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48926 | 0.48926 | 0.48926 | 0.0 | 79.20 Neigh | 0.043073 | 0.043073 | 0.043073 | 0.0 | 6.97 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 3.56 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.15 Other | | 0.06237 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138325 -390.27745 -390.27745 -154.17839 -106.4639 -132.64765 -223.42363 -390.27745 0 1138400 -390.27835 -390.27835 -10.086227 22.787761 -27.683044 -25.363398 -390.27835 0 1138500 -390.27837 -390.27837 3.1678217 -5.3394447 7.485566 7.3573438 -390.27837 0 1138600 -390.27838 -390.27838 0.24291967 7.0541314 -2.0732238 -4.2521486 -390.27838 0 1138700 -390.27839 -390.27839 0.96473558 1.6114056 0.85218039 0.43062074 -390.27839 0 1138800 -390.27839 -390.27839 0.091291261 -0.039720935 0.18330085 0.13029386 -390.27839 0 1138900 -390.27839 -390.27839 -0.056635059 -0.063108281 -0.067168436 -0.039628461 -390.27839 0 1139000 -390.27839 -390.27839 -0.00049027449 -7.2750547e-05 -0.0013675363 -3.05366e-05 -390.27839 0 1139022 -390.27839 -390.27839 -0.0029459975 0.00063526627 -0.0090347914 -0.00043846743 -390.27839 0 Loop time of 0.64472 on 1 procs for 697 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277452594 -390.278390199 -390.278390199 Force two-norm initial, final = 0.351565 1.34365e-05 Force max component initial, final = 0.270018 1.09171e-05 Final line search alpha, max atom move = 1 1.09171e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50442 | 0.50442 | 0.50442 | 0.0 | 78.24 Neigh | 0.045869 | 0.045869 | 0.045869 | 0.0 | 7.11 Comm | 0.02268 | 0.02268 | 0.02268 | 0.0 | 3.52 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.11 Other | | 0.07091 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139022 -390.29023 -390.29023 -143.70468 -67.819162 -113.20795 -250.08693 -390.29023 0 1139100 -390.29149 -390.29149 10.394973 -11.548182 12.27045 30.46265 -390.29149 0 1139200 -390.29153 -390.29153 -0.040924865 -3.9134138 2.1545868 1.6360524 -390.29153 0 1139300 -390.29155 -390.29155 -1.0588426 -1.9042023 -0.72115292 -0.55117252 -390.29155 0 1139400 -390.29155 -390.29155 0.019168315 0.12056315 -0.03090697 -0.032151237 -390.29155 0 1139500 -390.29155 -390.29155 0.14804575 -0.19330415 0.35872483 0.27871658 -390.29155 0 1139600 -390.29155 -390.29155 -0.06844265 -0.043448986 -0.26010813 0.098229163 -390.29155 0 1139700 -390.29155 -390.29155 0.58737203 0.71177316 1.4430442 -0.39270131 -390.29155 0 1139800 -390.29155 -390.29155 0.0099658155 0.011533676 0.014548804 0.0038149663 -390.29155 0 1139874 -390.29155 -390.29155 -0.00031962067 3.5671046e-05 -0.00078833897 -0.00020619409 -390.29155 0 Loop time of 0.669558 on 1 procs for 852 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290233785 -390.291546535 -390.291546535 Force two-norm initial, final = 0.358314 1.10364e-06 Force max component initial, final = 0.302172 9.52328e-07 Final line search alpha, max atom move = 1 9.52328e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52968 | 0.52968 | 0.52968 | 0.0 | 79.11 Neigh | 0.031524 | 0.031524 | 0.031524 | 0.0 | 4.71 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 3.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.01354 | 0.01354 | 0.01354 | 0.0 | 2.02 Other | | 0.07391 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139874 -390.30644 -390.30644 -135.14848 -37.880359 -96.349777 -271.2153 -390.30644 0 1139900 -390.30774 -390.30774 -58.068468 -64.714109 -84.976057 -24.515237 -390.30774 0 1140000 -390.30814 -390.30814 18.013094 37.169228 20.576932 -3.706878 -390.30814 0 1140100 -390.30817 -390.30817 10.610224 22.222857 -0.066395992 9.6742115 -390.30817 0 1140200 -390.30818 -390.30818 -3.5128902 1.1716151 -9.4830649 -2.2272207 -390.30818 0 1140300 -390.30818 -390.30818 -10.788824 -11.130163 -12.651298 -8.585012 -390.30818 0 1140400 -390.30818 -390.30818 -2.4450131 -4.3494405 -0.8201349 -2.1654639 -390.30818 0 1140500 -390.30818 -390.30818 -0.99805637 -1.0460736 -1.1435713 -0.80452417 -390.30818 0 1140600 -390.30818 -390.30818 -0.20053143 -0.18378252 -0.25862986 -0.15918192 -390.30818 0 1140700 -390.30818 -390.30818 -0.07665856 -0.10317791 -0.13042608 0.0036283066 -390.30818 0 1140800 -390.30818 -390.30818 0.0053108984 0.0076859594 -0.012827297 0.021074033 -390.30818 0 1140900 -390.30818 -390.30818 0.00026651337 0.0016764088 -0.0027490151 0.0018721464 -390.30818 0 1141000 -390.30818 -390.30818 -0.0011069823 0.0092895102 -0.0095070421 -0.0031034149 -390.30818 0 1141100 -390.30818 -390.30818 0.0012812239 0.0022704437 0.0015780765 -4.8484564e-06 -390.30818 0 1141200 -390.30818 -390.30818 1.8806522e-05 9.0524463e-05 -3.6339941e-05 2.2350433e-06 -390.30818 0 1141300 -390.30818 -390.30818 1.9174951e-06 2.1518546e-06 2.0379912e-06 1.5626397e-06 -390.30818 0 1141333 -390.30818 -390.30818 -2.8375395e-06 -6.1221762e-07 -2.4226772e-06 -5.4777236e-06 -390.30818 0 Loop time of 1.03492 on 1 procs for 1459 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.306441562 -390.308181346 -390.308181346 Force two-norm initial, final = 0.371351 7.35208e-09 Force max component initial, final = 0.327615 6.61685e-09 Final line search alpha, max atom move = 1 6.61685e-09 Iterations, force evaluations = 1459 2918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87228 | 0.87228 | 0.87228 | 0.0 | 84.28 Neigh | 0.012538 | 0.012538 | 0.012538 | 0.0 | 1.21 Comm | 0.034665 | 0.034665 | 0.034665 | 0.0 | 3.35 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.03 Modify | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.14 Other | | 0.1137 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141333 -390.32555 -390.32555 -133.06792 -21.109349 -90.018985 -288.07542 -390.32555 0 1141400 -390.32749 -390.32749 8.1466606 -2.920438 19.568954 7.7914658 -390.32749 0 1141500 -390.32754 -390.32754 -5.522786 -11.802581 1.7923815 -6.5581588 -390.32754 0 1141600 -390.32755 -390.32755 1.7299371 -3.0183212 8.8418593 -0.6337268 -390.32755 0 1141700 -390.32757 -390.32757 -1.178744 -2.0556324 -0.15636239 -1.3242371 -390.32757 0 1141800 -390.32757 -390.32757 -0.77548316 -1.1888525 -0.49022809 -0.64736883 -390.32757 0 1141900 -390.32757 -390.32757 0.17788096 0.2670128 0.17549197 0.091138103 -390.32757 0 1142000 -390.32757 -390.32757 -0.0330299 0.20276617 0.032385704 -0.33424157 -390.32757 0 1142100 -390.32757 -390.32757 0.038488865 -0.024734133 0.050734801 0.089465926 -390.32757 0 1142200 -390.32757 -390.32757 -0.037060815 -0.022190622 -0.041492851 -0.047498973 -390.32757 0 1142300 -390.32757 -390.32757 0.00080920338 -5.4915844e-05 0.00078942943 0.0016930965 -390.32757 0 1142400 -390.32757 -390.32757 9.962715e-05 -0.0005854222 0.00146007 -0.00057576639 -390.32757 0 1142500 -390.32757 -390.32757 -5.0436326e-05 -5.6061881e-05 -4.9628045e-05 -4.5619052e-05 -390.32757 0 Loop time of 1.00578 on 1 procs for 1167 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325554836 -390.327573033 -390.327573033 Force two-norm initial, final = 0.389126 1.07757e-07 Force max component initial, final = 0.347883 6.76773e-08 Final line search alpha, max atom move = 1 6.76773e-08 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85185 | 0.85185 | 0.85185 | 0.0 | 84.70 Neigh | 0.014922 | 0.014922 | 0.014922 | 0.0 | 1.48 Comm | 0.029027 | 0.029027 | 0.029027 | 0.0 | 2.89 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.13 Other | | 0.1085 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142500 -390.34662 -390.34662 -157.65381 -23.362087 -78.41609 -371.18325 -390.34662 0 1142600 -390.3491 -390.3491 -8.2190659 1.2985128 -24.13705 -1.8186607 -390.3491 0 1142700 -390.34916 -390.34916 -8.0943036 -14.563418 0.64194848 -10.361442 -390.34916 0 1142800 -390.3492 -390.3492 10.617608 13.848369 7.4638339 10.540622 -390.3492 0 1142900 -390.34925 -390.34925 -1.5460398 -0.5701673 -4.1662771 0.098324933 -390.34925 0 1143000 -390.34925 -390.34925 1.7343148 1.2773745 2.8496516 1.0759184 -390.34925 0 1143100 -390.34925 -390.34925 -2.5090984 -3.6776428 -0.61468423 -3.2349681 -390.34925 0 1143200 -390.34925 -390.34925 0.25382205 0.37739623 -0.040025047 0.42409499 -390.34925 0 1143300 -390.34925 -390.34925 0.071797462 -0.17515918 0.24232322 0.14822835 -390.34925 0 1143400 -390.34925 -390.34925 0.29944253 -0.41619216 1.3556114 -0.041091608 -390.34925 0 1143500 -390.34925 -390.34925 0.0078760291 -0.011551335 -0.014194859 0.049374281 -390.34925 0 1143600 -390.34925 -390.34925 0.0042860862 0.00085667806 0.0037378303 0.0082637502 -390.34925 0 1143632 -390.34925 -390.34925 0.012643775 0.0041588092 0.0090979204 0.024674596 -390.34925 0 Loop time of 1.2407 on 1 procs for 1132 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346622179 -390.349253248 -390.349253248 Force two-norm initial, final = 0.482254 3.54542e-05 Force max component initial, final = 0.448125 2.97921e-05 Final line search alpha, max atom move = 1 2.97921e-05 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0543 | 1.0543 | 1.0543 | 0.0 | 84.97 Neigh | 0.041392 | 0.041392 | 0.041392 | 0.0 | 3.34 Comm | 0.03105 | 0.03105 | 0.03105 | 0.0 | 2.50 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.10 Other | | 0.1125 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143632 -390.37089 -390.37089 -274.11178 -81.209566 -62.871428 -678.25435 -390.37089 0 1143700 -390.37663 -390.37663 -27.609909 -18.753865 -28.666793 -35.409068 -390.37663 0 1143800 -390.37691 -390.37691 13.724815 14.048356 3.3326181 23.793471 -390.37691 0 1143900 -390.37696 -390.37696 -2.6282045 2.849777 -10.02966 -0.70473046 -390.37696 0 1144000 -390.37697 -390.37697 -4.3509691 -2.9750491 -7.2452331 -2.8326249 -390.37697 0 1144100 -390.37697 -390.37697 -0.3720503 -0.31598076 -0.69253795 -0.10763221 -390.37697 0 1144200 -390.37697 -390.37697 -0.1566344 -0.019709198 -0.47294252 0.022748534 -390.37697 0 1144300 -390.37697 -390.37697 0.0097993913 0.056192141 -0.063835746 0.037041779 -390.37697 0 1144400 -390.37697 -390.37697 0.035515443 -0.012227461 0.035973725 0.082800064 -390.37697 0 1144500 -390.37697 -390.37697 -0.0035821923 0.0064807663 -0.0007586499 -0.016468693 -390.37697 0 1144600 -390.37697 -390.37697 0.0075989878 -0.00026677676 0.015145325 0.0079184151 -390.37697 0 1144676 -390.37697 -390.37697 0.00058019988 0.00086356937 0.00035773944 0.00051929083 -390.37697 0 Loop time of 0.813095 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.370894755 -390.376972048 -390.376972048 Force two-norm initial, final = 0.847987 2.17011e-06 Force max component initial, final = 0.818567 1.04141e-06 Final line search alpha, max atom move = 1 1.04141e-06 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63237 | 0.63237 | 0.63237 | 0.0 | 77.77 Neigh | 0.065588 | 0.065588 | 0.065588 | 0.0 | 8.07 Comm | 0.029505 | 0.029505 | 0.029505 | 0.0 | 3.63 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.14 Other | | 0.08427 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144676 -390.40722 -390.40722 -394.5506 -249.85873 -151.27647 -782.5166 -390.40722 0 1144700 -390.41409 -390.41409 74.573499 47.113316 172.94414 3.6630469 -390.41409 0 1144800 -390.41542 -390.41542 -26.437936 -5.5773564 -26.885423 -46.851028 -390.41542 0 1144900 -390.4155 -390.4155 0.31688599 10.200331 -18.365704 9.1160312 -390.4155 0 1145000 -390.41551 -390.41551 0.32468116 0.20714726 0.94461494 -0.17771872 -390.41551 0 1145100 -390.41551 -390.41551 -0.20710931 -0.085331825 -0.48076335 -0.055232755 -390.41551 0 1145200 -390.41551 -390.41551 -0.047721053 0.084190287 -0.13988242 -0.087471027 -390.41551 0 1145300 -390.41552 -390.41552 0.013370469 0.065257419 -0.031157218 0.0060112048 -390.41552 0 1145399 -390.41552 -390.41552 0.029395217 0.048243235 0.011500964 0.028441452 -390.41552 0 Loop time of 0.598504 on 1 procs for 723 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.407217571 -390.41551532 -390.41551532 Force two-norm initial, final = 1.03194 6.99947e-05 Force max component initial, final = 0.943881 5.81451e-05 Final line search alpha, max atom move = 1 5.81451e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45193 | 0.45193 | 0.45193 | 0.0 | 75.51 Neigh | 0.064258 | 0.064258 | 0.064258 | 0.0 | 10.74 Comm | 0.022211 | 0.022211 | 0.022211 | 0.0 | 3.71 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.13 Other | | 0.05921 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145399 -390.4579 -390.4579 -369.89557 -211.72983 -125.58488 -772.372 -390.4579 0 1145400 -390.4582 -390.4582 97.609696 206.30806 288.78538 -202.26435 -390.4582 0 1145500 -390.466 -390.466 38.092713 72.74834 9.0141496 32.515649 -390.466 0 1145600 -390.46625 -390.46625 0.76609169 0.23186461 -0.01184268 2.0782531 -390.46625 0 1145700 -390.46626 -390.46626 0.27632223 0.0062544836 0.56801916 0.25469306 -390.46626 0 1145800 -390.46626 -390.46626 0.0043502503 0.008781145 -0.0098404084 0.014110014 -390.46626 0 1145900 -390.46626 -390.46626 1.2267516 0.87190254 1.9850011 0.82335114 -390.46626 0 1146000 -390.46626 -390.46626 0.00068797455 -0.0016597457 0.018376358 -0.014652689 -390.46626 0 1146096 -390.46626 -390.46626 -0.015259363 -0.010749365 -0.008032596 -0.026996128 -390.46626 0 Loop time of 0.593441 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4578959 -390.466259612 -390.466259612 Force two-norm initial, final = 1.00486 4.45906e-05 Force max component initial, final = 0.931001 3.25481e-05 Final line search alpha, max atom move = 1 3.25481e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44168 | 0.44168 | 0.44168 | 0.0 | 74.43 Neigh | 0.068191 | 0.068191 | 0.068191 | 0.0 | 11.49 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 3.81 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.13 Other | | 0.06003 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146096 -390.51543 -390.51543 -339.66869 -178.31211 -99.959379 -740.73458 -390.51543 0 1146100 -390.51777 -390.51777 -425.77803 -590.89198 -862.7159 176.27379 -390.51777 0 1146200 -390.52296 -390.52296 37.638937 29.233489 21.965672 61.717651 -390.52296 0 1146300 -390.52316 -390.52316 3.0405218 2.918308 7.3150598 -1.1118024 -390.52316 0 1146400 -390.52316 -390.52316 -0.21854747 -0.16360634 -0.2290259 -0.26301018 -390.52316 0 1146500 -390.52316 -390.52316 0.23809792 0.22322518 0.25316235 0.23790623 -390.52316 0 1146600 -390.52316 -390.52316 0.47765662 0.31758157 0.53571939 0.5796689 -390.52316 0 1146700 -390.52316 -390.52316 0.034149903 0.024132758 0.031731762 0.046585188 -390.52316 0 1146800 -390.52316 -390.52316 -0.059427687 0.017911187 -0.090246348 -0.1059479 -390.52316 0 1146900 -390.52316 -390.52316 0.00045376942 0.0015842458 0.001459088 -0.0016820255 -390.52316 0 1147000 -390.52316 -390.52316 -4.2340837e-05 0.0011484127 -0.0002843425 -0.00099109275 -390.52316 0 1147100 -390.52316 -390.52316 3.2849812e-05 -0.00028341074 0.00021387397 0.00016808621 -390.52316 0 1147168 -390.52316 -390.52316 1.4923378e-05 0.0001391566 -2.6739496e-05 -6.7646967e-05 -390.52316 0 Loop time of 0.856034 on 1 procs for 1072 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515430923 -390.523161018 -390.523161018 Force two-norm initial, final = 0.954609 1.90057e-07 Force max component initial, final = 0.892316 1.67507e-07 Final line search alpha, max atom move = 1 1.67507e-07 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67413 | 0.67413 | 0.67413 | 0.0 | 78.75 Neigh | 0.059665 | 0.059665 | 0.059665 | 0.0 | 6.97 Comm | 0.030565 | 0.030565 | 0.030565 | 0.0 | 3.57 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.13 Other | | 0.0903 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147168 -390.57271 -390.57271 -292.71186 -155.8624 -65.848697 -656.42448 -390.57271 0 1147200 -390.57822 -390.57822 3.7661865 9.3319389 10.607105 -8.6404846 -390.57822 0 1147300 -390.5786 -390.5786 -11.026783 -15.178097 -13.875244 -4.027009 -390.5786 0 1147400 -390.57866 -390.57866 33.395448 27.364335 35.305216 37.516792 -390.57866 0 1147500 -390.57868 -390.57868 1.3172481 1.2870802 -0.66743351 3.3320975 -390.57868 0 1147600 -390.57868 -390.57868 -0.078271213 0.067684784 -0.30684636 0.0043479322 -390.57868 0 1147700 -390.57868 -390.57868 0.14378039 -0.11989768 0.23574143 0.31549741 -390.57868 0 1147800 -390.57868 -390.57868 -0.23750175 -0.1331631 -0.30459651 -0.27474565 -390.57868 0 1147900 -390.57868 -390.57868 -0.0001674759 -0.00017667139 -0.00015888423 -0.00016687206 -390.57868 0 1147944 -390.57868 -390.57868 -7.3244009e-05 -7.4292433e-05 -7.7629686e-05 -6.7809907e-05 -390.57868 0 Loop time of 0.660477 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.572714246 -390.578679826 -390.578679826 Force two-norm initial, final = 0.843571 1.86865e-07 Force max component initial, final = 0.79032 9.34113e-08 Final line search alpha, max atom move = 1 9.34113e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47175 | 0.47175 | 0.47175 | 0.0 | 71.43 Neigh | 0.098306 | 0.098306 | 0.098306 | 0.0 | 14.88 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 3.93 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.14 Other | | 0.0634 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 260 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147944 -390.62101 -390.62101 -219.77992 -133.70315 -20.349351 -505.28725 -390.62101 0 1148000 -390.62481 -390.62481 9.778515 45.234131 -40.741205 24.842619 -390.62481 0 1148100 -390.62493 -390.62493 -11.60044 -17.578745 -18.045053 0.82247943 -390.62493 0 1148200 -390.62495 -390.62495 1.712587 2.031058 2.2693363 0.83736657 -390.62495 0 1148300 -390.62495 -390.62495 0.27140724 0.059162823 0.22689622 0.52816268 -390.62495 0 1148400 -390.62495 -390.62495 -0.011193284 -0.036618842 0.024915489 -0.0218765 -390.62495 0 1148500 -390.62495 -390.62495 -0.024231149 -0.060815378 -0.00064493749 -0.011233132 -390.62495 0 1148600 -390.62495 -390.62495 0.0014134376 -5.7705758e-05 0.010178643 -0.0058806244 -390.62495 0 1148700 -390.62495 -390.62495 -2.534893e-05 -3.3925618e-06 -2.2739416e-05 -4.9914811e-05 -390.62495 0 1148800 -390.62495 -390.62495 -3.8417133e-07 -1.2472331e-06 1.7347065e-06 -1.6399874e-06 -390.62495 0 1148814 -390.62495 -390.62495 -1.1725921e-06 -1.4351431e-06 -1.2145474e-06 -8.6808588e-07 -390.62495 0 Loop time of 0.677334 on 1 procs for 870 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.621010833 -390.624953912 -390.624953912 Force two-norm initial, final = 0.651901 3.70734e-09 Force max component initial, final = 0.608112 1.72642e-09 Final line search alpha, max atom move = 1 1.72642e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54293 | 0.54293 | 0.54293 | 0.0 | 80.16 Neigh | 0.039997 | 0.039997 | 0.039997 | 0.0 | 5.91 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 3.48 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.14 Other | | 0.06971 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148814 -390.65368 -390.65368 -142.73235 -120.84713 18.436665 -325.78658 -390.65368 0 1148900 -390.65517 -390.65517 2.5375139 3.899018 1.4228148 2.2907088 -390.65517 0 1149000 -390.6552 -390.6552 -6.0410576 -5.09026 -11.806139 -1.2267743 -390.6552 0 1149100 -390.6552 -390.6552 -0.012134742 -0.080524579 -0.061035363 0.10515572 -390.6552 0 1149200 -390.6552 -390.6552 0.028003321 0.095752089 0.087302146 -0.099044272 -390.6552 0 1149300 -390.6552 -390.6552 -0.0034715873 0.0561202 -0.23377185 0.16723689 -390.6552 0 1149400 -390.6552 -390.6552 -0.021540284 -0.025410434 -0.0092146975 -0.029995722 -390.6552 0 1149500 -390.6552 -390.6552 -0.023699209 0.0044047781 -0.03240403 -0.043098375 -390.6552 0 1149600 -390.6552 -390.6552 -0.0011385302 -0.0018166049 7.943775e-05 -0.0016784235 -390.6552 0 1149700 -390.6552 -390.6552 -0.00056996467 -0.00080365991 -0.00044243061 -0.00046380347 -390.6552 0 1149800 -390.6552 -390.6552 -0.0012277353 -0.0015096637 -0.00010920453 -0.0020643378 -390.6552 0 1149900 -390.6552 -390.6552 -8.949959e-05 -8.2621497e-05 -8.9021306e-05 -9.6855968e-05 -390.6552 0 1150000 -390.6552 -390.6552 -2.9174376e-07 -3.713112e-07 -3.8719502e-07 -1.1672506e-07 -390.6552 0 1150015 -390.6552 -390.6552 -4.7438783e-09 1.2680981e-09 -1.8893288e-08 3.3935548e-09 -390.6552 0 Loop time of 0.969044 on 1 procs for 1201 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.653678451 -390.655204903 -390.655204903 Force two-norm initial, final = 0.432985 6.6135e-11 Force max component initial, final = 0.391943 2.27207e-11 Final line search alpha, max atom move = 1 2.27207e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79526 | 0.79526 | 0.79526 | 0.0 | 82.07 Neigh | 0.043187 | 0.043187 | 0.043187 | 0.0 | 4.46 Comm | 0.031412 | 0.031412 | 0.031412 | 0.0 | 3.24 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.13 Other | | 0.09771 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150015 -390.66611 -390.66611 -51.502828 -96.840469 58.405092 -116.07311 -390.66611 0 1150100 -390.66631 -390.66631 -2.9750621 -4.5992068 -5.3479106 1.0219311 -390.66631 0 1150200 -390.66632 -390.66632 -0.056928151 -0.040337353 -0.057122964 -0.073324135 -390.66632 0 1150300 -390.66632 -390.66632 -0.145794 -0.18478813 -0.1183265 -0.13426738 -390.66632 0 1150400 -390.66632 -390.66632 -0.15074521 -0.16177495 -0.13093341 -0.15952726 -390.66632 0 1150500 -390.66632 -390.66632 -0.0082933228 -0.010458067 -0.0057013814 -0.0087205199 -390.66632 0 1150600 -390.66632 -390.66632 -0.0016007904 -0.0028889995 -0.00059875456 -0.0013146171 -390.66632 0 1150700 -390.66632 -390.66632 -0.0001712302 -0.0001086119 -0.00021211265 -0.00019296604 -390.66632 0 1150800 -390.66632 -390.66632 -3.7706709e-06 -5.6283068e-06 -3.7428847e-06 -1.9408211e-06 -390.66632 0 1150864 -390.66632 -390.66632 4.9824436e-08 5.0813901e-08 5.0141673e-08 4.8517735e-08 -390.66632 0 Loop time of 0.629773 on 1 procs for 849 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.666107107 -390.666317764 -390.666317764 Force two-norm initial, final = 0.198934 1.07436e-10 Force max component initial, final = 0.139615 6.11236e-11 Final line search alpha, max atom move = 1 6.11236e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51361 | 0.51361 | 0.51361 | 0.0 | 81.56 Neigh | 0.0242 | 0.0242 | 0.0242 | 0.0 | 3.84 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 3.46 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.15 Other | | 0.06903 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150864 -390.65983 -390.65983 30.533674 -61.230706 85.761458 67.070271 -390.65983 0 1150900 -390.6599 -390.6599 6.0144116 6.8294522 6.5660284 4.6477541 -390.6599 0 1151000 -390.6599 -390.6599 -1.0002449 -1.3623588 -1.4699273 -0.16844856 -390.6599 0 1151100 -390.6599 -390.6599 -0.00057822736 -0.0056231263 -0.0044388816 0.0083273258 -390.6599 0 1151200 -390.6599 -390.6599 -0.0068901485 -0.0068480653 -0.0075318086 -0.0062905716 -390.6599 0 1151300 -390.6599 -390.6599 -0.00020990264 -0.00018989103 3.8699195e-05 -0.00047851609 -390.6599 0 1151400 -390.6599 -390.6599 -3.4668018e-05 -7.106134e-05 6.0020449e-06 -3.894476e-05 -390.6599 0 1151500 -390.6599 -390.6599 -6.195332e-06 -1.1312282e-05 -9.5283855e-06 2.254672e-06 -390.6599 0 1151595 -390.6599 -390.6599 2.7894618e-09 2.4326714e-08 -2.2937821e-08 6.9794922e-09 -390.6599 0 Loop time of 0.519576 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.659834307 -390.659904703 -390.659904703 Force two-norm initial, final = 0.151973 1.11962e-10 Force max component initial, final = 0.10315 2.92646e-11 Final line search alpha, max atom move = 1 2.92646e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43294 | 0.43294 | 0.43294 | 0.0 | 83.33 Neigh | 0.0099955 | 0.0099955 | 0.0099955 | 0.0 | 1.92 Comm | 0.017483 | 0.017483 | 0.017483 | 0.0 | 3.36 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.14 Other | | 0.05829 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151595 -390.64031 -390.64031 98.0694 -15.522973 100.08347 209.6477 -390.64031 0 1151600 -390.64068 -390.64068 -101.9602 -8.0594969 -218.58271 -79.238403 -390.64068 0 1151700 -390.64085 -390.64085 -0.97766453 0.89793194 0.16665164 -3.9975772 -390.64085 0 1151800 -390.64086 -390.64086 -0.56334673 -0.3030163 -0.7792679 -0.60775599 -390.64086 0 1151900 -390.64086 -390.64086 -0.27642579 -0.21412504 -0.30637676 -0.30877557 -390.64086 0 1152000 -390.64086 -390.64086 -0.0074303697 -0.005681665 -0.019183873 0.0025744292 -390.64086 0 1152100 -390.64086 -390.64086 -0.0056359461 -0.0060271578 -0.0037573573 -0.0071233232 -390.64086 0 1152200 -390.64086 -390.64086 -0.00098689965 -0.0023309636 -0.002210641 0.0015809057 -390.64086 0 1152300 -390.64086 -390.64086 -0.0091809558 -0.013811242 -0.0073202895 -0.0064113355 -390.64086 0 1152373 -390.64086 -390.64086 -0.0001013251 -0.00059352912 -0.00086308388 0.0011526377 -390.64086 0 Loop time of 0.556197 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.640313224 -390.640860857 -390.640860857 Force two-norm initial, final = 0.288783 1.90372e-06 Force max component initial, final = 0.252163 1.38625e-06 Final line search alpha, max atom move = 1 1.38625e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4495 | 0.4495 | 0.4495 | 0.0 | 80.82 Neigh | 0.027509 | 0.027509 | 0.027509 | 0.0 | 4.95 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 3.50 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.14 Other | | 0.0588 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152373 -390.61393 -390.61393 151.2491 39.728488 106.9882 307.03062 -390.61393 0 1152400 -390.61501 -390.61501 78.855821 78.339518 56.967364 101.26058 -390.61501 0 1152500 -390.61512 -390.61512 -10.32739 -10.940789 -9.0396225 -11.001759 -390.61512 0 1152600 -390.61515 -390.61515 0.36112987 0.53499288 -0.13857249 0.68696923 -390.61515 0 1152700 -390.61515 -390.61515 0.073778028 0.089726083 0.16416748 -0.032559483 -390.61515 0 1152800 -390.61515 -390.61515 -0.02440548 -0.22511508 0.33363915 -0.18174051 -390.61515 0 1152900 -390.61515 -390.61515 -0.022033308 -0.0070944883 -0.040087769 -0.018917667 -390.61515 0 1153000 -390.61515 -390.61515 -0.04400775 -0.046939756 -0.067678482 -0.017405014 -390.61515 0 1153100 -390.61515 -390.61515 0.00556098 0.014022275 0.010409187 -0.0077485215 -390.61515 0 1153200 -390.61515 -390.61515 0.012578213 0.018562493 -0.010990085 0.030162231 -390.61515 0 1153300 -390.61515 -390.61515 0.011048946 0.0098610824 0.0023952716 0.020890485 -390.61515 0 1153329 -390.61515 -390.61515 -0.011102975 -0.015558823 -0.0018698926 -0.01588021 -390.61515 0 Loop time of 0.716043 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.613930109 -390.615145738 -390.615145738 Force two-norm initial, final = 0.406968 3.15245e-05 Force max component initial, final = 0.369335 1.91006e-05 Final line search alpha, max atom move = 1 1.91006e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5709 | 0.5709 | 0.5709 | 0.0 | 79.73 Neigh | 0.042805 | 0.042805 | 0.042805 | 0.0 | 5.98 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 3.54 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.14 Other | | 0.07585 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153329 -390.58659 -390.58659 187.41985 105.5064 102.45733 354.29583 -390.58659 0 1153400 -390.58805 -390.58805 3.060158 5.979411 -3.1675173 6.3685802 -390.58805 0 1153500 -390.58812 -390.58812 -3.3555753 -2.2838233 -3.6398853 -4.1430172 -390.58812 0 1153600 -390.58813 -390.58813 1.1114257 0.96135014 1.231483 1.141444 -390.58813 0 1153700 -390.58813 -390.58813 -0.10885904 -0.091273228 -0.073598181 -0.16170571 -390.58813 0 1153800 -390.58813 -390.58813 -0.0029095953 -0.037884015 -0.048667617 0.077822845 -390.58813 0 1153900 -390.58813 -390.58813 0.00644195 -0.019146814 -0.030559352 0.069032016 -390.58813 0 1153966 -390.58813 -390.58813 -0.0020729174 -0.018633605 -0.012336659 0.024751511 -390.58813 0 Loop time of 0.496876 on 1 procs for 637 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.586589897 -390.588125861 -390.588125861 Force two-norm initial, final = 0.475317 4.04335e-05 Force max component initial, final = 0.426272 2.97778e-05 Final line search alpha, max atom move = 1 2.97778e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38253 | 0.38253 | 0.38253 | 0.0 | 76.99 Neigh | 0.044254 | 0.044254 | 0.044254 | 0.0 | 8.91 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 3.67 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.13 Other | | 0.05108 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 124 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153966 -390.56266 -390.56266 199.56517 173.19668 86.307448 339.19139 -390.56266 0 1154000 -390.56393 -390.56393 -70.829533 -59.068679 -33.153649 -120.26627 -390.56393 0 1154100 -390.56403 -390.56403 2.9966509 3.1124721 2.6888858 3.1885948 -390.56403 0 1154200 -390.56404 -390.56404 -0.29255014 -0.52382934 -0.34715955 -0.0066615244 -390.56404 0 1154300 -390.56404 -390.56404 -0.27094836 -0.24707463 -0.49059574 -0.075174721 -390.56404 0 1154400 -390.56404 -390.56404 -0.00224791 0.0066287108 -0.010886634 -0.0024858065 -390.56404 0 1154500 -390.56404 -390.56404 0.0037542068 0.002660362 0.0053763859 0.0032258725 -390.56404 0 1154600 -390.56404 -390.56404 0.0038451654 0.0043282114 -0.00061765219 0.0078249369 -390.56404 0 1154700 -390.56404 -390.56404 0.0013720788 0.0013351428 0.0016789978 0.0011020957 -390.56404 0 1154800 -390.56404 -390.56404 8.4061266e-07 7.258036e-07 1.0847355e-06 7.1129892e-07 -390.56404 0 1154900 -390.56404 -390.56404 2.7632823e-09 -2.3098029e-08 6.0662614e-09 2.5321615e-08 -390.56404 0 1154983 -390.56404 -390.56404 -7.9757227e-09 -6.2469181e-09 -8.0221459e-09 -9.6581042e-09 -390.56404 0 Loop time of 0.75998 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.562655767 -390.56404191 -390.56404191 Force two-norm initial, final = 0.481211 1.72843e-11 Force max component initial, final = 0.40821 1.16226e-11 Final line search alpha, max atom move = 1 1.16226e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6093 | 0.6093 | 0.6093 | 0.0 | 80.17 Neigh | 0.042108 | 0.042108 | 0.042108 | 0.0 | 5.54 Comm | 0.026589 | 0.026589 | 0.026589 | 0.0 | 3.50 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.14 Other | | 0.08075 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154983 -390.54466 -390.54466 224.51545 260.19975 80.724364 332.62224 -390.54466 0 1155000 -390.54562 -390.54562 -89.045549 -78.954501 -63.513248 -124.6689 -390.54562 0 1155100 -390.54603 -390.54603 5.1183021 -5.0003027 8.7639811 11.591228 -390.54603 0 1155200 -390.54608 -390.54608 1.8623145 -2.8495194 6.6652343 1.7712286 -390.54608 0 1155300 -390.54608 -390.54608 0.52005305 0.72921144 0.79586667 0.035081054 -390.54608 0 1155400 -390.54608 -390.54608 -0.45263456 -0.3156111 -0.7590818 -0.28321078 -390.54608 0 1155500 -390.54608 -390.54608 -0.12996803 -0.022894354 -0.18010761 -0.18690213 -390.54608 0 1155600 -390.54608 -390.54608 0.033017726 0.01790667 0.018613703 0.062532804 -390.54608 0 1155700 -390.54608 -390.54608 0.0053119555 0.10588072 0.005644261 -0.095589112 -390.54608 0 1155800 -390.54608 -390.54608 0.0004977925 0.0031518052 -0.0025283002 0.00086987249 -390.54608 0 1155900 -390.54608 -390.54608 0.00018695365 0.0004874671 0.0010670805 -0.00099368663 -390.54608 0 1156000 -390.54608 -390.54608 2.3395621e-05 0.00078738545 -0.0006114894 -0.00010570919 -390.54608 0 1156013 -390.54608 -390.54608 3.2767761e-05 -0.00053302759 0.00055205203 7.9278841e-05 -390.54608 0 Loop time of 0.753997 on 1 procs for 1030 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544657308 -390.546080536 -390.546080536 Force two-norm initial, final = 0.526231 1.22768e-06 Force max component initial, final = 0.400391 6.64936e-07 Final line search alpha, max atom move = 1 6.64936e-07 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60662 | 0.60662 | 0.60662 | 0.0 | 80.45 Neigh | 0.039504 | 0.039504 | 0.039504 | 0.0 | 5.24 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 3.50 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.14 Other | | 0.08025 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156013 -390.5352 -390.5352 182.41457 211.52682 58.6567 277.06019 -390.5352 0 1156100 -390.5359 -390.5359 22.290171 21.451657 18.590406 26.82845 -390.5359 0 1156200 -390.53592 -390.53592 -0.58077202 -0.48096809 -0.14139315 -1.1199548 -390.53592 0 1156300 -390.53592 -390.53592 0.06612998 0.062407954 0.11199235 0.02398964 -390.53592 0 1156400 -390.53592 -390.53592 0.021809197 -0.062790659 0.084789528 0.043428721 -390.53592 0 1156500 -390.53592 -390.53592 -0.044594861 -0.039632982 -0.04734777 -0.04680383 -390.53592 0 1156600 -390.53592 -390.53592 0.0020665378 0.00096069922 0.0046740897 0.00056482456 -390.53592 0 1156603 -390.53592 -390.53592 -0.0001599359 0.00016508986 -0.00048731974 -0.00015757781 -390.53592 0 Loop time of 0.434802 on 1 procs for 590 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53520395 -390.535923906 -390.535923906 Force two-norm initial, final = 0.431452 2.0369e-06 Force max component initial, final = 0.333628 5.87111e-07 Final line search alpha, max atom move = 1 5.87111e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33616 | 0.33616 | 0.33616 | 0.0 | 77.31 Neigh | 0.037221 | 0.037221 | 0.037221 | 0.0 | 8.56 Comm | 0.015909 | 0.015909 | 0.015909 | 0.0 | 3.66 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.05 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.14 Other | | 0.04472 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156603 -390.5266 -390.5266 66.545849 -1.7270334 24.322102 177.04248 -390.5266 0 1156700 -390.52682 -390.52682 1.4851917 2.5152175 -1.285882 3.2262395 -390.52682 0 1156800 -390.52682 -390.52682 -1.033834 -1.2707914 0.3777145 -2.2084251 -390.52682 0 1156900 -390.52682 -390.52682 0.27359727 -0.062979553 0.57737187 0.30639948 -390.52682 0 1157000 -390.52682 -390.52682 -0.016571063 -0.019848366 -0.046699488 0.016834666 -390.52682 0 1157100 -390.52682 -390.52682 -0.01250406 -0.010593275 0.0060576284 -0.032976534 -390.52682 0 1157200 -390.52682 -390.52682 0.0046790659 0.0051923273 0.0070656657 0.0017792047 -390.52682 0 1157300 -390.52682 -390.52682 0.0013043011 0.0038925809 0.0026855087 -0.0026651863 -390.52682 0 1157400 -390.52682 -390.52682 -2.065869e-06 1.5041005e-05 3.1515928e-05 -5.275454e-05 -390.52682 0 1157500 -390.52682 -390.52682 -3.7303482e-07 4.8407886e-07 -1.0481047e-06 -5.5507858e-07 -390.52682 0 1157600 -390.52682 -390.52682 1.5982904e-08 6.9997375e-09 3.9425407e-08 1.5235672e-09 -390.52682 0 1157607 -390.52682 -390.52682 3.7165029e-08 3.845324e-08 3.7757709e-08 3.5284139e-08 -390.52682 0 Loop time of 0.74896 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526596422 -390.526823554 -390.526823554 Force two-norm initial, final = 0.217538 7.81218e-11 Force max component initial, final = 0.213241 4.63233e-11 Final line search alpha, max atom move = 1 4.63233e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60986 | 0.60986 | 0.60986 | 0.0 | 81.43 Neigh | 0.028789 | 0.028789 | 0.028789 | 0.0 | 3.84 Comm | 0.026025 | 0.026025 | 0.026025 | 0.0 | 3.47 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.14 Other | | 0.08304 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157607 -390.51708 -390.51708 49.511453 3.3356712 11.304867 133.89382 -390.51708 0 1157700 -390.51717 -390.51717 1.9593004 2.2088902 -0.44575039 4.1147613 -390.51717 0 1157800 -390.51718 -390.51718 1.9823877 1.726242 2.8143968 1.4065244 -390.51718 0 1157900 -390.51718 -390.51718 -0.02845348 0.38039776 -1.0167 0.55094182 -390.51718 0 1158000 -390.51718 -390.51718 -0.0013267941 0.012360793 -0.024988502 0.0086473271 -390.51718 0 1158100 -390.51718 -390.51718 -0.043524574 -0.041713733 -0.063650943 -0.025209046 -390.51718 0 1158200 -390.51718 -390.51718 -0.037678532 -0.045053589 -0.027413148 -0.040568858 -390.51718 0 1158237 -390.51718 -390.51718 0.016639439 0.019430335 0.011820993 0.01866699 -390.51718 0 Loop time of 0.468703 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517080338 -390.517176465 -390.517176465 Force two-norm initial, final = 0.162681 5.16091e-05 Force max component initial, final = 0.161286 2.34083e-05 Final line search alpha, max atom move = 1 2.34083e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37139 | 0.37139 | 0.37139 | 0.0 | 79.24 Neigh | 0.029353 | 0.029353 | 0.029353 | 0.0 | 6.26 Comm | 0.017172 | 0.017172 | 0.017172 | 0.0 | 3.66 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.14 Other | | 0.05002 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158237 -390.5069 -390.5069 35.405442 5.679572 0.49734718 100.03941 -390.5069 0 1158300 -390.50695 -390.50695 -3.4728572 -4.2213892 -0.091983817 -6.1051986 -390.50695 0 1158400 -390.50696 -390.50696 -0.069210307 -0.10738189 0.0020627531 -0.10231179 -390.50696 0 1158500 -390.50696 -390.50696 -0.074414927 -0.23275775 0.0088748138 0.00063816 -390.50696 0 1158600 -390.50696 -390.50696 -0.088870619 -0.11715326 -0.089657039 -0.059801556 -390.50696 0 1158700 -390.50696 -390.50696 0.007737249 0.018435963 -0.0015785395 0.0063543235 -390.50696 0 1158800 -390.50696 -390.50696 0.015195585 0.018049765 -0.0020551657 0.029592155 -390.50696 0 1158900 -390.50696 -390.50696 0.0012747972 0.0011054178 0.0069315311 -0.0042125573 -390.50696 0 1159000 -390.50696 -390.50696 -0.0060709201 -0.010329981 -0.0058957492 -0.0019870304 -390.50696 0 1159100 -390.50696 -390.50696 -2.339255e-05 -3.1036244e-05 -3.4579365e-05 -4.5620418e-06 -390.50696 0 1159200 -390.50696 -390.50696 -3.0753444e-06 -1.1585237e-05 -3.2962175e-06 5.6554218e-06 -390.50696 0 1159300 -390.50696 -390.50696 -1.9403865e-08 -5.8970589e-09 -5.0125229e-08 -2.189307e-09 -390.50696 0 1159398 -390.50696 -390.50696 -2.0499882e-08 -2.2388763e-08 -2.1152419e-08 -1.7958465e-08 -390.50696 0 Loop time of 0.854393 on 1 procs for 1161 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506897933 -390.506957765 -390.506957765 Force two-norm initial, final = 0.121981 4.30124e-11 Force max component initial, final = 0.120513 2.69734e-11 Final line search alpha, max atom move = 1 2.69734e-11 Iterations, force evaluations = 1161 2321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71352 | 0.71352 | 0.71352 | 0.0 | 83.51 Neigh | 0.014179 | 0.014179 | 0.014179 | 0.0 | 1.66 Comm | 0.028888 | 0.028888 | 0.028888 | 0.0 | 3.38 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.14 Other | | 0.09635 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159398 -390.50003 -390.50003 -106.45783 -291.31444 -30.708388 2.6493448 -390.50003 0 1159400 -390.50012 -390.50012 -31.399972 -37.306971 -38.025584 -18.867363 -390.50012 0 1159500 -390.50038 -390.50038 0.68963814 0.36889748 0.72288238 0.97713455 -390.50038 0 1159600 -390.50038 -390.50038 0.00042184755 0.0061787271 -0.005327034 0.00041384953 -390.50038 0 1159700 -390.50038 -390.50038 -0.0010040245 0.0054167049 -0.0042536317 -0.0041751468 -390.50038 0 1159787 -390.50038 -390.50038 -0.010184675 -0.013778293 -0.010208371 -0.0065673608 -390.50038 0 Loop time of 0.281753 on 1 procs for 389 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500033561 -390.500377698 -390.500377698 Force two-norm initial, final = 0.356754 2.24536e-05 Force max component initial, final = 0.350956 1.66044e-05 Final line search alpha, max atom move = 1 1.66044e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23318 | 0.23318 | 0.23318 | 0.0 | 82.76 Neigh | 0.0075099 | 0.0075099 | 0.0075099 | 0.0 | 2.67 Comm | 0.0096071 | 0.0096071 | 0.0096071 | 0.0 | 3.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.15 Other | | 0.03094 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159787 -390.50083 -390.50083 -92.733307 -225.45908 -37.429281 -15.31156 -390.50083 0 1159800 -390.50121 -390.50121 -5.9969136 23.652667 -22.227184 -19.416224 -390.50121 0 1159900 -390.50123 -390.50123 -1.5696649 -1.6513691 -1.3594017 -1.6982238 -390.50123 0 1160000 -390.50123 -390.50123 -0.0039216168 0.014601522 0.16610081 -0.19246718 -390.50123 0 1160100 -390.50123 -390.50123 0.02573836 0.028275212 0.020778949 0.028160919 -390.50123 0 1160200 -390.50123 -390.50123 0.016562642 0.020061108 0.089726638 -0.06009982 -390.50123 0 1160300 -390.50123 -390.50123 -0.004921664 -0.013649968 -0.00040096875 -0.00071405498 -390.50123 0 1160400 -390.50123 -390.50123 -0.0031065133 -0.0034723255 -0.0050415685 -0.00080564591 -390.50123 0 1160500 -390.50123 -390.50123 -0.00031579538 -0.00036600211 -0.00035333255 -0.00022805149 -390.50123 0 1160600 -390.50123 -390.50123 -4.9004219e-05 -7.2386235e-05 -3.2322239e-05 -4.2304182e-05 -390.50123 0 1160700 -390.50123 -390.50123 1.6544314e-07 9.4868192e-07 -6.6631038e-07 2.1395789e-07 -390.50123 0 1160800 -390.50123 -390.50123 -2.3482094e-09 -9.6740014e-09 -3.7906621e-09 6.4200355e-09 -390.50123 0 1160900 -390.50123 -390.50123 2.5496597e-09 4.1460709e-09 1.6109476e-09 1.8919606e-09 -390.50123 0 1160948 -390.50123 -390.50123 4.9378697e-09 2.8882217e-09 1.0090794e-08 1.834593e-09 -390.50123 0 Loop time of 0.779809 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500829018 -390.501226486 -390.501226486 Force two-norm initial, final = 0.283698 1.287e-11 Force max component initial, final = 0.271571 1.21515e-11 Final line search alpha, max atom move = 1 1.21515e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65327 | 0.65327 | 0.65327 | 0.0 | 83.77 Neigh | 0.014084 | 0.014084 | 0.014084 | 0.0 | 1.81 Comm | 0.026374 | 0.026374 | 0.026374 | 0.0 | 3.38 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.03 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.15 Other | | 0.08466 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160948 -390.50681 -390.50681 -59.831958 -143.06276 -38.733755 2.3006388 -390.50681 0 1161000 -390.5072 -390.5072 0.2084264 0.83689983 0.028776139 -0.24039676 -390.5072 0 1161100 -390.5072 -390.5072 0.08738652 0.13370932 0.072984247 0.05546599 -390.5072 0 1161200 -390.5072 -390.5072 -0.0053401299 -0.016468597 -0.076730443 0.077178651 -390.5072 0 1161300 -390.5072 -390.5072 -0.00014319017 -0.00084325127 -0.00086712851 0.0012808093 -390.5072 0 1161400 -390.5072 -390.5072 -0.00051736814 0.0026906197 -0.0033497337 -0.00089299045 -390.5072 0 1161500 -390.5072 -390.5072 -0.00040030639 -0.00023165746 -0.00033300352 -0.0006362582 -390.5072 0 1161600 -390.5072 -390.5072 -0.0011198337 -0.0012707666 -0.0003960024 -0.0016927321 -390.5072 0 1161700 -390.5072 -390.5072 -0.00072727616 -0.0011789681 -0.00039887173 -0.00060398868 -390.5072 0 1161800 -390.5072 -390.5072 -4.1124007e-06 -2.3290092e-05 1.0189878e-05 7.6301182e-07 -390.5072 0 1161900 -390.5072 -390.5072 -2.08773e-08 -9.1104098e-08 -2.6488898e-07 2.9336117e-07 -390.5072 0 1162000 -390.5072 -390.5072 -3.3467854e-08 -1.0897604e-07 4.4161317e-09 4.1563464e-09 -390.5072 0 1162100 -390.5072 -390.5072 -3.5780384e-10 6.5201093e-09 -6.0444256e-09 -1.5490952e-09 -390.5072 0 1162164 -390.5072 -390.5072 2.6204411e-08 2.0877191e-08 2.098316e-08 3.6752883e-08 -390.5072 0 Loop time of 0.823138 on 1 procs for 1216 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506807242 -390.507201367 -390.507201367 Force two-norm initial, final = 0.190974 5.68763e-11 Force max component initial, final = 0.172297 4.42544e-11 Final line search alpha, max atom move = 1 4.42544e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69273 | 0.69273 | 0.69273 | 0.0 | 84.16 Neigh | 0.010852 | 0.010852 | 0.010852 | 0.0 | 1.32 Comm | 0.027478 | 0.027478 | 0.027478 | 0.0 | 3.34 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.03 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.14 Other | | 0.09067 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162164 -390.51558 -390.51558 -16.168779 -66.640567 -33.122428 51.256658 -390.51558 0 1162200 -390.51586 -390.51586 0.61507278 0.91295988 0.4608941 0.47136436 -390.51586 0 1162300 -390.51586 -390.51586 -0.72096676 -0.76354092 -1.4310143 0.031654917 -390.51586 0 1162400 -390.51586 -390.51586 -0.25453329 -0.018975465 -0.33417666 -0.41044773 -390.51586 0 1162487 -390.51586 -390.51586 -0.055559212 -0.062891166 -0.080423087 -0.023363383 -390.51586 0 Loop time of 0.263316 on 1 procs for 323 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515578966 -390.515857681 -390.515857681 Force two-norm initial, final = 0.124769 0.000126891 Force max component initial, final = 0.080252 9.68505e-05 Final line search alpha, max atom move = 1 9.68505e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21369 | 0.21369 | 0.21369 | 0.0 | 81.16 Neigh | 0.010946 | 0.010946 | 0.010946 | 0.0 | 4.16 Comm | 0.0091553 | 0.0091553 | 0.0091553 | 0.0 | 3.48 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.16 Other | | 0.02903 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162487 -390.52448 -390.52448 40.097746 4.6911506 -22.785903 138.38799 -390.52448 0 1162500 -390.52465 -390.52465 -27.883663 -61.611118 -25.562948 3.5230752 -390.52465 0 1162600 -390.5247 -390.5247 0.16299319 3.1883429 -0.79163205 -1.9077313 -390.5247 0 1162700 -390.5247 -390.5247 0.11713767 0.16375084 0.12759167 0.060070498 -390.5247 0 1162800 -390.5247 -390.5247 -0.011648002 -0.077818306 0.0046258548 0.038248444 -390.5247 0 1162900 -390.5247 -390.5247 -0.040381247 -0.046981797 0.049833235 -0.12399518 -390.5247 0 1162968 -390.5247 -390.5247 0.0092168583 0.0025907889 0.022528715 0.0025310709 -390.5247 0 Loop time of 0.3775 on 1 procs for 481 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.52447643 -390.524701997 -390.524701997 Force two-norm initial, final = 0.174982 3.13259e-05 Force max component initial, final = 0.16665 2.71346e-05 Final line search alpha, max atom move = 1 2.71346e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28791 | 0.28791 | 0.28791 | 0.0 | 76.27 Neigh | 0.035637 | 0.035637 | 0.035637 | 0.0 | 9.44 Comm | 0.014263 | 0.014263 | 0.014263 | 0.0 | 3.78 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.13 Other | | 0.03913 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162968 -390.53125 -390.53125 87.389585 58.606602 -10.069167 213.63132 -390.53125 0 1163000 -390.53142 -390.53142 -56.956122 -71.486568 -62.015421 -37.366376 -390.53142 0 1163100 -390.53152 -390.53152 -2.2832446 -0.16993067 -4.3780563 -2.3017469 -390.53152 0 1163200 -390.53153 -390.53153 -0.8125564 -1.3772509 0.18288468 -1.243303 -390.53153 0 1163300 -390.53153 -390.53153 -0.17412961 -0.46263013 -0.044893535 -0.014865155 -390.53153 0 1163400 -390.53153 -390.53153 -0.73018689 -1.1304033 -0.97504059 -0.085116798 -390.53153 0 1163500 -390.53153 -390.53153 -0.007562913 0.013922697 -0.018148178 -0.018463258 -390.53153 0 1163600 -390.53153 -390.53153 -0.00019320442 -0.0019529584 0.003584877 -0.0022115319 -390.53153 0 1163610 -390.53153 -390.53153 -0.0070954496 -0.031316065 0.023218211 -0.013188495 -390.53153 0 Loop time of 0.49807 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531248015 -390.531528514 -390.531528514 Force two-norm initial, final = 0.268783 4.97898e-05 Force max component initial, final = 0.257276 3.77198e-05 Final line search alpha, max atom move = 1 3.77198e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38913 | 0.38913 | 0.38913 | 0.0 | 78.13 Neigh | 0.036852 | 0.036852 | 0.036852 | 0.0 | 7.40 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 3.63 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.14 Other | | 0.05315 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163610 -390.53084 -390.53084 0.21198968 20.408487 -18.391055 -1.3814637 -390.53084 0 1163700 -390.53084 -390.53084 -0.027135818 -0.002595567 -0.043964173 -0.034847714 -390.53084 0 1163800 -390.53084 -390.53084 -0.0016578175 0.00052472865 -0.0019481684 -0.0035500127 -390.53084 0 1163900 -390.53084 -390.53084 -0.0012989097 -0.0027297813 0.00049465996 -0.0016616078 -390.53084 0 1164000 -390.53084 -390.53084 -0.0050176166 -0.0016795375 -0.0023978282 -0.010975484 -390.53084 0 1164100 -390.53084 -390.53084 -0.00055927312 -0.00067815051 -0.00075164584 -0.000248023 -390.53084 0 1164195 -390.53084 -390.53084 3.7997753e-05 4.1470595e-05 5.0074109e-05 2.2448555e-05 -390.53084 0 Loop time of 0.424714 on 1 procs for 585 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530841157 -390.530842724 -390.530842724 Force two-norm initial, final = 0.0333359 8.71788e-08 Force max component initial, final = 0.0245816 6.03146e-08 Final line search alpha, max atom move = 1 6.03146e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35943 | 0.35943 | 0.35943 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 3.40 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.16 Other | | 0.05009 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164195 -390.52033 -390.52033 -69.184697 -15.07853 -25.714019 -166.76154 -390.52033 0 1164200 -390.52037 -390.52037 -39.833143 -24.048102 -22.013731 -73.437596 -390.52037 0 1164300 -390.52057 -390.52057 -5.2904074 -7.4705788 -3.7816138 -4.6190295 -390.52057 0 1164400 -390.52058 -390.52058 1.3304614 0.28814379 2.0605804 1.64266 -390.52058 0 1164500 -390.52058 -390.52058 0.14671895 0.37446906 0.086619742 -0.020931956 -390.52058 0 1164600 -390.52058 -390.52058 -0.049930508 -0.037471297 -0.051360158 -0.060960069 -390.52058 0 1164700 -390.52058 -390.52058 0.06238528 0.088684719 0.069137049 0.029334071 -390.52058 0 1164800 -390.52058 -390.52058 0.0035258284 -0.00362336 0.025812944 -0.011612099 -390.52058 0 1164900 -390.52058 -390.52058 0.0018957901 0.0015975371 0.0022230334 0.0018667998 -390.52058 0 1165000 -390.52058 -390.52058 0.0011429573 -0.00079563338 0.0049748514 -0.00075034624 -390.52058 0 1165100 -390.52058 -390.52058 0.00014575204 0.00035380484 0.00031900539 -0.00023555412 -390.52058 0 1165129 -390.52058 -390.52058 -0.0004901085 -0.00037898017 -0.00060280296 -0.00048854238 -390.52058 0 Loop time of 0.648259 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.52033389 -390.520578529 -390.520578529 Force two-norm initial, final = 0.207321 1.05566e-06 Force max component initial, final = 0.200861 7.25932e-07 Final line search alpha, max atom move = 1 7.25932e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53564 | 0.53564 | 0.53564 | 0.0 | 82.63 Neigh | 0.016896 | 0.016896 | 0.016896 | 0.0 | 2.61 Comm | 0.022317 | 0.022317 | 0.022317 | 0.0 | 3.44 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.14 Other | | 0.07228 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165129 -390.50044 -390.50044 12.468196 35.376095 -1.2280028 3.2564941 -390.50044 0 1165200 -390.5011 -390.5011 2.0725592 -2.9673782 7.9220843 1.2629715 -390.5011 0 1165300 -390.5011 -390.5011 0.047128506 0.28110556 -0.085204865 -0.054515172 -390.5011 0 1165400 -390.5011 -390.5011 0.015267903 0.0041327736 0.012976012 0.028694923 -390.5011 0 1165454 -390.5011 -390.5011 0.026539588 0.054344773 0.040950829 -0.015676838 -390.5011 0 Loop time of 0.222958 on 1 procs for 325 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500439219 -390.50110232 -390.50110232 Force two-norm initial, final = 0.098878 9.97097e-05 Force max component initial, final = 0.0426041 6.54503e-05 Final line search alpha, max atom move = 1 6.54503e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1854 | 0.1854 | 0.1854 | 0.0 | 83.15 Neigh | 0.0049212 | 0.0049212 | 0.0049212 | 0.0 | 2.21 Comm | 0.0076334 | 0.0076334 | 0.0076334 | 0.0 | 3.42 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.15 Other | | 0.02462 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165454 -390.47076 -390.47076 103.35411 78.618981 28.149837 203.2935 -390.47076 0 1165500 -390.47286 -390.47286 11.343933 8.4196215 25.274818 0.33736078 -390.47286 0 1165600 -390.47295 -390.47295 25.458808 18.799151 50.016509 7.5607655 -390.47295 0 1165700 -390.47295 -390.47295 0.23723477 0.049679852 0.091467366 0.57055708 -390.47295 0 1165800 -390.47295 -390.47295 0.078445726 0.36405139 -0.23416228 0.10544807 -390.47295 0 1165900 -390.47295 -390.47295 -0.15787476 -0.29483972 -0.22644334 0.047658795 -390.47295 0 1166000 -390.47295 -390.47295 -0.0075332932 -0.056135905 0.10712715 -0.073591124 -390.47295 0 1166100 -390.47295 -390.47295 0.0071468756 0.027724699 -0.024158269 0.017874197 -390.47295 0 1166129 -390.47295 -390.47295 0.00080163129 0.0003191266 0.0018892131 0.00019655418 -390.47295 0 Loop time of 0.473613 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.470761171 -390.472954794 -390.472954794 Force two-norm initial, final = 0.302989 3.96187e-06 Force max component initial, final = 0.244843 2.27588e-06 Final line search alpha, max atom move = 1 2.27588e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37126 | 0.37126 | 0.37126 | 0.0 | 78.39 Neigh | 0.035266 | 0.035266 | 0.035266 | 0.0 | 7.45 Comm | 0.017159 | 0.017159 | 0.017159 | 0.0 | 3.62 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.13 Other | | 0.04915 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166129 -390.43611 -390.43611 175.11228 112.83364 60.856367 351.64685 -390.43611 0 1166200 -390.43977 -390.43977 8.898096 35.058095 9.8772254 -18.241032 -390.43977 0 1166300 -390.43987 -390.43987 3.0868207 2.6840538 13.52132 -6.9449114 -390.43987 0 1166400 -390.43988 -390.43988 2.4695959 3.5816361 1.5266529 2.3004986 -390.43988 0 1166500 -390.43988 -390.43988 0.36708845 0.56681364 0.53882293 -0.0043712334 -390.43988 0 1166600 -390.43988 -390.43988 0.24347124 0.40778211 0.1599356 0.162696 -390.43988 0 1166700 -390.43989 -390.43989 0.10202195 0.25627097 0.085432162 -0.035637278 -390.43989 0 1166800 -390.43989 -390.43989 0.03634368 0.056297433 0.020120009 0.032613599 -390.43989 0 1166900 -390.43989 -390.43989 0.0031984145 -0.0029087928 0.0052040475 0.0072999888 -390.43989 0 1166958 -390.43989 -390.43989 0.01467539 0.011524328 0.011821084 0.020680757 -390.43989 0 Loop time of 0.628495 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436111935 -390.439885189 -390.439885189 Force two-norm initial, final = 0.489005 3.4926e-05 Force max component initial, final = 0.423613 2.49115e-05 Final line search alpha, max atom move = 1 2.49115e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48096 | 0.48096 | 0.48096 | 0.0 | 76.53 Neigh | 0.05732 | 0.05732 | 0.05732 | 0.0 | 9.12 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 3.75 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.04 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.13 Other | | 0.06559 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 154 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166958 -390.40186 -390.40186 233.02914 149.84663 95.107068 454.13373 -390.40186 0 1167000 -390.4064 -390.4064 -34.438276 -50.506115 -44.200159 -8.608555 -390.4064 0 1167100 -390.40665 -390.40665 -9.3170061 -11.769643 -4.2008355 -11.98054 -390.40665 0 1167200 -390.40673 -390.40673 2.2927908 0.042393086 3.2802704 3.5557088 -390.40673 0 1167300 -390.40673 -390.40673 -1.0711777 -2.4107204 0.085163876 -0.88797651 -390.40673 0 1167400 -390.40674 -390.40674 0.6809203 0.71269957 0.74898322 0.58107812 -390.40674 0 1167500 -390.40674 -390.40674 0.077219391 0.01920896 0.1687806 0.043668616 -390.40674 0 1167600 -390.40674 -390.40674 -0.058379306 0.017748466 0.041631495 -0.23451788 -390.40674 0 1167700 -390.40674 -390.40674 -0.025798126 -0.03489166 -0.051392583 0.0088898636 -390.40674 0 1167800 -390.40674 -390.40674 -0.018563613 -0.022389214 -0.031689882 -0.001611743 -390.40674 0 1167900 -390.40674 -390.40674 -0.0015635079 -0.0027823919 -0.0014529969 -0.00045513493 -390.40674 0 1168000 -390.40674 -390.40674 -0.001937691 -0.0018375426 -0.0023461709 -0.0016293594 -390.40674 0 1168100 -390.40674 -390.40674 -0.00021365642 -0.00029297496 -0.00032002593 -2.796836e-05 -390.40674 0 1168200 -390.40674 -390.40674 -0.00082959497 -0.00076351138 -0.0012812795 -0.00044399404 -390.40674 0 1168300 -390.40674 -390.40674 -9.7490758e-05 -0.00017467405 -6.3678964e-05 -5.4119261e-05 -390.40674 0 1168400 -390.40674 -390.40674 2.4300073e-06 1.2874122e-05 -6.3287698e-06 7.4466977e-07 -390.40674 0 1168500 -390.40674 -390.40674 9.206656e-08 -1.01857e-06 9.1302991e-07 3.8173978e-07 -390.40674 0 1168600 -390.40674 -390.40674 -8.3402066e-08 -7.350712e-08 -5.7945749e-08 -1.1875333e-07 -390.40674 0 1168615 -390.40674 -390.40674 1.49363e-08 -2.2245434e-10 1.9297473e-09 4.3101608e-08 -390.40674 0 Loop time of 1.21066 on 1 procs for 1657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401861977 -390.40673584 -390.40673584 Force two-norm initial, final = 0.626321 5.29669e-11 Force max component initial, final = 0.547266 5.19378e-11 Final line search alpha, max atom move = 1 5.19378e-11 Iterations, force evaluations = 1657 3314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97759 | 0.97759 | 0.97759 | 0.0 | 80.75 Neigh | 0.055904 | 0.055904 | 0.055904 | 0.0 | 4.62 Comm | 0.042813 | 0.042813 | 0.042813 | 0.0 | 3.54 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.03 Modify | 0.0017164 | 0.0017164 | 0.0017164 | 0.0 | 0.14 Other | | 0.1323 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 154 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168615 -390.3727 -390.3727 277.31841 197.74533 130.4231 503.7868 -390.3727 0 1168700 -390.37787 -390.37787 23.963954 18.089645 33.513959 20.288259 -390.37787 0 1168800 -390.37801 -390.37801 -9.3217563 -28.437802 9.2426169 -8.770084 -390.37801 0 1168900 -390.37805 -390.37805 -5.5702218 -5.7180239 -4.9229733 -6.0696684 -390.37805 0 1169000 -390.37805 -390.37805 0.41496983 0.46723333 0.41099539 0.36668078 -390.37805 0 1169100 -390.37805 -390.37805 -0.10133582 -0.11639026 -0.10341114 -0.084206041 -390.37805 0 1169200 -390.37805 -390.37805 -0.13534815 -0.13985038 -0.22685295 -0.039341118 -390.37805 0 1169300 -390.37805 -390.37805 0.0070393702 0.11491092 -0.09509815 0.0013053391 -390.37805 0 1169400 -390.37805 -390.37805 0.009893452 -0.041598007 0.068515859 0.0027625042 -390.37805 0 1169500 -390.37805 -390.37805 0.0018728202 0.0063885333 -0.0020327729 0.0012627001 -390.37805 0 1169600 -390.37805 -390.37805 -0.0003327714 -0.0018576648 0.00039434721 0.0004650034 -390.37805 0 1169700 -390.37805 -390.37805 0.00012132319 -0.00024097472 0.00035645313 0.00024849115 -390.37805 0 1169800 -390.37805 -390.37805 1.2991689e-05 1.1942591e-05 9.4176478e-05 -6.7144003e-05 -390.37805 0 1169900 -390.37805 -390.37805 -1.0736449e-07 -2.2854004e-07 1.9142001e-06 -2.0077535e-06 -390.37805 0 1170000 -390.37805 -390.37805 2.7679005e-08 3.1316697e-08 2.2516076e-08 2.9204241e-08 -390.37805 0 1170016 -390.37805 -390.37805 3.6156832e-09 8.928487e-09 2.676237e-09 -7.5767424e-10 -390.37805 0 Loop time of 1.0211 on 1 procs for 1401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372700314 -390.378052531 -390.378052531 Force two-norm initial, final = 0.707535 1.97631e-11 Force max component initial, final = 0.607357 1.07693e-11 Final line search alpha, max atom move = 1 1.07693e-11 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8285 | 0.8285 | 0.8285 | 0.0 | 81.14 Neigh | 0.040452 | 0.040452 | 0.040452 | 0.0 | 3.96 Comm | 0.036541 | 0.036541 | 0.036541 | 0.0 | 3.58 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.03 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.14 Other | | 0.1139 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170016 -390.35143 -390.35143 239.85784 136.44832 102.56339 480.5618 -390.35143 0 1170100 -390.3557 -390.3557 6.057302 23.150742 -1.8246541 -3.1541821 -390.3557 0 1170200 -390.3558 -390.3558 0.97586814 4.9090965 -1.9017236 -0.079768473 -390.3558 0 1170300 -390.35581 -390.35581 0.54280952 1.4845226 -0.047672205 0.19157812 -390.35581 0 1170400 -390.35581 -390.35581 0.62167388 0.2276602 1.0059597 0.63140176 -390.35581 0 1170500 -390.35581 -390.35581 -0.016417847 -0.41380378 0.12456332 0.23998692 -390.35581 0 1170600 -390.35581 -390.35581 0.095782205 -0.06993841 0.1829207 0.17436432 -390.35581 0 1170700 -390.35581 -390.35581 0.031201099 0.03801063 0.027276776 0.028315892 -390.35581 0 1170800 -390.35581 -390.35581 0.003666151 0.051445116 -0.048934331 0.0084876679 -390.35581 0 1170900 -390.35581 -390.35581 -4.3180735e-05 -0.00030264085 8.1242646e-05 9.1855997e-05 -390.35581 0 1171000 -390.35581 -390.35581 7.4556617e-05 -0.00025715838 5.8795228e-05 0.000422033 -390.35581 0 1171020 -390.35581 -390.35581 2.9016593e-05 0.00030844502 -0.00038189309 0.00016049785 -390.35581 0 Loop time of 0.739702 on 1 procs for 1004 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351425698 -390.355806498 -390.355806498 Force two-norm initial, final = 0.649457 7.06661e-07 Force max component initial, final = 0.57965 4.60818e-07 Final line search alpha, max atom move = 1 4.60818e-07 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58687 | 0.58687 | 0.58687 | 0.0 | 79.34 Neigh | 0.044686 | 0.044686 | 0.044686 | 0.0 | 6.04 Comm | 0.026793 | 0.026793 | 0.026793 | 0.0 | 3.62 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.14 Other | | 0.08009 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171020 -390.33172 -390.33172 166.61174 32.049025 56.159725 411.62648 -390.33172 0 1171100 -390.3348 -390.3348 -22.283735 15.550882 -39.752192 -42.649894 -390.3348 0 1171200 -390.33491 -390.33491 6.7068911 4.7492583 8.3790794 6.9923356 -390.33491 0 1171300 -390.33494 -390.33494 0.98465145 0.73843877 1.3632395 0.85227606 -390.33494 0 1171400 -390.33494 -390.33494 0.87211543 0.71181952 1.0378768 0.86664993 -390.33494 0 1171500 -390.33494 -390.33494 -0.4084572 -0.048958777 -0.14109149 -1.0353213 -390.33494 0 1171600 -390.33494 -390.33494 0.16186987 0.20019155 -0.06488884 0.35030691 -390.33494 0 1171700 -390.33494 -390.33494 0.57518016 0.84214294 -0.12738847 1.010786 -390.33494 0 1171711 -390.33494 -390.33494 -0.023654025 -0.026587498 -0.027204269 -0.017170307 -390.33494 0 Loop time of 0.516382 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331720254 -390.334941949 -390.334941949 Force two-norm initial, final = 0.533925 5.9236e-05 Force max component initial, final = 0.496693 3.2837e-05 Final line search alpha, max atom move = 1 3.2837e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37222 | 0.37222 | 0.37222 | 0.0 | 72.08 Neigh | 0.072843 | 0.072843 | 0.072843 | 0.0 | 14.11 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 4.01 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.13 Other | | 0.04981 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 200 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171711 -390.31295 -390.31295 161.72976 37.589038 63.549964 384.05027 -390.31295 0 1171800 -390.31556 -390.31556 -2.1072269 -8.7666844 4.8949774 -2.4499738 -390.31556 0 1171900 -390.3156 -390.3156 -2.676317 13.657223 -7.2432793 -14.442895 -390.3156 0 1172000 -390.31561 -390.31561 -4.7356361 -4.4645503 -5.1233391 -4.6190188 -390.31561 0 1172100 -390.31562 -390.31562 4.0900178 5.0446327 4.1097558 3.1156648 -390.31562 0 1172200 -390.31563 -390.31563 0.64522505 0.76062756 0.54405143 0.63099617 -390.31563 0 1172300 -390.31563 -390.31563 -0.68650676 -1.521062 -0.22000258 -0.31845574 -390.31563 0 1172400 -390.31563 -390.31563 0.058002356 0.13701125 0.0017423008 0.035253517 -390.31563 0 1172500 -390.31563 -390.31563 0.04696649 0.047510792 0.053102784 0.040285894 -390.31563 0 1172600 -390.31563 -390.31563 -0.034975926 -0.028667952 -0.025632038 -0.050627789 -390.31563 0 1172700 -390.31563 -390.31563 0.0024327007 0.0039333778 -0.0011635668 0.004528291 -390.31563 0 1172800 -390.31563 -390.31563 0.00010364492 7.7123416e-05 -6.253651e-05 0.00029634786 -390.31563 0 1172900 -390.31563 -390.31563 -1.3473717e-05 -2.7240079e-05 3.2072118e-06 -1.6388284e-05 -390.31563 0 1173000 -390.31563 -390.31563 -3.8235033e-06 -4.7360227e-06 -3.8448698e-06 -2.8896174e-06 -390.31563 0 1173045 -390.31563 -390.31563 3.4713897e-08 1.6837481e-07 -4.2152018e-08 -2.2081106e-08 -390.31563 0 Loop time of 1.03183 on 1 procs for 1334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312952565 -390.315633249 -390.315633249 Force two-norm initial, final = 0.49992 2.71708e-10 Force max component initial, final = 0.463573 2.03313e-10 Final line search alpha, max atom move = 1 2.03313e-10 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76873 | 0.76873 | 0.76873 | 0.0 | 74.50 Neigh | 0.11513 | 0.11513 | 0.11513 | 0.0 | 11.16 Comm | 0.039658 | 0.039658 | 0.039658 | 0.0 | 3.84 Output | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.08 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.13 Other | | 0.1062 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 296 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173045 -390.31704 -390.31704 0.28476522 1.1193407 16.709066 -16.974111 -390.31704 0 1173100 -390.31705 -390.31705 -1.0497243 -1.6193339 -0.9752448 -0.55459432 -390.31705 0 1173200 -390.31705 -390.31705 0.0084138785 0.028927103 -0.052288695 0.048603227 -390.31705 0 1173300 -390.31705 -390.31705 -0.029436769 -0.019392564 -0.026971974 -0.04194577 -390.31705 0 1173398 -390.31705 -390.31705 0.003416867 0.0095049831 0.0027265436 -0.0019809257 -390.31705 0 Loop time of 0.235308 on 1 procs for 353 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317041488 -390.317047154 -390.317047154 Force two-norm initial, final = 0.0298064 1.26665e-05 Force max component initial, final = 0.0204949 1.14765e-05 Final line search alpha, max atom move = 1 1.14765e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1967 | 0.1967 | 0.1967 | 0.0 | 83.59 Neigh | 0.0037553 | 0.0037553 | 0.0037553 | 0.0 | 1.60 Comm | 0.0080383 | 0.0080383 | 0.0080383 | 0.0 | 3.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.16 Other | | 0.02638 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173398 -390.2979 -390.2979 159.43538 52.343718 76.271202 349.69122 -390.2979 0 1173400 -390.29799 -390.29799 -55.008893 50.540056 -18.408643 -197.15809 -390.29799 0 1173500 -390.29996 -390.29996 -4.7176692 -3.1579606 -5.2727995 -5.7222476 -390.29996 0 1173600 -390.30001 -390.30001 -0.81480966 -0.41155901 -0.97960209 -1.0532679 -390.30001 0 1173700 -390.30001 -390.30001 6.218383 2.6278644 7.7711877 8.256097 -390.30001 0 1173800 -390.30001 -390.30001 -0.25941748 0.45285447 -0.45636418 -0.77474273 -390.30001 0 1173900 -390.30001 -390.30001 1.7110539 0.78559256 2.0362293 2.3113398 -390.30001 0 1174000 -390.30001 -390.30001 -0.77770405 -0.74457927 -0.70204692 -0.88648595 -390.30001 0 1174100 -390.30001 -390.30001 -0.019876064 -0.022925068 -0.046130615 0.009427492 -390.30001 0 1174200 -390.30001 -390.30001 0.048543207 0.04370784 0.075937724 0.025984056 -390.30001 0 1174300 -390.30001 -390.30001 -0.0056408399 -0.0051991955 -0.0010874301 -0.010635894 -390.30001 0 1174400 -390.30001 -390.30001 -0.0076992364 -0.0016404066 -0.015756241 -0.005701062 -390.30001 0 1174500 -390.30001 -390.30001 0.00554981 0.019889222 0.0057069794 -0.0089467715 -390.30001 0 1174600 -390.30001 -390.30001 0.0013721971 0.0030262981 0.00082507121 0.00026522214 -390.30001 0 1174631 -390.30001 -390.30001 -0.00087657014 -0.0017790568 -0.0017545574 0.00090390369 -390.30001 0 Loop time of 0.926519 on 1 procs for 1233 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.297903063 -390.30001101 -390.30001101 Force two-norm initial, final = 0.460848 4.87826e-06 Force max component initial, final = 0.422224 2.14875e-06 Final line search alpha, max atom move = 1 2.14875e-06 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71382 | 0.71382 | 0.71382 | 0.0 | 77.04 Neigh | 0.079084 | 0.079084 | 0.079084 | 0.0 | 8.54 Comm | 0.034554 | 0.034554 | 0.034554 | 0.0 | 3.73 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.03 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.14 Other | | 0.09753 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 202 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174631 -390.28415 -390.28415 158.83705 73.608339 89.82556 313.07726 -390.28415 0 1174700 -390.2857 -390.2857 28.575119 54.591795 34.513462 -3.3798993 -390.2857 0 1174800 -390.28577 -390.28577 -1.9504054 -5.5976971 -1.2892762 1.0357571 -390.28577 0 1174900 -390.28578 -390.28578 1.4744235 14.618077 -0.54730134 -9.6475048 -390.28578 0 1175000 -390.28579 -390.28579 -0.76162518 3.3203572 -2.9450004 -2.6602323 -390.28579 0 1175100 -390.28579 -390.28579 1.2311975 1.2722767 1.7276638 0.6936519 -390.28579 0 1175200 -390.28579 -390.28579 0.039812543 -0.021477744 0.010323356 0.13059202 -390.28579 0 1175300 -390.28579 -390.28579 0.019994309 -0.15653298 0.0480391 0.16847681 -390.28579 0 1175400 -390.28579 -390.28579 0.016412565 0.028743512 0.011727315 0.008766869 -390.28579 0 1175500 -390.28579 -390.28579 0.013358527 0.026953186 0.014101538 -0.00097914378 -390.28579 0 1175600 -390.28579 -390.28579 -0.0012706883 -0.0014281988 -0.0030872183 0.00070335232 -390.28579 0 1175700 -390.28579 -390.28579 -0.00071735007 -0.0015500042 -0.0008353345 0.00023328854 -390.28579 0 1175800 -390.28579 -390.28579 -0.0012411505 -0.0024401445 -0.0011094858 -0.00017382123 -390.28579 0 1175839 -390.28579 -390.28579 -0.0002726044 -0.00035703611 -0.00027812281 -0.00018265427 -390.28579 0 Loop time of 0.912867 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.284145834 -390.285793053 -390.285793053 Force two-norm initial, final = 0.42336 6.94369e-07 Force max component initial, final = 0.378117 4.31344e-07 Final line search alpha, max atom move = 1 4.31344e-07 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70078 | 0.70078 | 0.70078 | 0.0 | 76.77 Neigh | 0.080785 | 0.080785 | 0.080785 | 0.0 | 8.85 Comm | 0.034561 | 0.034561 | 0.034561 | 0.0 | 3.79 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.14 Other | | 0.09524 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 228 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175839 -390.27391 -390.27391 156.70728 100.94106 102.17536 267.00543 -390.27391 0 1175900 -390.27503 -390.27503 -1.8630788 20.418921 -4.4187071 -21.58945 -390.27503 0 1176000 -390.27509 -390.27509 5.6129908 14.838566 4.1631996 -2.1627936 -390.27509 0 1176100 -390.2751 -390.2751 1.6294981 2.7451777 1.5108167 0.63249995 -390.2751 0 1176200 -390.2751 -390.2751 0.76749584 -0.38961171 0.93358175 1.7585175 -390.2751 0 1176300 -390.2751 -390.2751 1.1122697 1.1353043 1.5789678 0.62253722 -390.2751 0 1176400 -390.2751 -390.2751 0.44922405 0.58891089 0.51516441 0.24359685 -390.2751 0 1176500 -390.2751 -390.2751 -0.073727314 -0.07253394 -0.11367567 -0.034972326 -390.2751 0 1176600 -390.2751 -390.2751 -0.073757692 -0.153187 0.014313228 -0.082399301 -390.2751 0 1176700 -390.2751 -390.2751 -0.0046368119 -0.0031984863 -0.007135869 -0.0035760805 -390.2751 0 1176800 -390.2751 -390.2751 -0.0014406148 -0.0071879011 0.0010286633 0.0018373935 -390.2751 0 1176900 -390.2751 -390.2751 0.0051992881 -0.019488279 0.004537523 0.03054862 -390.2751 0 1176921 -390.2751 -390.2751 -0.0018480445 -0.0056621974 -0.0049384268 0.0050564907 -390.2751 0 Loop time of 0.825913 on 1 procs for 1082 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273908547 -390.275101583 -390.275101583 Force two-norm initial, final = 0.381986 1.26221e-05 Force max component initial, final = 0.322571 6.84218e-06 Final line search alpha, max atom move = 1 6.84218e-06 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63178 | 0.63178 | 0.63178 | 0.0 | 76.49 Neigh | 0.075541 | 0.075541 | 0.075541 | 0.0 | 9.15 Comm | 0.030948 | 0.030948 | 0.030948 | 0.0 | 3.75 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.14 Other | | 0.08628 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 206 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176921 -390.26712 -390.26712 125.75249 120.40701 43.626085 213.22437 -390.26712 0 1177000 -390.26781 -390.26781 -1.7512872 8.6407987 -0.84581005 -13.04885 -390.26781 0 1177100 -390.26782 -390.26782 -10.891627 -22.821293 -9.2925137 -0.56107449 -390.26782 0 1177200 -390.26783 -390.26783 0.9712749 -0.24288137 1.2014957 1.9552104 -390.26783 0 1177300 -390.26783 -390.26783 1.4531419 1.5959305 1.8235612 0.93993388 -390.26783 0 1177400 -390.26783 -390.26783 0.1160264 -0.57693732 -0.50263603 1.4276525 -390.26783 0 1177500 -390.26783 -390.26783 0.1057199 0.12035628 0.087407271 0.10939614 -390.26783 0 1177600 -390.26783 -390.26783 0.016769976 0.026771926 -0.029968995 0.053506998 -390.26783 0 1177700 -390.26783 -390.26783 0.021128981 -0.003956575 0.027818595 0.039524922 -390.26783 0 1177731 -390.26783 -390.26783 -0.00091035163 -0.0092006893 -0.0016603575 0.0081299919 -390.26783 0 Loop time of 0.609104 on 1 procs for 810 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267122088 -390.267826517 -390.267826517 Force two-norm initial, final = 0.312526 1.5835e-05 Force max component initial, final = 0.257662 1.11193e-05 Final line search alpha, max atom move = 1 1.11193e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45851 | 0.45851 | 0.45851 | 0.0 | 75.28 Neigh | 0.064509 | 0.064509 | 0.064509 | 0.0 | 10.59 Comm | 0.023029 | 0.023029 | 0.023029 | 0.0 | 3.78 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.14 Other | | 0.06204 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 180 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177731 -390.26369 -390.26369 133.9325 165.89376 54.004304 181.89945 -390.26369 0 1177800 -390.26415 -390.26415 2.2244464 11.479489 -3.0575721 -1.748578 -390.26415 0 1177900 -390.26418 -390.26418 1.8875995 4.6565833 0.83200723 0.17420792 -390.26418 0 1178000 -390.26419 -390.26419 -0.59130937 0.27228993 -1.230737 -0.815481 -390.26419 0 1178100 -390.26419 -390.26419 -1.1433952 -1.0822252 -2.0040463 -0.34391397 -390.26419 0 1178200 -390.26419 -390.26419 -0.27981565 -0.66369223 -0.78960342 0.61384869 -390.26419 0 1178300 -390.26419 -390.26419 0.10387392 0.073272792 0.28654906 -0.048200104 -390.26419 0 1178400 -390.26419 -390.26419 0.023416063 0.0066314721 0.039567313 0.024049403 -390.26419 0 1178500 -390.26419 -390.26419 -0.012678091 -0.010595365 -0.011753852 -0.015685056 -390.26419 0 1178600 -390.26419 -390.26419 -0.0044833965 -0.0079126826 -0.0030610111 -0.0024764958 -390.26419 0 1178700 -390.26419 -390.26419 -0.0055553253 -0.0092982728 -0.0054227583 -0.0019449449 -390.26419 0 1178755 -390.26419 -390.26419 0.0056621921 0.0034408743 0.0068277047 0.0067179973 -390.26419 0 Loop time of 0.760811 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263690385 -390.264187159 -390.264187159 Force two-norm initial, final = 0.312318 1.41273e-05 Force max component initial, final = 0.219844 8.25404e-06 Final line search alpha, max atom move = 1 8.25404e-06 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60372 | 0.60372 | 0.60372 | 0.0 | 79.35 Neigh | 0.045526 | 0.045526 | 0.045526 | 0.0 | 5.98 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 3.65 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.14 Other | | 0.0825 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178755 -390.26451 -390.26451 103.97674 134.20078 58.315209 119.41425 -390.26451 0 1178800 -390.26469 -390.26469 5.1299269 -10.607638 -0.87100866 26.868427 -390.26469 0 1178900 -390.26471 -390.26471 1.3019369 1.3745828 1.569558 0.96166993 -390.26471 0 1179000 -390.26471 -390.26471 -0.15996469 0.85507338 -0.74534091 -0.58962655 -390.26471 0 1179100 -390.26471 -390.26471 -0.12059894 -0.13489689 -0.26063448 0.033734567 -390.26471 0 1179200 -390.26471 -390.26471 -0.016878705 -0.017696934 -0.0072429285 -0.025696251 -390.26471 0 1179288 -390.26471 -390.26471 0.0010294245 -0.013364504 0.014421229 0.0020315485 -390.26471 0 Loop time of 0.413514 on 1 procs for 533 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264505208 -390.264711451 -390.264711451 Force two-norm initial, final = 0.232639 2.51256e-05 Force max component initial, final = 0.162231 1.74359e-05 Final line search alpha, max atom move = 1 1.74359e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32246 | 0.32246 | 0.32246 | 0.0 | 77.98 Neigh | 0.030005 | 0.030005 | 0.030005 | 0.0 | 7.26 Comm | 0.015228 | 0.015228 | 0.015228 | 0.0 | 3.68 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.13 Other | | 0.04516 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179288 -390.26506 -390.26506 3.488854 7.805517 -8.6974461 11.358491 -390.26506 0 1179300 -390.26507 -390.26507 -1.7148832 -6.071187 0.41756705 0.50897025 -390.26507 0 1179400 -390.26507 -390.26507 -0.026667605 -0.032453412 -0.021378633 -0.026170769 -390.26507 0 1179500 -390.26507 -390.26507 0.041648424 0.063637325 0.014686882 0.046621065 -390.26507 0 1179600 -390.26507 -390.26507 -0.0010397721 0.0016122683 -0.0055954457 0.00086386122 -390.26507 0 1179700 -390.26507 -390.26507 -0.00044958386 -0.00055945621 -0.00020910441 -0.00058019097 -390.26507 0 1179800 -390.26507 -390.26507 -6.6180624e-05 -0.0001049022 -0.00014521953 5.1579854e-05 -390.26507 0 1179900 -390.26507 -390.26507 -6.1542347e-05 -0.00014644352 3.2666233e-05 -7.0849751e-05 -390.26507 0 1179981 -390.26507 -390.26507 7.2683987e-05 6.4817063e-05 1.7588707e-06 0.00015147603 -390.26507 0 Loop time of 0.48437 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265063849 -390.265066118 -390.265066118 Force two-norm initial, final = 0.020292 2.30464e-07 Force max component initial, final = 0.0137328 1.83139e-07 Final line search alpha, max atom move = 1 1.83139e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41017 | 0.41017 | 0.41017 | 0.0 | 84.68 Neigh | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.31 Comm | 0.016231 | 0.016231 | 0.016231 | 0.0 | 3.35 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.15 Other | | 0.05559 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179981 -390.26402 -390.26402 -29.895675 -11.047739 -38.366454 -40.272831 -390.26402 0 1180000 -390.26405 -390.26405 -5.1617314 -11.413813 -1.2305826 -2.8407982 -390.26405 0 1180100 -390.26406 -390.26406 -0.11626808 -0.024715426 -0.28534072 -0.038748095 -390.26406 0 1180200 -390.26406 -390.26406 -0.79593143 -1.1098751 -0.92339793 -0.35452125 -390.26406 0 1180300 -390.26406 -390.26406 0.005947093 0.0297798 0.052012478 -0.063950999 -390.26406 0 1180400 -390.26406 -390.26406 -0.023611323 -0.038889685 -0.015278308 -0.016665976 -390.26406 0 1180446 -390.26406 -390.26406 -0.019744025 -0.014434507 0.023699366 -0.068496935 -390.26406 0 Loop time of 0.310815 on 1 procs for 465 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264022157 -390.264055754 -390.264055754 Force two-norm initial, final = 0.0704995 8.99093e-05 Force max component initial, final = 0.0486914 8.28143e-05 Final line search alpha, max atom move = 1 8.28143e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2635 | 0.2635 | 0.2635 | 0.0 | 84.78 Neigh | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.32 Comm | 0.010436 | 0.010436 | 0.010436 | 0.0 | 3.36 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.16 Other | | 0.03531 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180446 -390.26517 -390.26517 -133.87131 -177.88633 -75.221393 -148.50622 -390.26517 0 1180500 -390.26555 -390.26555 16.040997 30.553938 -8.5277759 26.09683 -390.26555 0 1180600 -390.26558 -390.26558 2.8765726 0.48732696 4.1434137 3.9989772 -390.26558 0 1180700 -390.26558 -390.26558 0.9852825 0.087589778 1.2590336 1.6092242 -390.26558 0 1180800 -390.26559 -390.26559 -0.15592856 -0.29935238 0.091211981 -0.25964529 -390.26559 0 1180900 -390.26559 -390.26559 0.025275821 0.064824142 0.2084314 -0.19742808 -390.26559 0 1181000 -390.26559 -390.26559 0.010798888 -0.026621556 -0.010187096 0.069205318 -390.26559 0 1181073 -390.26559 -390.26559 0.0026862259 -0.0063326894 0.0030954232 0.011295944 -390.26559 0 Loop time of 0.471508 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265165584 -390.265585283 -390.265585283 Force two-norm initial, final = 0.299864 1.68467e-05 Force max component initial, final = 0.215063 1.36549e-05 Final line search alpha, max atom move = 1 1.36549e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37516 | 0.37516 | 0.37516 | 0.0 | 79.57 Neigh | 0.027621 | 0.027621 | 0.027621 | 0.0 | 5.86 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 3.62 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.14 Other | | 0.05087 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181073 -390.27087 -390.27087 -119.0747 -123.33453 -62.796333 -171.09324 -390.27087 0 1181100 -390.27133 -390.27133 -6.8207252 -1.2425042 -10.871274 -8.3483974 -390.27133 0 1181200 -390.27138 -390.27138 -2.7886557 -1.4700723 -3.3260685 -3.5698262 -390.27138 0 1181300 -390.27139 -390.27139 0.94492936 1.8047705 0.80741594 0.22260162 -390.27139 0 1181400 -390.27139 -390.27139 0.055586157 0.098772759 0.075803965 -0.0078182541 -390.27139 0 1181500 -390.27139 -390.27139 0.0094005975 -0.03291051 0.14257151 -0.081459206 -390.27139 0 1181600 -390.27139 -390.27139 -0.016934816 -0.015252417 -0.00047775848 -0.035074273 -390.27139 0 1181700 -390.27139 -390.27139 0.12468336 0.21187394 0.16453732 -0.0023611896 -390.27139 0 1181720 -390.27139 -390.27139 -0.0010605912 -0.02418924 0.017768344 0.0032391224 -390.27139 0 Loop time of 0.500122 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270867243 -390.271391533 -390.271391533 Force two-norm initial, final = 0.275136 4.2771e-05 Force max component initial, final = 0.2068 2.92345e-05 Final line search alpha, max atom move = 1 2.92345e-05 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38872 | 0.38872 | 0.38872 | 0.0 | 77.72 Neigh | 0.039626 | 0.039626 | 0.039626 | 0.0 | 7.92 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 3.67 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.15 Other | | 0.05253 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 99 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181720 -390.27985 -390.27985 -126.85833 -91.266221 -83.058794 -206.24998 -390.27985 0 1181800 -390.28066 -390.28066 -8.9254146 -20.625078 -6.3748006 0.22363511 -390.28066 0 1181900 -390.28068 -390.28068 1.0097128 -6.4850877 2.913927 6.6002993 -390.28068 0 1182000 -390.28069 -390.28069 -1.9354937 -0.54810474 -3.2833318 -1.9750445 -390.28069 0 1182100 -390.28069 -390.28069 -0.14750035 -0.31619718 -0.22208785 0.095783995 -390.28069 0 1182200 -390.28069 -390.28069 -1.3672927 -3.1841399 -0.90595251 -0.011785727 -390.28069 0 1182300 -390.28069 -390.28069 0.027815609 0.054541991 0.039679529 -0.010774694 -390.28069 0 1182400 -390.28069 -390.28069 -0.004306258 -0.0015471929 -0.0073388889 -0.0040326922 -390.28069 0 1182500 -390.28069 -390.28069 0.026834651 0.02539553 0.028921423 0.026187001 -390.28069 0 1182600 -390.28069 -390.28069 0.020986762 -0.023173946 0.063309037 0.022825193 -390.28069 0 1182672 -390.28069 -390.28069 0.0016464021 0.0034986531 0.0049581597 -0.0035176066 -390.28069 0 Loop time of 0.735046 on 1 procs for 952 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27984998 -390.280691848 -390.280691848 Force two-norm initial, final = 0.303251 1.12472e-05 Force max component initial, final = 0.249254 5.99084e-06 Final line search alpha, max atom move = 1 5.99084e-06 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58966 | 0.58966 | 0.58966 | 0.0 | 80.22 Neigh | 0.037946 | 0.037946 | 0.037946 | 0.0 | 5.16 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 3.55 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.15 Other | | 0.08012 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182672 -390.29252 -390.29252 -142.0842 -66.473037 -113.29564 -246.48393 -390.29252 0 1182700 -390.29368 -390.29368 -109.4561 -141.71634 -119.48003 -67.17192 -390.29368 0 1182800 -390.29381 -390.29381 18.540622 17.706112 20.55162 17.364133 -390.29381 0 1182900 -390.29383 -390.29383 -16.636276 -12.574243 -19.61472 -17.719865 -390.29383 0 1183000 -390.29384 -390.29384 0.87063657 2.0656309 0.4140346 0.13224419 -390.29384 0 1183100 -390.29384 -390.29384 0.61801118 0.62384416 -0.15095367 1.381143 -390.29384 0 1183200 -390.29384 -390.29384 -0.31390467 1.0927435 -0.83716654 -1.197291 -390.29384 0 1183300 -390.29384 -390.29384 -1.5655474 -2.0901388 -1.4585729 -1.1479305 -390.29384 0 1183400 -390.29384 -390.29384 -0.24745136 -0.048604 -0.40468582 -0.28906428 -390.29384 0 1183500 -390.29384 -390.29384 -0.0067528068 0.0017098117 -0.017724032 -0.0042441995 -390.29384 0 1183600 -390.29384 -390.29384 0.00053890362 0.00049306714 0.00070441278 0.00041923094 -390.29384 0 1183700 -390.29384 -390.29384 1.0707546e-06 -7.9122196e-06 4.6170734e-07 1.0662776e-05 -390.29384 0 1183800 -390.29384 -390.29384 1.3369819e-08 9.904315e-08 -8.9239967e-08 3.0306273e-08 -390.29384 0 1183871 -390.29384 -390.29384 -3.2247931e-09 -1.0855147e-08 -5.2902083e-09 6.4709757e-09 -390.29384 0 Loop time of 0.877203 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292521675 -390.293836786 -390.293836786 Force two-norm initial, final = 0.354045 2.52769e-11 Force max component initial, final = 0.297815 1.3112e-11 Final line search alpha, max atom move = 1 1.3112e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71896 | 0.71896 | 0.71896 | 0.0 | 81.96 Neigh | 0.030148 | 0.030148 | 0.030148 | 0.0 | 3.44 Comm | 0.030715 | 0.030715 | 0.030715 | 0.0 | 3.50 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.03 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.15 Other | | 0.09587 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183871 -390.30871 -390.30871 -135.08659 -36.269073 -97.91179 -271.07892 -390.30871 0 1183900 -390.31006 -390.31006 145.05643 267.89579 136.09657 31.176923 -390.31006 0 1184000 -390.31038 -390.31038 19.785579 17.433958 26.659791 15.26299 -390.31038 0 1184100 -390.31043 -390.31043 3.7123838 12.248972 -4.2530132 3.1411931 -390.31043 0 1184200 -390.31045 -390.31045 2.3091317 4.3638429 0.58592412 1.977628 -390.31045 0 1184300 -390.31045 -390.31045 -0.43529428 -1.8996219 0.99455802 -0.400819 -390.31045 0 1184400 -390.31045 -390.31045 -0.92593436 0.0036662828 -2.0551084 -0.72636097 -390.31045 0 1184500 -390.31045 -390.31045 -0.20331318 -0.027178266 -0.41714347 -0.1656178 -390.31045 0 1184600 -390.31045 -390.31045 -0.15044273 -0.21115831 -0.23553787 -0.0046320059 -390.31045 0 1184700 -390.31045 -390.31045 -0.01787327 -0.018611727 -0.027878391 -0.0071296924 -390.31045 0 1184717 -390.31045 -390.31045 0.032550369 0.036790974 0.031606247 0.029253886 -390.31045 0 Loop time of 0.58215 on 1 procs for 846 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308713916 -390.310450888 -390.310450888 Force two-norm initial, final = 0.371701 6.86108e-05 Force max component initial, final = 0.327444 4.44261e-05 Final line search alpha, max atom move = 1 4.44261e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48255 | 0.48255 | 0.48255 | 0.0 | 82.89 Neigh | 0.015389 | 0.015389 | 0.015389 | 0.0 | 2.64 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 3.41 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.14 Other | | 0.06334 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184717 -390.3278 -390.3278 -130.85349 -19.918059 -89.764836 -282.87758 -390.3278 0 1184800 -390.32972 -390.32972 20.747177 28.602209 16.180678 17.458644 -390.32972 0 1184900 -390.32977 -390.32977 -8.6003763 -16.733386 0.62410209 -9.6918448 -390.32977 0 1185000 -390.32978 -390.32978 6.3379276 0.28278785 16.339837 2.3911573 -390.32978 0 1185100 -390.3298 -390.3298 1.4504071 -0.79180117 5.0492459 0.093776527 -390.3298 0 1185200 -390.3298 -390.3298 -0.4266021 0.12550448 -1.3229751 -0.082335683 -390.3298 0 1185300 -390.3298 -390.3298 -0.29520115 -0.34568325 -0.28795415 -0.25196604 -390.3298 0 1185400 -390.3298 -390.3298 0.15571789 0.50401543 0.27164294 -0.30850469 -390.3298 0 1185500 -390.3298 -390.3298 0.00046347542 -0.00605457 -0.0029348714 0.010379868 -390.3298 0 1185600 -390.3298 -390.3298 0.0075111423 0.0054707021 0.00041126727 0.016651458 -390.3298 0 1185700 -390.3298 -390.3298 0.0016243196 0.0012748987 0.0042888769 -0.00069081679 -390.3298 0 1185800 -390.3298 -390.3298 -0.00045634363 -0.0029060529 0.0039342292 -0.0023972072 -390.3298 0 1185900 -390.3298 -390.3298 -0.00016413112 -0.00028825409 -0.00014739034 -5.6748933e-05 -390.3298 0 1186000 -390.3298 -390.3298 0.00021250207 0.00060447156 0.00034157196 -0.00030853731 -390.3298 0 1186100 -390.3298 -390.3298 -6.7670834e-05 0.00038352884 -0.00031102744 -0.00027551391 -390.3298 0 1186200 -390.3298 -390.3298 6.5679559e-06 9.3728557e-06 9.625636e-06 7.0537594e-07 -390.3298 0 1186283 -390.3298 -390.3298 -1.673321e-06 -2.8252363e-06 -7.0336392e-07 -1.4913628e-06 -390.3298 0 Loop time of 1.09257 on 1 procs for 1566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.327796573 -390.32980121 -390.32980121 Force two-norm initial, final = 0.382805 3.96425e-09 Force max component initial, final = 0.3416 3.41055e-09 Final line search alpha, max atom move = 1 3.41055e-09 Iterations, force evaluations = 1566 3132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91343 | 0.91343 | 0.91343 | 0.0 | 83.60 Neigh | 0.017551 | 0.017551 | 0.017551 | 0.0 | 1.61 Comm | 0.037126 | 0.037126 | 0.037126 | 0.0 | 3.40 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.03 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.15 Other | | 0.1226 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 46 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186283 -390.34872 -390.34872 -160.02823 -24.230929 -78.183927 -377.66985 -390.34872 0 1186300 -390.3508 -390.3508 -160.13694 -123.24403 -159.8537 -197.31309 -390.3508 0 1186400 -390.3514 -390.3514 22.877571 35.298164 19.220215 14.114333 -390.3514 0 1186500 -390.35145 -390.35145 2.191373 3.969998 -0.41181897 3.0159401 -390.35145 0 1186600 -390.35146 -390.35146 1.3572045 -8.5976774 15.621964 -2.9526734 -390.35146 0 1186700 -390.35147 -390.35147 -6.2644749 -3.7676603 -11.565429 -3.4603355 -390.35147 0 1186800 -390.35148 -390.35148 -0.031654313 0.11323968 -0.29092665 0.082724026 -390.35148 0 1186900 -390.35148 -390.35148 0.13610202 0.24609995 -0.028788622 0.19099475 -390.35148 0 1187000 -390.35148 -390.35148 -2.0915813 -0.46021571 -0.79521688 -5.0193113 -390.35148 0 1187100 -390.35148 -390.35148 -0.06980944 -0.049815571 -0.1033371 -0.056275649 -390.35148 0 1187200 -390.35148 -390.35148 0.0078658399 0.0042980256 0.011074486 0.0082250082 -390.35148 0 1187219 -390.35148 -390.35148 -0.0014933005 -0.0018169734 -0.0039984515 0.0013355233 -390.35148 0 Loop time of 0.738696 on 1 procs for 936 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348723849 -390.351478765 -390.351478765 Force two-norm initial, final = 0.489754 6.02458e-06 Force max component initial, final = 0.455949 4.82541e-06 Final line search alpha, max atom move = 1 4.82541e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57897 | 0.57897 | 0.57897 | 0.0 | 78.38 Neigh | 0.05407 | 0.05407 | 0.05407 | 0.0 | 7.32 Comm | 0.026753 | 0.026753 | 0.026753 | 0.0 | 3.62 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.13 Other | | 0.0777 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187219 -390.37368 -390.37368 -295.35787 -115.45646 -80.52337 -690.09378 -390.37368 0 1187300 -390.37967 -390.37967 -10.360999 -4.2570514 -16.109652 -10.716292 -390.37967 0 1187400 -390.37991 -390.37991 2.51661 -4.4506908 16.63897 -4.638449 -390.37991 0 1187500 -390.37992 -390.37992 2.1646152 -2.4975892 9.624295 -0.63286015 -390.37992 0 1187600 -390.37992 -390.37992 -0.0041766751 0.16122827 -0.33153641 0.15777812 -390.37992 0 1187700 -390.37992 -390.37992 0.26776198 0.37199322 0.14362416 0.28766857 -390.37992 0 1187800 -390.37992 -390.37992 -2.1918109 0.11856923 -10.469497 3.7754956 -390.37992 0 1187900 -390.37992 -390.37992 0.016607762 -0.0035688753 0.042428201 0.010963961 -390.37992 0 1188000 -390.37992 -390.37992 -0.0010952077 2.3577692e-06 -0.001149679 -0.0021383019 -390.37992 0 1188100 -390.37992 -390.37992 -0.0095643523 -0.0095921119 -0.0072080885 -0.011892856 -390.37992 0 1188200 -390.37992 -390.37992 -0.017833948 -0.021799064 -0.015723678 -0.015979101 -390.37992 0 1188273 -390.37992 -390.37992 0.0016504091 0.003020941 -0.0023603876 0.0042906739 -390.37992 0 Loop time of 0.827249 on 1 procs for 1054 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373679505 -390.379924111 -390.379924111 Force two-norm initial, final = 0.870635 8.62993e-06 Force max component initial, final = 0.832812 5.17945e-06 Final line search alpha, max atom move = 1 5.17945e-06 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64933 | 0.64933 | 0.64933 | 0.0 | 78.49 Neigh | 0.059403 | 0.059403 | 0.059403 | 0.0 | 7.18 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 3.62 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.15 Other | | 0.0872 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 147 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188273 -390.41154 -390.41154 -356.60338 -195.36343 -120.95234 -753.49438 -390.41154 0 1188300 -390.41816 -390.41816 5.0559714 -33.427493 50.964538 -2.3691312 -390.41816 0 1188400 -390.41929 -390.41929 -8.6136785 -8.5514412 -22.356661 5.0670665 -390.41929 0 1188500 -390.41935 -390.41935 -8.480194 -8.2899628 -8.9094284 -8.2411908 -390.41935 0 1188600 -390.41937 -390.41937 0.3418365 0.32609823 0.32161915 0.37779213 -390.41937 0 1188700 -390.41937 -390.41937 0.056662608 0.20261556 0.094856759 -0.1274845 -390.41937 0 1188800 -390.41937 -390.41937 0.091409321 0.095630657 0.116139 0.062458308 -390.41937 0 1188900 -390.41937 -390.41937 -0.031336068 -0.019557026 -0.032143603 -0.042307575 -390.41937 0 1189000 -390.41937 -390.41937 -0.076627046 0.085557066 -0.30023841 -0.015199795 -390.41937 0 1189100 -390.41937 -390.41937 0.0053535448 0.0065294957 0.0053873789 0.0041437599 -390.41937 0 1189194 -390.41937 -390.41937 8.5101562e-05 0.00080222585 -0.00059580217 4.8881006e-05 -390.41937 0 Loop time of 0.730921 on 1 procs for 921 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.411537909 -390.419367554 -390.419367554 Force two-norm initial, final = 0.974692 4.62142e-06 Force max component initial, final = 0.908804 1.39776e-06 Final line search alpha, max atom move = 1 1.39776e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56646 | 0.56646 | 0.56646 | 0.0 | 77.50 Neigh | 0.06151 | 0.06151 | 0.06151 | 0.0 | 8.42 Comm | 0.02645 | 0.02645 | 0.02645 | 0.0 | 3.62 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.13 Other | | 0.07536 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189194 -390.46179 -390.46179 -373.7514 -216.06646 -130.74303 -774.44471 -390.46179 0 1189200 -390.46685 -390.46685 -347.52384 -484.14178 -288.25086 -270.17888 -390.46685 0 1189300 -390.46985 -390.46985 101.37683 100.29498 91.591949 112.24355 -390.46985 0 1189400 -390.46993 -390.46993 -12.083453 -17.965944 -11.861476 -6.4229394 -390.46993 0 1189500 -390.46994 -390.46994 -2.0732266 -3.1449426 -0.060488218 -3.0142489 -390.46994 0 1189600 -390.46994 -390.46994 0.7613562 -0.76900229 1.1936962 1.8593746 -390.46994 0 1189700 -390.46994 -390.46994 0.12713875 0.17901181 0.023069164 0.17933526 -390.46994 0 1189800 -390.46994 -390.46994 0.023092795 0.036557956 0.0063850338 0.026335396 -390.46994 0 1189900 -390.46994 -390.46994 0.00050995927 0.00014632472 2.6335644e-05 0.0013572174 -390.46994 0 1190000 -390.46994 -390.46994 9.1852575e-05 -0.00015157844 0.00062456968 -0.00019743351 -390.46994 0 1190100 -390.46994 -390.46994 6.7949006e-05 0.00027051323 -0.00010331192 3.6645709e-05 -390.46994 0 1190200 -390.46994 -390.46994 8.5182567e-06 -6.3970213e-06 1.4797239e-05 1.7154552e-05 -390.46994 0 1190300 -390.46994 -390.46994 1.8108483e-07 1.8381337e-07 3.3979668e-08 3.2546146e-07 -390.46994 0 1190400 -390.46994 -390.46994 3.8441131e-08 -1.3470473e-08 -3.1554906e-11 1.2882542e-07 -390.46994 0 1190500 -390.46994 -390.46994 1.4946532e-09 -5.8402209e-12 3.3562254e-09 1.1335746e-09 -390.46994 0 1190522 -390.46994 -390.46994 8.4962265e-10 2.4678033e-09 -2.6868559e-09 2.7679205e-09 -390.46994 0 Loop time of 0.984748 on 1 procs for 1328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461792152 -390.469941885 -390.469941885 Force two-norm initial, final = 1.0094 5.83289e-12 Force max component initial, final = 0.933462 3.33706e-12 Final line search alpha, max atom move = 1 3.33706e-12 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7912 | 0.7912 | 0.7912 | 0.0 | 80.35 Neigh | 0.053794 | 0.053794 | 0.053794 | 0.0 | 5.46 Comm | 0.034196 | 0.034196 | 0.034196 | 0.0 | 3.47 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.03 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.14 Other | | 0.1039 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190522 -390.51858 -390.51858 -336.94723 -177.74714 -101.11733 -731.97721 -390.51858 0 1190600 -390.52586 -390.52586 -4.5350285 -10.072383 -3.9366963 0.40399364 -390.52586 0 1190700 -390.5261 -390.5261 4.5058626 5.5093619 4.9868817 3.0213444 -390.5261 0 1190800 -390.5261 -390.5261 -1.5316062 -2.1075367 -0.64278713 -1.8444946 -390.5261 0 1190900 -390.5261 -390.5261 0.048252987 0.044759685 -0.29665593 0.3966552 -390.5261 0 1191000 -390.5261 -390.5261 -0.037365498 -0.0067996463 -0.037296582 -0.068000264 -390.5261 0 1191100 -390.5261 -390.5261 0.0016116911 0.0010883867 0.0014947033 0.0022519834 -390.5261 0 1191164 -390.5261 -390.5261 -2.3838027e-05 0.00079672308 0.00021924766 -0.0010874848 -390.5261 0 Loop time of 0.536289 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518584003 -390.526104112 -390.526104112 Force two-norm initial, final = 0.944177 2.23499e-06 Force max component initial, final = 0.881745 1.31038e-06 Final line search alpha, max atom move = 1 1.31038e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38876 | 0.38876 | 0.38876 | 0.0 | 72.49 Neigh | 0.074271 | 0.074271 | 0.074271 | 0.0 | 13.85 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 3.87 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.12 Other | | 0.05173 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 196 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191164 -390.57456 -390.57456 -279.16365 -149.63242 -64.085232 -623.77329 -390.57456 0 1191200 -390.57963 -390.57963 -23.074195 -0.68930663 -6.8373036 -61.695974 -390.57963 0 1191300 -390.58009 -390.58009 -24.088695 -27.247813 -33.320725 -11.697547 -390.58009 0 1191400 -390.58016 -390.58016 1.0570959 1.4611218 1.9970952 -0.28692938 -390.58016 0 1191500 -390.58016 -390.58016 -0.34765261 -0.17439194 -0.36968446 -0.49888142 -390.58016 0 1191600 -390.58016 -390.58016 -0.59747956 -0.72970778 -0.39359427 -0.66913664 -390.58016 0 1191700 -390.58016 -390.58016 0.13023483 0.12173437 0.16171326 0.10725685 -390.58016 0 1191800 -390.58016 -390.58016 0.0052097416 0.015483541 -0.022730495 0.022876179 -390.58016 0 1191900 -390.58016 -390.58016 0.0019433053 0.0017349289 0.0020106436 0.0020843433 -390.58016 0 1192000 -390.58016 -390.58016 0.0010058085 0.0011552646 0.0012532114 0.00060894965 -390.58016 0 1192075 -390.58016 -390.58016 -0.0001391308 -0.0001246959 -0.00014007447 -0.00015262201 -390.58016 0 Loop time of 0.709548 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.574563826 -390.580163799 -390.580163799 Force two-norm initial, final = 0.802109 3.73625e-07 Force max component initial, final = 0.750999 1.83812e-07 Final line search alpha, max atom move = 1 1.83812e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55441 | 0.55441 | 0.55441 | 0.0 | 78.14 Neigh | 0.054717 | 0.054717 | 0.054717 | 0.0 | 7.71 Comm | 0.025767 | 0.025767 | 0.025767 | 0.0 | 3.63 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.14 Other | | 0.07345 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192075 -390.62074 -390.62074 -212.73725 -132.29546 -19.139113 -486.77716 -390.62074 0 1192100 -390.62376 -390.62376 -186.59697 -139.92434 -226.85247 -193.01411 -390.62376 0 1192200 -390.62427 -390.62427 2.6150555 2.2860048 0.72465875 4.8345031 -390.62427 0 1192300 -390.62429 -390.62429 1.5614874 2.3901789 0.40240527 1.891878 -390.62429 0 1192400 -390.62429 -390.62429 -0.319498 -0.71019237 0.25371782 -0.50201946 -390.62429 0 1192500 -390.62429 -390.62429 -0.13650275 -0.13133376 -0.12637752 -0.15179696 -390.62429 0 1192600 -390.62429 -390.62429 -0.038031505 -0.10809797 -0.12264659 0.11665004 -390.62429 0 1192700 -390.62429 -390.62429 0.023401771 0.11255081 -0.086581263 0.044235762 -390.62429 0 1192778 -390.62429 -390.62429 0.0015372249 -0.019699706 -0.0035373525 0.027848733 -390.62429 0 Loop time of 0.540687 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.6207366 -390.624290503 -390.624290503 Force two-norm initial, final = 0.628914 4.27486e-05 Force max component initial, final = 0.585828 3.35237e-05 Final line search alpha, max atom move = 1 3.35237e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4201 | 0.4201 | 0.4201 | 0.0 | 77.70 Neigh | 0.044249 | 0.044249 | 0.044249 | 0.0 | 8.18 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 3.62 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.14 Other | | 0.05582 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192778 -390.65068 -390.65068 -133.09625 -118.10654 18.189937 -299.37214 -390.65068 0 1192800 -390.65179 -390.65179 -32.658602 -48.387762 -42.105203 -7.4828407 -390.65179 0 1192900 -390.65195 -390.65195 3.2062007 1.4721738 0.66871405 7.4777144 -390.65195 0 1193000 -390.65197 -390.65197 1.6560159 2.3565093 2.7540293 -0.14249096 -390.65197 0 1193100 -390.65197 -390.65197 0.084086611 -0.035379049 0.35609375 -0.068454867 -390.65197 0 1193200 -390.65197 -390.65197 -0.047747282 -0.016344608 -0.090337438 -0.036559798 -390.65197 0 1193300 -390.65197 -390.65197 0.49877424 0.40813433 0.46386963 0.62431875 -390.65197 0 1193400 -390.65197 -390.65197 -0.0015241375 0.00093646691 -0.002015141 -0.0034937386 -390.65197 0 1193500 -390.65197 -390.65197 -0.0030613866 -0.0026285039 -0.0021404529 -0.0044152029 -390.65197 0 1193600 -390.65197 -390.65197 0.0023458133 -0.0021243398 0.0040278835 0.0051338962 -390.65197 0 1193700 -390.65197 -390.65197 -0.00013783273 8.5695014e-05 0.0013582552 -0.0018574484 -390.65197 0 1193800 -390.65197 -390.65197 -0.0020197115 -0.0024731811 -0.0011739876 -0.002411966 -390.65197 0 1193827 -390.65197 -390.65197 0.00037760003 0.00076903113 -0.00099206882 0.0013558378 -390.65197 0 Loop time of 0.814152 on 1 procs for 1049 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.65068336 -390.651973481 -390.651973481 Force two-norm initial, final = 0.400824 3.72531e-06 Force max component initial, final = 0.360167 1.63143e-06 Final line search alpha, max atom move = 1 1.63143e-06 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63782 | 0.63782 | 0.63782 | 0.0 | 78.34 Neigh | 0.059591 | 0.059591 | 0.059591 | 0.0 | 7.32 Comm | 0.029436 | 0.029436 | 0.029436 | 0.0 | 3.62 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.03 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.13 Other | | 0.08602 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193827 -390.66048 -390.66048 -41.36749 -91.488394 58.149366 -90.763442 -390.66048 0 1193900 -390.66061 -390.66061 5.5055962 4.9000104 6.1742395 5.4425387 -390.66061 0 1194000 -390.66061 -390.66061 -0.015604168 -0.085825565 -0.11388068 0.15289374 -390.66061 0 1194100 -390.66061 -390.66061 0.1269405 0.12106545 0.12359262 0.13616343 -390.66061 0 1194200 -390.66061 -390.66061 0.056710189 0.056320822 0.059831318 0.053978426 -390.66061 0 1194227 -390.66061 -390.66061 0.0021821243 -0.0014248789 0.013475154 -0.005503902 -390.66061 0 Loop time of 0.313166 on 1 procs for 400 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.660484244 -390.660609006 -390.660609006 Force two-norm initial, final = 0.172819 2.30685e-05 Force max component initial, final = 0.110046 1.6205e-05 Final line search alpha, max atom move = 1 1.6205e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25102 | 0.25102 | 0.25102 | 0.0 | 80.16 Neigh | 0.016124 | 0.016124 | 0.016124 | 0.0 | 5.15 Comm | 0.011157 | 0.011157 | 0.011157 | 0.0 | 3.56 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.14 Other | | 0.03436 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14569 ave 14569 max 14569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14569 Ave neighs/atom = 125.595 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194227 -390.65212 -390.65212 38.835044 -58.002053 84.577186 89.93 -390.65212 0 1194300 -390.65223 -390.65223 1.1324622 0.43876272 1.9347672 1.0238567 -390.65223 0 1194400 -390.65224 -390.65224 7.4191439 8.2035092 8.9316929 5.1222296 -390.65224 0 1194500 -390.65224 -390.65224 -0.24636435 -0.34513311 -0.49603295 0.10207299 -390.65224 0 1194600 -390.65224 -390.65224 0.0068318457 0.0043186843 -0.001390716 0.017567569 -390.65224 0 1194700 -390.65224 -390.65224 0.00018521301 0.00012681203 0.0043427954 -0.0039139685 -390.65224 0 1194800 -390.65224 -390.65224 0.0075742345 0.0071581339 0.0031049542 0.012459615 -390.65224 0 1194900 -390.65224 -390.65224 -1.7330399e-05 -0.00079762615 -0.00020870825 0.0009543432 -390.65224 0 1195000 -390.65224 -390.65224 -3.7051599e-06 -6.2815874e-05 0.00012743787 -7.5737472e-05 -390.65224 0 1195098 -390.65224 -390.65224 4.6436987e-05 0.00014042671 -0.0001532822 0.00015216646 -390.65224 0 Loop time of 0.670412 on 1 procs for 871 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.652124812 -390.652236591 -390.652236591 Force two-norm initial, final = 0.16688 3.24147e-07 Force max component initial, final = 0.108166 1.84355e-07 Final line search alpha, max atom move = 1 1.84355e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55618 | 0.55618 | 0.55618 | 0.0 | 82.96 Neigh | 0.013682 | 0.013682 | 0.013682 | 0.0 | 2.04 Comm | 0.022775 | 0.022775 | 0.022775 | 0.0 | 3.40 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.15 Other | | 0.0766 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195098 -390.6313 -390.6313 106.35565 -10.916175 100.48625 229.49686 -390.6313 0 1195100 -390.63136 -390.63136 -11.158561 -15.61271 -7.5852692 -10.277703 -390.63136 0 1195200 -390.63195 -390.63195 10.586759 13.924917 5.0477887 12.787572 -390.63195 0 1195300 -390.63196 -390.63196 -0.037213322 0.32754955 -0.28689768 -0.15229183 -390.63196 0 1195400 -390.63196 -390.63196 -0.061468605 -0.11162594 0.015944662 -0.088724533 -390.63196 0 1195500 -390.63196 -390.63196 0.0044025569 0.010874818 0.0013685394 0.00096431305 -390.63196 0 1195600 -390.63196 -390.63196 -0.0034732662 -0.014996035 0.0035501405 0.0010260959 -390.63196 0 1195641 -390.63196 -390.63196 0.018227265 0.01236812 0.016768108 0.025545567 -390.63196 0 Loop time of 0.412738 on 1 procs for 543 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.631301815 -390.631964573 -390.631964573 Force two-norm initial, final = 0.311474 4.30767e-05 Force max component initial, final = 0.276047 3.07241e-05 Final line search alpha, max atom move = 1 3.07241e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32532 | 0.32532 | 0.32532 | 0.0 | 78.82 Neigh | 0.028197 | 0.028197 | 0.028197 | 0.0 | 6.83 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 3.56 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.13 Other | | 0.04382 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195641 -390.60451 -390.60451 152.64511 44.788728 100.3703 312.77629 -390.60451 0 1195700 -390.60567 -390.60567 -12.187937 -9.3209839 -28.671184 1.4283558 -390.60567 0 1195800 -390.60572 -390.60572 2.7270209 2.9946251 1.6363156 3.5501222 -390.60572 0 1195900 -390.60573 -390.60573 2.4551216 5.0961882 -1.2603952 3.529572 -390.60573 0 1196000 -390.60573 -390.60573 -0.049203392 -0.00086784778 -0.035168023 -0.1115743 -390.60573 0 1196100 -390.60573 -390.60573 0.080470861 0.12658077 0.019671821 0.095159995 -390.60573 0 1196200 -390.60573 -390.60573 0.012907088 0.0064872027 0.02916045 0.0030736118 -390.60573 0 1196300 -390.60573 -390.60573 -0.0014655311 -0.0022476291 -0.0023803542 0.00023139012 -390.60573 0 1196302 -390.60573 -390.60573 -0.00093070177 -0.00055668483 -0.00089828733 -0.0013371331 -390.60573 0 Loop time of 0.511781 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.604507465 -390.605727328 -390.605727328 Force two-norm initial, final = 0.412036 4.19204e-06 Force max component initial, final = 0.376272 1.6084e-06 Final line search alpha, max atom move = 1 1.6084e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3903 | 0.3903 | 0.3903 | 0.0 | 76.26 Neigh | 0.050159 | 0.050159 | 0.050159 | 0.0 | 9.80 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 3.66 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.14 Other | | 0.05176 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196302 -390.57721 -390.57721 187.17212 108.23213 97.827055 355.45716 -390.57721 0 1196400 -390.57875 -390.57875 -9.2745551 0.65780586 -11.91611 -16.565361 -390.57875 0 1196500 -390.5788 -390.5788 2.4664439 0.85211389 4.5159506 2.0312671 -390.5788 0 1196600 -390.5788 -390.5788 -0.64528399 -1.3794461 -0.26089466 -0.29551117 -390.5788 0 1196700 -390.5788 -390.5788 -0.61800431 -0.68123897 -0.63545995 -0.53731402 -390.5788 0 1196800 -390.5788 -390.5788 -0.12031269 -0.10828641 -0.088832048 -0.16381961 -390.5788 0 1196900 -390.5788 -390.5788 -0.025515984 -0.058241398 -0.0074359628 -0.010870592 -390.5788 0 1197000 -390.5788 -390.5788 -0.0016589401 -0.0025100982 -0.00081517157 -0.0016515503 -390.5788 0 1197100 -390.5788 -390.5788 -0.0023597072 0.00054128208 -0.0085716078 0.00095120417 -390.5788 0 1197200 -390.5788 -390.5788 -0.0011100384 -0.00061478222 -0.0012945276 -0.0014208053 -390.5788 0 1197300 -390.5788 -390.5788 -0.00022079782 -8.4418589e-05 -9.1202079e-05 -0.00048677279 -390.5788 0 1197306 -390.5788 -390.5788 -0.00019660048 -0.00064118249 -0.00036786249 0.00041924354 -390.5788 0 Loop time of 0.780517 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.577209523 -390.578803815 -390.578803815 Force two-norm initial, final = 0.476108 1.0855e-06 Force max component initial, final = 0.427698 7.71661e-07 Final line search alpha, max atom move = 1 7.71661e-07 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60822 | 0.60822 | 0.60822 | 0.0 | 77.93 Neigh | 0.061377 | 0.061377 | 0.061377 | 0.0 | 7.86 Comm | 0.028366 | 0.028366 | 0.028366 | 0.0 | 3.63 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.13 Other | | 0.08132 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 162 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197306 -390.55384 -390.55384 202.07492 179.61031 83.509292 343.10515 -390.55384 0 1197400 -390.55511 -390.55511 13.715811 15.502855 7.2126172 18.431962 -390.55511 0 1197500 -390.55513 -390.55513 -1.2388245 -1.4246152 -0.86944423 -1.4224142 -390.55513 0 1197600 -390.55514 -390.55514 0.80172967 0.88197649 0.33560655 1.187606 -390.55514 0 1197700 -390.55514 -390.55514 -0.11646557 -0.17330633 -0.1280067 -0.048083683 -390.55514 0 1197800 -390.55514 -390.55514 -0.075136359 -0.090805904 0.0054046822 -0.14000785 -390.55514 0 1197900 -390.55514 -390.55514 -0.048344176 -0.053871884 -0.060431773 -0.030728872 -390.55514 0 1198000 -390.55514 -390.55514 -0.013406001 -0.101165 0.0073669506 0.053580046 -390.55514 0 1198035 -390.55514 -390.55514 -0.00073907057 -0.0028411044 0.0014051722 -0.0007812795 -390.55514 0 Loop time of 0.535716 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.553835588 -390.555135313 -390.555135313 Force two-norm initial, final = 0.488068 5.90408e-06 Force max component initial, final = 0.412958 3.4198e-06 Final line search alpha, max atom move = 1 3.4198e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42449 | 0.42449 | 0.42449 | 0.0 | 79.24 Neigh | 0.03603 | 0.03603 | 0.03603 | 0.0 | 6.73 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 3.54 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.14 Other | | 0.05534 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198035 -390.53669 -390.53669 226.09614 268.17446 74.532845 335.58113 -390.53669 0 1198100 -390.53791 -390.53791 1.6774405 1.5640471 2.1220714 1.346203 -390.53791 0 1198200 -390.53799 -390.53799 1.4854868 2.3683006 0.98106453 1.1070952 -390.53799 0 1198300 -390.538 -390.538 -3.965084 -1.7124122 -4.3065846 -5.8762551 -390.538 0 1198400 -390.538 -390.538 -0.29250183 -0.42122747 -0.33647493 -0.11980309 -390.538 0 1198500 -390.538 -390.538 0.0042281272 0.0051964017 0.0068029496 0.00068503045 -390.538 0 1198600 -390.538 -390.538 0.006012531 -0.0067151408 0.0023620117 0.022390722 -390.538 0 1198700 -390.538 -390.538 0.12190224 0.081706217 0.15049382 0.13350667 -390.538 0 1198800 -390.538 -390.538 0.0060716592 0.00044301915 0.013971599 0.0038003597 -390.538 0 1198900 -390.538 -390.538 0.0070912671 0.0024095508 0.0098577939 0.0090064566 -390.538 0 1199000 -390.538 -390.538 -0.0056518599 -0.00024043168 -0.0051191022 -0.011596046 -390.538 0 1199100 -390.538 -390.538 -6.7351582e-05 0.00074993896 -0.0011576115 0.00020561776 -390.538 0 1199133 -390.538 -390.538 8.5670571e-05 -0.00027346329 0.00044550263 8.4972379e-05 -390.538 0 Loop time of 0.797706 on 1 procs for 1098 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.536693012 -390.538001334 -390.538001334 Force two-norm initial, final = 0.53373 6.44775e-07 Force max component initial, final = 0.404005 5.36666e-07 Final line search alpha, max atom move = 1 5.36666e-07 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63927 | 0.63927 | 0.63927 | 0.0 | 80.14 Neigh | 0.045069 | 0.045069 | 0.045069 | 0.0 | 5.65 Comm | 0.028448 | 0.028448 | 0.028448 | 0.0 | 3.57 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.14 Other | | 0.08361 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199133 -390.52751 -390.52751 161.40598 176.67035 50.160085 257.38749 -390.52751 0 1199200 -390.52812 -390.52812 4.78073 -0.62837109 13.506764 1.4637975 -390.52812 0 1199300 -390.52815 -390.52815 -3.7258743 -5.0194929 -3.3721339 -2.7859962 -390.52815 0 1199400 -390.52816 -390.52816 0.70089251 0.32284858 0.37894229 1.4008867 -390.52816 0 1199500 -390.52816 -390.52816 -0.24640675 -0.058306947 -0.6802133 -0.00069999988 -390.52816 0 1199600 -390.52816 -390.52816 0.067777769 0.075375659 0.10842608 0.019531569 -390.52816 0 1199700 -390.52816 -390.52816 -0.0021246087 0.002769245 -0.02112627 0.011983199 -390.52816 0 1199800 -390.52816 -390.52816 0.00057293441 0.0014015666 -0.0022194915 0.0025367282 -390.52816 0 1199849 -390.52816 -390.52816 -0.0047258261 -0.0051922938 -0.0014023114 -0.0075828733 -390.52816 0 Loop time of 0.551512 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527506965 -390.528155365 -390.528155365 Force two-norm initial, final = 0.385958 1.13879e-05 Force max component initial, final = 0.309962 9.13194e-06 Final line search alpha, max atom move = 1 9.13194e-06 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43312 | 0.43312 | 0.43312 | 0.0 | 78.53 Neigh | 0.039381 | 0.039381 | 0.039381 | 0.0 | 7.14 Comm | 0.019882 | 0.019882 | 0.019882 | 0.0 | 3.60 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.14 Other | | 0.0582 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199849 -390.51904 -390.51904 62.922978 -4.2766769 23.131516 169.9141 -390.51904 0 1199900 -390.51922 -390.51922 35.726682 14.083252 44.331196 48.765598 -390.51922 0 1200000 -390.51923 -390.51923 -2.9651209 -1.050514 -5.1515316 -2.6933171 -390.51923 0 1200100 -390.51924 -390.51924 0.15019477 0.94531213 -0.92126369 0.42653588 -390.51924 0 1200200 -390.51924 -390.51924 0.15847845 0.14359288 0.17838091 0.15346156 -390.51924 0 1200300 -390.51924 -390.51924 0.020702673 0.067768525 -0.14363614 0.13797563 -390.51924 0 1200314 -390.51924 -390.51924 -0.012312423 -0.038301716 0.012844571 -0.011480122 -390.51924 0 Loop time of 0.375301 on 1 procs for 465 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519036808 -390.519237579 -390.519237579 Force two-norm initial, final = 0.208605 5.81302e-05 Force max component initial, final = 0.20467 4.61442e-05 Final line search alpha, max atom move = 1 4.61442e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28298 | 0.28298 | 0.28298 | 0.0 | 75.40 Neigh | 0.039567 | 0.039567 | 0.039567 | 0.0 | 10.54 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 3.75 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.13 Other | | 0.03807 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200314 -390.50973 -390.50973 50.153253 6.1038106 12.007716 132.34823 -390.50973 0 1200400 -390.50982 -390.50982 -7.461408 -5.5854683 -13.736053 -3.0627025 -390.50982 0 1200500 -390.50983 -390.50983 -2.0505933 -0.437297 -4.6733169 -1.0411661 -390.50983 0 1200600 -390.50983 -390.50983 -0.015992983 -0.50412864 0.22242859 0.23372111 -390.50983 0 1200700 -390.50983 -390.50983 0.005390832 0.075140836 0.1099772 -0.16894554 -390.50983 0 1200800 -390.50983 -390.50983 0.032650359 0.02142654 0.053742889 0.022781649 -390.50983 0 1200900 -390.50983 -390.50983 0.012966679 0.018501524 0.041933151 -0.021534638 -390.50983 0 1201000 -390.50983 -390.50983 -0.07779659 -0.16803647 -0.12329926 0.057945963 -390.50983 0 1201100 -390.50983 -390.50983 0.0086316983 0.012511804 0.033520953 -0.020137662 -390.50983 0 1201200 -390.50983 -390.50983 0.0009500494 0.0040413247 -0.0038609076 0.0026697311 -390.50983 0 1201300 -390.50983 -390.50983 0.011548572 0.0094477024 0.01649874 0.0086992739 -390.50983 0 1201397 -390.50983 -390.50983 0.0002454859 0.00033030443 0.00027121736 0.00013493591 -390.50983 0 Loop time of 0.816902 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509729041 -390.509833059 -390.509833059 Force two-norm initial, final = 0.160989 6.08965e-07 Force max component initial, final = 0.159434 3.97952e-07 Final line search alpha, max atom move = 1 3.97952e-07 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6493 | 0.6493 | 0.6493 | 0.0 | 79.48 Neigh | 0.048729 | 0.048729 | 0.048729 | 0.0 | 5.97 Comm | 0.029317 | 0.029317 | 0.029317 | 0.0 | 3.59 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.14 Other | | 0.08819 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201397 -390.49996 -390.49996 22.448761 -29.499614 1.5167344 95.329163 -390.49996 0 1201400 -390.49997 -390.49997 -11.886669 -2.4489163 -18.401321 -14.80977 -390.49997 0 1201500 -390.50002 -390.50002 1.1695173 1.9345272 -0.26288381 1.8369087 -390.50002 0 1201600 -390.50002 -390.50002 1.2234891 1.1769101 1.5853531 0.908204 -390.50002 0 1201700 -390.50002 -390.50002 0.39275236 0.3300351 0.044953425 0.80326857 -390.50002 0 1201800 -390.50002 -390.50002 0.022458961 0.023503131 -0.00084039517 0.044714148 -390.50002 0 1201900 -390.50002 -390.50002 -0.0077980111 -0.01537416 -0.015217846 0.0071979722 -390.50002 0 1202000 -390.50002 -390.50002 -0.00045817254 -0.0040154127 -0.0052335681 0.0078744631 -390.50002 0 1202096 -390.50002 -390.50002 -0.0034447303 -0.0025381911 -0.0044778597 -0.0033181402 -390.50002 0 Loop time of 0.533731 on 1 procs for 699 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499957554 -390.500022168 -390.500022168 Force two-norm initial, final = 0.121753 8.507e-06 Force max component initial, final = 0.114847 5.39498e-06 Final line search alpha, max atom move = 1 5.39498e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43356 | 0.43356 | 0.43356 | 0.0 | 81.23 Neigh | 0.021987 | 0.021987 | 0.021987 | 0.0 | 4.12 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 3.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.15 Other | | 0.05882 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202096 -390.49373 -390.49373 -96.504908 -259.01432 -31.290243 0.78983844 -390.49373 0 1202100 -390.49382 -390.49382 -57.109259 6.3575111 -62.410247 -115.27504 -390.49382 0 1202200 -390.49404 -390.49404 -0.34170187 0.076018166 -0.40867105 -0.69245274 -390.49404 0 1202300 -390.49404 -390.49404 0.1707665 0.15778433 0.012050792 0.34246439 -390.49404 0 1202400 -390.49404 -390.49404 0.0039000048 0.020385567 -0.0028842098 -0.0058013426 -390.49404 0 1202500 -390.49404 -390.49404 0.0018246585 0.0025236724 0.0010676731 0.00188263 -390.49404 0 1202600 -390.49404 -390.49404 0.00094133963 0.0017212116 -0.00090831439 0.0020111217 -390.49404 0 1202700 -390.49404 -390.49404 -2.4037019e-05 4.3125098e-05 -0.00012053469 5.2985386e-06 -390.49404 0 1202800 -390.49404 -390.49404 1.9881796e-08 -1.3891076e-05 -6.7910775e-07 1.4629829e-05 -390.49404 0 1202900 -390.49404 -390.49404 8.7683918e-09 2.4363742e-08 -6.3550117e-08 6.5491551e-08 -390.49404 0 1202953 -390.49404 -390.49404 1.0443959e-08 1.3403587e-08 9.3966028e-09 8.5316882e-09 -390.49404 0 Loop time of 0.633653 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493732673 -390.494038628 -390.494038628 Force two-norm initial, final = 0.318824 2.42472e-11 Force max component initial, final = 0.312058 1.61529e-11 Final line search alpha, max atom move = 1 1.61529e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53408 | 0.53408 | 0.53408 | 0.0 | 84.29 Neigh | 0.0059769 | 0.0059769 | 0.0059769 | 0.0 | 0.94 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 3.34 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.15 Other | | 0.07129 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202953 -390.49497 -390.49497 -84.670933 -218.19237 -34.160202 -1.6602321 -390.49497 0 1203000 -390.49534 -390.49534 2.5723135 3.5600267 5.6525609 -1.495647 -390.49534 0 1203100 -390.49534 -390.49534 -0.8204502 -0.58723749 -0.37229327 -1.5018198 -390.49534 0 1203200 -390.49534 -390.49534 -0.011751155 0.2093582 0.25702329 -0.50163496 -390.49534 0 1203300 -390.49534 -390.49534 0.051961635 0.074820639 0.095791427 -0.014727162 -390.49534 0 1203400 -390.49534 -390.49534 -0.014936696 -0.011292331 0.0024597685 -0.035977524 -390.49534 0 1203475 -390.49534 -390.49534 0.0059974936 0.0068557585 0.0085651757 0.0025715465 -390.49534 0 Loop time of 0.38724 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494969229 -390.495341569 -390.495341569 Force two-norm initial, final = 0.273196 1.58549e-05 Force max component initial, final = 0.262836 1.03151e-05 Final line search alpha, max atom move = 1 1.03151e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31492 | 0.31492 | 0.31492 | 0.0 | 81.32 Neigh | 0.016214 | 0.016214 | 0.016214 | 0.0 | 4.19 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 3.47 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.13 Other | | 0.04204 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203475 -390.50148 -390.50148 -64.614169 -134.9692 -43.689355 -15.183948 -390.50148 0 1203500 -390.50192 -390.50192 -13.485269 -1.4121344 -21.066983 -17.976691 -390.50192 0 1203600 -390.50194 -390.50194 0.23667893 -0.36558782 0.88092333 0.19470126 -390.50194 0 1203700 -390.50194 -390.50194 -0.01052195 -0.14159118 0.044650344 0.065374985 -390.50194 0 1203800 -390.50194 -390.50194 -0.0016597711 0.017371767 0.016312236 -0.038663316 -390.50194 0 1203900 -390.50194 -390.50194 -0.006402261 -0.012503823 0.018049125 -0.024752085 -390.50194 0 1204000 -390.50194 -390.50194 0.0053662083 0.0061710502 0.0071091644 0.0028184102 -390.50194 0 1204100 -390.50194 -390.50194 0.016098236 0.025324283 0.019014973 0.003955452 -390.50194 0 1204200 -390.50194 -390.50194 0.00012128417 7.3904716e-06 0.00016593949 0.00019052253 -390.50194 0 1204300 -390.50194 -390.50194 -3.394368e-05 -3.9791404e-05 -3.2782007e-05 -2.9257629e-05 -390.50194 0 1204400 -390.50194 -390.50194 7.0571882e-08 7.9734318e-08 6.594507e-08 6.6036257e-08 -390.50194 0 1204465 -390.50194 -390.50194 7.4602166e-09 6.9624446e-09 7.8063545e-09 7.6118508e-09 -390.50194 0 Loop time of 0.726331 on 1 procs for 990 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501479369 -390.501938422 -390.501938422 Force two-norm initial, final = 0.184436 1.6246e-11 Force max component initial, final = 0.16256 9.40051e-12 Final line search alpha, max atom move = 1 9.40051e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60604 | 0.60604 | 0.60604 | 0.0 | 83.44 Neigh | 0.012916 | 0.012916 | 0.012916 | 0.0 | 1.78 Comm | 0.02444 | 0.02444 | 0.02444 | 0.0 | 3.36 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.15 Other | | 0.08167 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204465 -390.5111 -390.5111 -23.497827 -64.903972 -37.428547 31.839037 -390.5111 0 1204500 -390.51139 -390.51139 -1.0163694 -7.2959208 4.5418849 -0.29507232 -390.51139 0 1204600 -390.51139 -390.51139 -0.11705806 -0.1114428 -0.25145148 0.011720089 -390.51139 0 1204700 -390.51139 -390.51139 0.003352245 0.0055968496 0.0030152248 0.0014446605 -390.51139 0 1204796 -390.51139 -390.51139 0.0010214678 -0.0099041286 -0.00065917823 0.01362771 -390.51139 0 Loop time of 0.256681 on 1 procs for 331 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511098139 -390.511394114 -390.511394114 Force two-norm initial, final = 0.116129 2.04247e-05 Force max component initial, final = 0.0781623 1.64097e-05 Final line search alpha, max atom move = 1 1.64097e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20742 | 0.20742 | 0.20742 | 0.0 | 80.81 Neigh | 0.011797 | 0.011797 | 0.011797 | 0.0 | 4.60 Comm | 0.0090442 | 0.0090442 | 0.0090442 | 0.0 | 3.52 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.14 Other | | 0.02801 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204796 -390.52087 -390.52087 36.485463 7.4524331 -24.307733 126.31169 -390.52087 0 1204800 -390.52102 -390.52102 -12.536421 -112.0725 28.373223 46.09001 -390.52102 0 1204900 -390.52107 -390.52107 -9.2118942 3.2443422 -15.537702 -15.342323 -390.52107 0 1205000 -390.52108 -390.52108 4.6016719 4.6565825 4.8420788 4.3063545 -390.52108 0 1205100 -390.52108 -390.52108 0.92486516 1.6100701 0.56707814 0.59744727 -390.52108 0 1205200 -390.52108 -390.52108 -0.0044629092 0.037637409 -0.047846095 -0.0031800423 -390.52108 0 1205300 -390.52108 -390.52108 0.044841601 0.079668881 0.042753772 0.01210215 -390.52108 0 1205400 -390.52108 -390.52108 -0.021576154 0.0029963369 -0.036179955 -0.031544845 -390.52108 0 1205500 -390.52108 -390.52108 -0.14380659 -0.1499576 -0.11893035 -0.16253182 -390.52108 0 1205600 -390.52108 -390.52108 -0.0061151028 0.00044771858 -0.010790474 -0.0080025525 -390.52108 0 1205700 -390.52108 -390.52108 0.000613682 0.0013618193 -0.00044925515 0.00092848185 -390.52108 0 1205762 -390.52108 -390.52108 -0.0022267755 -0.003547667 -0.00088976682 -0.0022428928 -390.52108 0 Loop time of 0.732829 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520865478 -390.521080841 -390.521080841 Force two-norm initial, final = 0.161903 5.428e-06 Force max component initial, final = 0.152107 4.2726e-06 Final line search alpha, max atom move = 1 4.2726e-06 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58927 | 0.58927 | 0.58927 | 0.0 | 80.41 Neigh | 0.035877 | 0.035877 | 0.035877 | 0.0 | 4.90 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 3.55 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.03 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.15 Other | | 0.08034 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205762 -390.52801 -390.52801 49.860839 40.829024 -17.994644 126.74814 -390.52801 0 1205800 -390.52809 -390.52809 4.3487136 5.9447352 6.2971295 0.80427594 -390.52809 0 1205900 -390.52811 -390.52811 -2.5722307 -0.55284518 -5.5052781 -1.6585687 -390.52811 0 1206000 -390.52811 -390.52811 -0.039230142 0.12521985 -0.43123239 0.18832212 -390.52811 0 1206100 -390.52811 -390.52811 0.0048119532 -0.013742782 0.034567804 -0.0063891631 -390.52811 0 1206200 -390.52811 -390.52811 -0.0054092112 -0.0046530966 -0.0034542659 -0.0081202709 -390.52811 0 1206245 -390.52811 -390.52811 -0.0030253825 -0.0029826292 -0.0055805063 -0.00051301193 -390.52811 0 Loop time of 0.390587 on 1 procs for 483 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528007625 -390.528112615 -390.528112615 Force two-norm initial, final = 0.164192 1.50601e-05 Force max component initial, final = 0.152643 6.72178e-06 Final line search alpha, max atom move = 1 6.72178e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30796 | 0.30796 | 0.30796 | 0.0 | 78.85 Neigh | 0.025158 | 0.025158 | 0.025158 | 0.0 | 6.44 Comm | 0.014104 | 0.014104 | 0.014104 | 0.0 | 3.61 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.13 Other | | 0.04275 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206245 -390.528 -390.528 -13.607263 12.874397 -17.884739 -35.811446 -390.528 0 1206300 -390.52801 -390.52801 -0.25988591 0.49322951 -1.2278158 -0.04507139 -390.52801 0 1206400 -390.52801 -390.52801 -0.081857996 -0.19725633 0.054539592 -0.10285725 -390.52801 0 1206500 -390.52801 -390.52801 0.38267001 0.39123383 0.35166009 0.4051161 -390.52801 0 1206600 -390.52801 -390.52801 0.0022044784 -0.00011592157 -0.0068146679 0.013544025 -390.52801 0 1206639 -390.52801 -390.52801 -0.022071375 -0.022312965 -0.019336401 -0.024564759 -390.52801 0 Loop time of 0.259783 on 1 procs for 394 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527998552 -390.528011462 -390.528011462 Force two-norm initial, final = 0.0508029 4.67102e-05 Force max component initial, final = 0.0431312 2.95866e-05 Final line search alpha, max atom move = 1 2.95866e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21744 | 0.21744 | 0.21744 | 0.0 | 83.70 Neigh | 0.0032511 | 0.0032511 | 0.0032511 | 0.0 | 1.25 Comm | 0.0096915 | 0.0096915 | 0.0096915 | 0.0 | 3.73 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.15 Other | | 0.02895 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206639 -390.51835 -390.51835 -41.795335 1.6652216 -15.994046 -111.05718 -390.51835 0 1206700 -390.51849 -390.51849 -1.2119529 -2.0392857 -0.22629808 -1.370275 -390.51849 0 1206800 -390.51849 -390.51849 -0.63356267 0.50102095 -0.72243402 -1.6792749 -390.51849 0 1206900 -390.51849 -390.51849 -0.22466155 0.15128715 -0.74490785 -0.080363954 -390.51849 0 1207000 -390.51849 -390.51849 -0.35875596 -0.23063046 -0.49223118 -0.35340624 -390.51849 0 1207100 -390.51849 -390.51849 -0.010127939 -0.01725448 -0.013436367 0.00030702991 -390.51849 0 1207200 -390.51849 -390.51849 -0.067417947 -0.081674899 -0.075405871 -0.045173071 -390.51849 0 1207300 -390.51849 -390.51849 -0.0048408492 -0.0023168649 -0.0027369363 -0.0094687465 -390.51849 0 1207400 -390.51849 -390.51849 -0.00023008047 0.00039282112 -0.00095265403 -0.0001304085 -390.51849 0 Loop time of 0.562711 on 1 procs for 761 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518346211 -390.518493424 -390.518493424 Force two-norm initial, final = 0.140459 1.93378e-06 Force max component initial, final = 0.133751 1.14723e-06 Final line search alpha, max atom move = 1 1.14723e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46547 | 0.46547 | 0.46547 | 0.0 | 82.72 Neigh | 0.013093 | 0.013093 | 0.013093 | 0.0 | 2.33 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 3.45 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.14 Other | | 0.0638 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207400 -390.49857 -390.49857 19.258073 37.096901 3.8653184 16.812 -390.49857 0 1207500 -390.49929 -390.49929 2.2152773 2.2015924 2.4047408 2.0394988 -390.49929 0 1207600 -390.49929 -390.49929 -0.23415696 0.091661178 -1.1401116 0.34597949 -390.49929 0 1207700 -390.49929 -390.49929 0.28127009 0.12506389 0.21108924 0.50765714 -390.49929 0 1207800 -390.49929 -390.49929 -0.031287566 -0.039246521 -0.056231855 0.0016156787 -390.49929 0 1207900 -390.49929 -390.49929 0.02026567 0.021571452 0.02741516 0.011810398 -390.49929 0 1208000 -390.49929 -390.49929 -0.001228858 -0.0021142353 -0.0027423941 0.0011700554 -390.49929 0 1208022 -390.49929 -390.49929 -0.004283277 -0.0015587228 -0.00068149139 -0.010609617 -390.49929 0 Loop time of 0.444659 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498568043 -390.49929309 -390.49929309 Force two-norm initial, final = 0.100827 1.43944e-05 Force max component initial, final = 0.0446752 1.27768e-05 Final line search alpha, max atom move = 1 1.27768e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36156 | 0.36156 | 0.36156 | 0.0 | 81.31 Neigh | 0.01823 | 0.01823 | 0.01823 | 0.0 | 4.10 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 3.50 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.15 Other | | 0.04851 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208022 -390.46936 -390.46936 114.11562 78.680553 39.044335 224.62198 -390.46936 0 1208100 -390.47161 -390.47161 -32.441187 -28.432054 -37.338438 -31.55307 -390.47161 0 1208200 -390.47166 -390.47166 0.92958719 1.5019705 0.38556875 0.90122236 -390.47166 0 1208300 -390.47166 -390.47166 -1.8119724 -1.7893257 -2.5524514 -1.0941402 -390.47166 0 1208400 -390.47166 -390.47166 -0.16443358 -0.32376376 -0.18759047 0.0180535 -390.47166 0 1208500 -390.47166 -390.47166 -0.03536726 -0.052228064 -0.029747174 -0.024126542 -390.47166 0 1208600 -390.47166 -390.47166 0.01446884 0.042978493 0.0090620372 -0.0086340096 -390.47166 0 1208700 -390.47166 -390.47166 0.019857193 0.028523274 0.0082424035 0.022805902 -390.47166 0 1208737 -390.47166 -390.47166 0.037320882 0.023866579 0.056220455 0.031875611 -390.47166 0 Loop time of 0.544478 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469361373 -390.471663211 -390.471663211 Force two-norm initial, final = 0.325965 8.37713e-05 Force max component initial, final = 0.270533 6.77288e-05 Final line search alpha, max atom move = 1 6.77288e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41951 | 0.41951 | 0.41951 | 0.0 | 77.05 Neigh | 0.046967 | 0.046967 | 0.046967 | 0.0 | 8.63 Comm | 0.020193 | 0.020193 | 0.020193 | 0.0 | 3.71 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.14 Other | | 0.05692 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208737 -390.43546 -390.43546 175.31444 113.28342 65.618661 347.04124 -390.43546 0 1208800 -390.43903 -390.43903 11.889949 14.334459 18.099211 3.2361767 -390.43903 0 1208900 -390.4392 -390.4392 0.17508503 7.2616349 -8.4749211 1.7385414 -390.4392 0 1209000 -390.43922 -390.43922 -9.9901802 -11.431202 -12.700288 -5.8390507 -390.43922 0 1209100 -390.43922 -390.43922 0.44758402 -0.71669124 0.81233492 1.2471084 -390.43922 0 1209200 -390.43922 -390.43922 0.81749236 0.99722526 1.0517116 0.40354018 -390.43922 0 1209300 -390.43922 -390.43922 -0.1589256 -0.050738399 -0.24520916 -0.18082923 -390.43922 0 1209400 -390.43922 -390.43922 -0.067014193 0.019765524 -0.21679003 -0.0040180711 -390.43922 0 1209500 -390.43922 -390.43922 0.020501205 0.037790819 0.019832291 0.0038805054 -390.43922 0 1209600 -390.43922 -390.43922 0.0053345689 0.0096060505 0.0014463117 0.0049513445 -390.43922 0 1209700 -390.43922 -390.43922 0.0010853139 0.0032885532 0.0031123753 -0.0031449866 -390.43922 0 1209765 -390.43922 -390.43922 -0.00024318172 -0.00030114216 -0.00035278928 -7.561371e-05 -390.43922 0 Loop time of 0.765678 on 1 procs for 1028 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435456862 -390.439217549 -390.439217549 Force two-norm initial, final = 0.484528 7.35937e-07 Force max component initial, final = 0.418076 4.25155e-07 Final line search alpha, max atom move = 1 4.25155e-07 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59771 | 0.59771 | 0.59771 | 0.0 | 78.06 Neigh | 0.059023 | 0.059023 | 0.059023 | 0.0 | 7.71 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 3.64 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.14 Other | | 0.07981 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 172 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209765 -390.40196 -390.40196 232.41031 151.80208 97.997734 447.43112 -390.40196 0 1209800 -390.40625 -390.40625 -61.356462 -0.79663984 -12.430552 -170.84219 -390.40625 0 1209900 -390.40672 -390.40672 3.7980442 -1.902146 15.868214 -2.5719358 -390.40672 0 1210000 -390.40676 -390.40676 -0.51636459 -4.6709417 1.4153683 1.7064797 -390.40676 0 1210100 -390.40676 -390.40676 0.94026602 1.6317935 0.47775932 0.71124524 -390.40676 0 1210200 -390.40676 -390.40676 -0.87332636 -1.8245606 -0.27996437 -0.51545411 -390.40676 0 1210300 -390.40677 -390.40677 -0.37508511 -0.32089302 -0.69560296 -0.10875936 -390.40677 0 1210400 -390.40677 -390.40677 0.014212414 0.013804555 0.014429802 0.014402885 -390.40677 0 1210500 -390.40677 -390.40677 0.015227775 0.016708512 0.01014675 0.018828063 -390.40677 0 1210600 -390.40677 -390.40677 0.0034613849 -0.00011554188 0.010795851 -0.00029615484 -390.40677 0 1210700 -390.40677 -390.40677 0.0017284701 0.0047586171 0.0016515029 -0.0012247095 -390.40677 0 1210800 -390.40677 -390.40677 0.0053507808 0.0026210227 0.0050125114 0.0084188084 -390.40677 0 1210900 -390.40677 -390.40677 0.0016404999 0.0015211948 0.0012424963 0.0021578085 -390.40677 0 1211000 -390.40677 -390.40677 -0.0003716332 -0.00013280751 -0.0010596625 7.7570418e-05 -390.40677 0 1211100 -390.40677 -390.40677 -8.1731222e-05 8.2337455e-05 -9.3210607e-05 -0.00023432051 -390.40677 0 1211200 -390.40677 -390.40677 2.6806104e-06 -3.5677428e-06 -5.119795e-06 1.6729369e-05 -390.40677 0 1211300 -390.40677 -390.40677 2.2530085e-07 1.463071e-07 3.215006e-07 2.0809485e-07 -390.40677 0 1211352 -390.40677 -390.40677 -5.9212505e-10 8.8164254e-10 -8.5238254e-10 -1.8056351e-09 -390.40677 0 Loop time of 1.13609 on 1 procs for 1587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401960944 -390.406765123 -390.406765123 Force two-norm initial, final = 0.61951 3.40965e-12 Force max component initial, final = 0.539205 2.17588e-12 Final line search alpha, max atom move = 1 2.17588e-12 Iterations, force evaluations = 1587 3174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90711 | 0.90711 | 0.90711 | 0.0 | 79.84 Neigh | 0.063851 | 0.063851 | 0.063851 | 0.0 | 5.62 Comm | 0.04114 | 0.04114 | 0.04114 | 0.0 | 3.62 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.03 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.14 Other | | 0.1221 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 181 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211352 -390.37362 -390.37362 273.72639 196.78945 129.79015 494.59959 -390.37362 0 1211400 -390.3785 -390.3785 -13.360208 21.295291 -16.425685 -44.950231 -390.3785 0 1211500 -390.37876 -390.37876 -4.2137781 -7.3246878 -3.339561 -1.9770856 -390.37876 0 1211600 -390.37882 -390.37882 0.11269273 1.1227377 -2.9106353 2.1259758 -390.37882 0 1211700 -390.37882 -390.37882 -1.9575913 -0.27084335 -2.9470826 -2.6548479 -390.37882 0 1211800 -390.37882 -390.37882 0.063757567 0.085690519 0.10730816 -0.0017259771 -390.37882 0 1211900 -390.37882 -390.37882 0.41480371 0.5126034 0.63660039 0.095207348 -390.37882 0 1212000 -390.37882 -390.37882 -0.017468514 -0.0067184768 0.080364529 -0.1260516 -390.37882 0 1212100 -390.37882 -390.37882 0.013564968 0.036243658 0.010400004 -0.0059487568 -390.37882 0 1212200 -390.37882 -390.37882 0.015060554 0.027923097 0.016059021 0.0011995447 -390.37882 0 1212211 -390.37882 -390.37882 -0.004402821 -0.0049047876 -0.0011967017 -0.0071069739 -390.37882 0 Loop time of 0.677293 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373615362 -390.378817227 -390.378817227 Force two-norm initial, final = 0.696787 1.09167e-05 Force max component initial, final = 0.5963 8.56839e-06 Final line search alpha, max atom move = 1 8.56839e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51845 | 0.51845 | 0.51845 | 0.0 | 76.55 Neigh | 0.060282 | 0.060282 | 0.060282 | 0.0 | 8.90 Comm | 0.025407 | 0.025407 | 0.025407 | 0.0 | 3.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.14 Other | | 0.07204 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 168 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212211 -390.35153 -390.35153 237.28094 136.75123 100.62991 474.46167 -390.35153 0 1212300 -390.35573 -390.35573 -0.61729762 -16.95064 10.584122 4.5146248 -390.35573 0 1212400 -390.35588 -390.35588 0.83603042 7.8523616 -1.4929258 -3.8513445 -390.35588 0 1212500 -390.35588 -390.35588 4.8192459 9.2121793 2.8986937 2.3468646 -390.35588 0 1212600 -390.35588 -390.35588 -0.018875516 -0.16352634 0.35530658 -0.24840679 -390.35588 0 1212700 -390.35588 -390.35588 -0.35642905 -0.43089268 0.57823188 -1.2166264 -390.35588 0 1212800 -390.35588 -390.35588 -0.01411768 -0.02109493 0.022674576 -0.043932684 -390.35588 0 1212802 -390.35588 -390.35588 -0.0071217614 -0.0067877812 0.01325579 -0.027833294 -390.35588 0 Loop time of 0.459177 on 1 procs for 591 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351532205 -390.355883909 -390.355883909 Force two-norm initial, final = 0.641824 5.15153e-05 Force max component initial, final = 0.572298 3.35711e-05 Final line search alpha, max atom move = 1 3.35711e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34222 | 0.34222 | 0.34222 | 0.0 | 74.53 Neigh | 0.05148 | 0.05148 | 0.05148 | 0.0 | 11.21 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 3.86 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.13 Other | | 0.04702 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 140 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212802 -390.33201 -390.33201 166.58587 33.011682 57.002643 409.74328 -390.33201 0 1212900 -390.3351 -390.3351 -69.821534 -61.356547 -71.033242 -77.074814 -390.3351 0 1213000 -390.33522 -390.33522 -1.6971648 0.96269881 -3.4904484 -2.5637446 -390.33522 0 1213100 -390.33522 -390.33522 2.0429238 2.8830976 1.9149215 1.3307524 -390.33522 0 1213200 -390.33523 -390.33523 0.77981533 1.5298572 0.60144851 0.20814024 -390.33523 0 1213300 -390.33523 -390.33523 0.048404116 0.31319482 -0.10369194 -0.064290532 -390.33523 0 1213400 -390.33523 -390.33523 -0.068929561 -0.15394341 -0.076347766 0.02350249 -390.33523 0 1213476 -390.33523 -390.33523 0.048974686 -0.010245947 0.099928473 0.057241531 -390.33523 0 Loop time of 0.580096 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332006396 -390.335228586 -390.335228586 Force two-norm initial, final = 0.531753 0.00015038 Force max component initial, final = 0.494427 0.000120621 Final line search alpha, max atom move = 1 0.000120621 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39907 | 0.39907 | 0.39907 | 0.0 | 68.79 Neigh | 0.1003 | 0.1003 | 0.1003 | 0.0 | 17.29 Comm | 0.023988 | 0.023988 | 0.023988 | 0.0 | 4.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.12 Other | | 0.05592 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 263 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213476 -390.31355 -390.31355 162.74516 40.692274 66.369231 381.17397 -390.31355 0 1213500 -390.31568 -390.31568 -162.45617 -126.58016 -152.68459 -208.10376 -390.31568 0 1213600 -390.31613 -390.31613 13.980107 12.443719 12.810043 16.686559 -390.31613 0 1213700 -390.31615 -390.31615 -2.4209037 -7.2972257 -1.5689353 1.6034498 -390.31615 0 1213800 -390.31615 -390.31615 -1.2212596 -2.9615326 -0.9597363 0.25748994 -390.31615 0 1213900 -390.31616 -390.31616 0.40934553 0.1622262 0.47452643 0.59128394 -390.31616 0 1214000 -390.31616 -390.31616 -0.32652703 -0.18608976 -0.3666301 -0.42686122 -390.31616 0 1214100 -390.31616 -390.31616 0.0012046263 0.016901989 -0.0049073833 -0.0083807265 -390.31616 0 1214200 -390.31616 -390.31616 0.012947169 0.02619747 -0.057483571 0.070127608 -390.31616 0 1214300 -390.31616 -390.31616 0.009760726 -0.018199037 0.0076578133 0.039823402 -390.31616 0 1214400 -390.31616 -390.31616 -7.844948e-06 0.00031623478 7.0315121e-05 -0.00041008474 -390.31616 0 1214500 -390.31616 -390.31616 5.7745897e-05 0.00033448795 0.00014828557 -0.00030953583 -390.31616 0 1214522 -390.31616 -390.31616 6.9631537e-05 0.00010580767 8.878603e-05 1.4300916e-05 -390.31616 0 Loop time of 0.801903 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313549008 -390.316157142 -390.316157142 Force two-norm initial, final = 0.497209 1.7967e-07 Force max component initial, final = 0.460109 1.27764e-07 Final line search alpha, max atom move = 1 1.27764e-07 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60852 | 0.60852 | 0.60852 | 0.0 | 75.88 Neigh | 0.07813 | 0.07813 | 0.07813 | 0.0 | 9.74 Comm | 0.030225 | 0.030225 | 0.030225 | 0.0 | 3.77 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.14 Other | | 0.08371 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 218 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214522 -390.31898 -390.31898 8.0115357 3.6710307 35.151559 -14.787982 -390.31898 0 1214600 -390.31899 -390.31899 -0.2542904 0.18123822 -0.28743234 -0.65667709 -390.31899 0 1214700 -390.31899 -390.31899 -0.038786194 0.034858826 -0.15535047 0.0041330592 -390.31899 0 1214800 -390.31899 -390.31899 -0.14582717 -0.20036437 -0.21556708 -0.021550047 -390.31899 0 1214900 -390.31899 -390.31899 0.011835526 0.019646468 0.0087515673 0.0071085432 -390.31899 0 1215000 -390.31899 -390.31899 -0.00076464158 -0.0007683052 -0.0008340687 -0.00069155084 -390.31899 0 1215100 -390.31899 -390.31899 -3.4801667e-05 -4.3218359e-05 -2.0297066e-05 -4.0889576e-05 -390.31899 0 1215200 -390.31899 -390.31899 -3.6382495e-07 7.9322448e-07 -4.8156927e-07 -1.4031301e-06 -390.31899 0 1215300 -390.31899 -390.31899 -7.3742616e-10 1.2302252e-09 -1.5475026e-09 -1.8950011e-09 -390.31899 0 1215321 -390.31899 -390.31899 -6.8658046e-09 -4.5030477e-09 -7.0460561e-09 -9.04831e-09 -390.31899 0 Loop time of 0.559909 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.318981203 -390.318991753 -390.318991753 Force two-norm initial, final = 0.0471575 1.53822e-11 Force max component initial, final = 0.0424433 1.09256e-11 Final line search alpha, max atom move = 1 1.09256e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46621 | 0.46621 | 0.46621 | 0.0 | 83.27 Neigh | 0.009696 | 0.009696 | 0.009696 | 0.0 | 1.73 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 3.48 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.15 Other | | 0.06356 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215321 -390.30028 -390.30028 160.63322 53.51429 77.939754 350.44561 -390.30028 0 1215400 -390.3023 -390.3023 18.272447 23.569783 18.62286 12.624697 -390.3023 0 1215500 -390.30237 -390.30237 24.44355 29.229311 26.233159 17.868179 -390.30237 0 1215600 -390.30238 -390.30238 -1.4448818 -2.7269291 -1.2505873 -0.35712897 -390.30238 0 1215700 -390.30239 -390.30239 -0.67246133 -0.18386659 -0.66168001 -1.1718374 -390.30239 0 1215800 -390.30239 -390.30239 -0.51256129 -0.83612935 -0.48639121 -0.21516331 -390.30239 0 1215900 -390.30239 -390.30239 0.77127611 0.82692229 0.61723268 0.86967337 -390.30239 0 1216000 -390.30239 -390.30239 0.0015268772 0.05944288 -0.017618166 -0.037244082 -390.30239 0 1216100 -390.30239 -390.30239 -0.00058051218 -0.0046447035 -0.001121697 0.0040248639 -390.30239 0 1216200 -390.30239 -390.30239 0.037157155 0.037823067 0.043116941 0.030531457 -390.30239 0 1216300 -390.30239 -390.30239 0.0051333496 0.0022768339 0.0032454559 0.0098777589 -390.30239 0 1216400 -390.30239 -390.30239 0.0063310756 0.0062638577 0.0099020828 0.0028272862 -390.30239 0 1216500 -390.30239 -390.30239 0.00049875921 0.00073658106 0.00077413028 -1.4433706e-05 -390.30239 0 1216600 -390.30239 -390.30239 0.00058789743 0.00010240943 0.0011567708 0.00050451202 -390.30239 0 1216611 -390.30239 -390.30239 -0.00013551558 -0.00017864351 0.00010913766 -0.0003370409 -390.30239 0 Loop time of 1.02439 on 1 procs for 1290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.300280393 -390.302387599 -390.302387599 Force two-norm initial, final = 0.462315 4.95036e-07 Force max component initial, final = 0.42314 4.0694e-07 Final line search alpha, max atom move = 1 4.0694e-07 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78478 | 0.78478 | 0.78478 | 0.0 | 76.61 Neigh | 0.091155 | 0.091155 | 0.091155 | 0.0 | 8.90 Comm | 0.038162 | 0.038162 | 0.038162 | 0.0 | 3.73 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.03 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.14 Other | | 0.1086 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 242 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216611 -390.28703 -390.28703 158.62922 76.357959 92.869773 306.65993 -390.28703 0 1216700 -390.2886 -390.2886 -29.66881 -31.233946 -19.57355 -38.198933 -390.2886 0 1216800 -390.28864 -390.28864 2.0285492 7.4822486 1.2780317 -2.6746328 -390.28864 0 1216900 -390.28865 -390.28865 -0.69482412 -2.1797808 0.15394876 -0.058640359 -390.28865 0 1217000 -390.28865 -390.28865 0.47088728 -0.13835278 0.5460311 1.0049835 -390.28865 0 1217100 -390.28865 -390.28865 -0.67252907 -0.52167718 -0.60087971 -0.89503032 -390.28865 0 1217200 -390.28865 -390.28865 0.25874904 0.029249067 0.5364173 0.21058077 -390.28865 0 1217300 -390.28865 -390.28865 -0.03616548 -0.034894924 -0.044459596 -0.029141918 -390.28865 0 1217400 -390.28865 -390.28865 0.0038433992 0.00036357304 0.021525372 -0.010358747 -390.28865 0 1217500 -390.28865 -390.28865 -0.00060365743 -0.0041142509 0.00072980267 0.0015734759 -390.28865 0 1217600 -390.28865 -390.28865 7.9144106e-05 0.00022464157 0.00045280053 -0.00044000978 -390.28865 0 1217656 -390.28865 -390.28865 -1.4267468e-06 -1.1805251e-05 -1.4457162e-05 2.1982173e-05 -390.28865 0 Loop time of 0.78853 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.287034028 -390.288652923 -390.288652923 Force two-norm initial, final = 0.417487 4.07626e-08 Force max component initial, final = 0.370372 2.655e-08 Final line search alpha, max atom move = 1 2.655e-08 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59945 | 0.59945 | 0.59945 | 0.0 | 76.02 Neigh | 0.07654 | 0.07654 | 0.07654 | 0.0 | 9.71 Comm | 0.029816 | 0.029816 | 0.029816 | 0.0 | 3.78 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.13 Other | | 0.08143 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 202 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217656 -390.27667 -390.27667 119.87464 87.176752 30.983207 241.46396 -390.27667 0 1217700 -390.27758 -390.27758 7.0557043 10.4321 10.588538 0.14647564 -390.27758 0 1217800 -390.27764 -390.27764 9.8782426 17.899293 8.6867837 3.0486512 -390.27764 0 1217900 -390.27765 -390.27765 1.6369223 1.0864236 1.816117 2.0082265 -390.27765 0 1218000 -390.27766 -390.27766 -0.14178187 -0.20076564 -0.13559755 -0.088982433 -390.27766 0 1218100 -390.27766 -390.27766 -0.29523563 -0.24582205 -0.27194856 -0.36793627 -390.27766 0 1218200 -390.27766 -390.27766 0.037748828 -0.032098605 0.14715868 -0.0018135896 -390.27766 0 1218300 -390.27766 -390.27766 0.0057492974 0.0072534252 0.0017795187 0.0082149483 -390.27766 0 1218371 -390.27766 -390.27766 0.03136014 0.019058428 0.085221195 -0.010199202 -390.27766 0 Loop time of 0.582635 on 1 procs for 715 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276669647 -390.277657207 -390.277657207 Force two-norm initial, final = 0.328119 0.000106435 Force max component initial, final = 0.291716 0.000102983 Final line search alpha, max atom move = 1 0.000102983 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42124 | 0.42124 | 0.42124 | 0.0 | 72.30 Neigh | 0.079048 | 0.079048 | 0.079048 | 0.0 | 13.57 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 3.94 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.13 Other | | 0.05849 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 206 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218371 -390.26882 -390.26882 119.90618 118.81059 36.668502 204.23946 -390.26882 0 1218400 -390.26942 -390.26942 -46.993195 -37.882304 -57.62651 -45.47077 -390.26942 0 1218500 -390.26947 -390.26947 -1.4314782 -0.31262233 -1.5612171 -2.4205953 -390.26947 0 1218600 -390.26948 -390.26948 -1.3747794 1.4127078 -1.9781426 -3.5589035 -390.26948 0 1218700 -390.26948 -390.26948 4.3025105 5.9968147 4.2692375 2.6414791 -390.26948 0 1218800 -390.26948 -390.26948 0.38200572 -3.5252819 1.1811032 3.4901959 -390.26948 0 1218900 -390.26948 -390.26948 0.19600011 0.30227627 -0.0186495 0.30437357 -390.26948 0 1219000 -390.26948 -390.26948 0.03561421 0.078846841 0.089401737 -0.061405949 -390.26948 0 1219100 -390.26948 -390.26948 0.037738785 -0.036777121 0.050444018 0.099549457 -390.26948 0 1219130 -390.26948 -390.26948 0.00055375448 0.0020089291 -0.0007631681 0.00041550246 -390.26948 0 Loop time of 0.589698 on 1 procs for 759 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268822733 -390.269484949 -390.269484949 Force two-norm initial, final = 0.300591 1.30636e-05 Force max component initial, final = 0.246794 3.28588e-06 Final line search alpha, max atom move = 1 3.28588e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45155 | 0.45155 | 0.45155 | 0.0 | 76.57 Neigh | 0.053379 | 0.053379 | 0.053379 | 0.0 | 9.05 Comm | 0.022021 | 0.022021 | 0.022021 | 0.0 | 3.73 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.15 Other | | 0.0617 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219130 -390.26443 -390.26443 128.33558 165.51093 46.262379 173.23344 -390.26443 0 1219200 -390.26486 -390.26486 -2.605855 -12.403261 -1.4357905 6.0214864 -390.26486 0 1219300 -390.26487 -390.26487 1.6181665 2.1965652 1.2867504 1.3711837 -390.26487 0 1219400 -390.26487 -390.26487 -0.033812282 0.084308111 -0.092824171 -0.092920785 -390.26487 0 1219500 -390.26487 -390.26487 -0.17290613 -0.14422673 -0.038884423 -0.33560724 -390.26487 0 1219600 -390.26487 -390.26487 -0.023047841 -0.00043595245 -0.080748686 0.012041117 -390.26487 0 1219700 -390.26487 -390.26487 -0.014822665 -0.045337296 -0.01574435 0.01661365 -390.26487 0 1219800 -390.26487 -390.26487 0.020574846 0.04190469 0.014319539 0.005500309 -390.26487 0 1219900 -390.26487 -390.26487 -0.001053051 -0.013030717 -0.00030689215 0.010178456 -390.26487 0 1220000 -390.26487 -390.26487 0.0016540342 -0.00063168003 0.0060326022 -0.00043881956 -390.26487 0 1220100 -390.26487 -390.26487 0.00087821592 0.00071556814 0.00086152698 0.0010575527 -390.26487 0 1220158 -390.26487 -390.26487 0.001045135 -0.00041231771 0.0036497657 -0.00010204312 -390.26487 0 Loop time of 0.71811 on 1 procs for 1028 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264426775 -390.264869915 -390.264869915 Force two-norm initial, final = 0.302281 5.43631e-06 Force max component initial, final = 0.209362 4.4119e-06 Final line search alpha, max atom move = 1 4.4119e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59047 | 0.59047 | 0.59047 | 0.0 | 82.23 Neigh | 0.020374 | 0.020374 | 0.020374 | 0.0 | 2.84 Comm | 0.025084 | 0.025084 | 0.025084 | 0.0 | 3.49 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.03 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.14 Other | | 0.0809 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220158 -390.26402 -390.26402 95.280088 124.35078 52.821128 108.66835 -390.26402 0 1220200 -390.2642 -390.2642 -9.8841899 -4.8662923 -22.648518 -2.1377591 -390.2642 0 1220300 -390.26423 -390.26423 3.6779161 -1.2023247 10.337945 1.898128 -390.26423 0 1220400 -390.26424 -390.26424 -0.76512191 0.75801458 -2.975266 -0.078114327 -390.26424 0 1220500 -390.26424 -390.26424 0.15306293 -0.16011116 0.58300481 0.036295145 -390.26424 0 1220600 -390.26424 -390.26424 0.088599023 -0.092690894 0.21035109 0.14813687 -390.26424 0 1220700 -390.26424 -390.26424 0.029955263 0.038378372 0.026940619 0.024546799 -390.26424 0 1220722 -390.26424 -390.26424 -0.0871871 -0.12227385 -0.11802614 -0.021261312 -390.26424 0 Loop time of 0.406475 on 1 procs for 564 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264017091 -390.264237204 -390.264237204 Force two-norm initial, final = 0.213635 0.000219132 Force max component initial, final = 0.150311 0.000147812 Final line search alpha, max atom move = 1 0.000147812 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32728 | 0.32728 | 0.32728 | 0.0 | 80.52 Neigh | 0.018951 | 0.018951 | 0.018951 | 0.0 | 4.66 Comm | 0.014586 | 0.014586 | 0.014586 | 0.0 | 3.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.14 Other | | 0.04494 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220722 -390.26416 -390.26416 17.946886 16.250536 18.313063 19.277059 -390.26416 0 1220800 -390.26417 -390.26417 -0.72084001 -0.46639819 -1.3252518 -0.37087006 -390.26417 0 1220900 -390.26417 -390.26417 0.14024395 0.19514997 0.19764952 0.027932367 -390.26417 0 1220999 -390.26417 -390.26417 -0.015399281 0.018234634 -0.050225547 -0.014206932 -390.26417 0 Loop time of 0.204298 on 1 procs for 277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264164127 -390.264169751 -390.264169751 Force two-norm initial, final = 0.0383622 7.14177e-05 Force max component initial, final = 0.0233054 6.07219e-05 Final line search alpha, max atom move = 1 6.07219e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16982 | 0.16982 | 0.16982 | 0.0 | 83.12 Neigh | 0.0036418 | 0.0036418 | 0.0036418 | 0.0 | 1.78 Comm | 0.007051 | 0.007051 | 0.007051 | 0.0 | 3.45 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.14 Other | | 0.02345 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220999 -390.26414 -390.26414 -55.10317 -29.677907 -75.944258 -59.687345 -390.26414 0 1221000 -390.26415 -390.26415 14.205626 33.788584 4.727024 4.1012701 -390.26415 0 1221100 -390.26421 -390.26421 1.0879229 0.41384303 2.3194303 0.5304954 -390.26421 0 1221200 -390.26422 -390.26422 2.2065722 1.1017011 4.6710451 0.84697028 -390.26422 0 1221300 -390.26422 -390.26422 0.045887857 0.070826466 0.076003448 -0.0091663427 -390.26422 0 1221400 -390.26422 -390.26422 -0.015007882 0.0066004901 -0.022868656 -0.028755479 -390.26422 0 1221500 -390.26422 -390.26422 -0.0057965781 -0.00012837727 -0.011755783 -0.0055055743 -390.26422 0 1221600 -390.26422 -390.26422 -0.0013925288 -0.0014623475 -0.0011341663 -0.0015810726 -390.26422 0 1221700 -390.26422 -390.26422 -1.5005866e-05 -8.9351789e-06 -3.0971281e-05 -5.1111369e-06 -390.26422 0 1221800 -390.26422 -390.26422 1.4441772e-07 6.0539133e-08 1.9043308e-07 1.8228093e-07 -390.26422 0 1221859 -390.26422 -390.26422 4.795605e-09 1.5126484e-09 -6.4120286e-10 1.3515369e-08 -390.26422 0 Loop time of 0.610214 on 1 procs for 860 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264144235 -390.26421689 -390.26421689 Force two-norm initial, final = 0.124347 2.73898e-11 Force max component initial, final = 0.0918163 1.63392e-11 Final line search alpha, max atom move = 1 1.63392e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51448 | 0.51448 | 0.51448 | 0.0 | 84.31 Neigh | 0.003937 | 0.003937 | 0.003937 | 0.0 | 0.65 Comm | 0.020589 | 0.020589 | 0.020589 | 0.0 | 3.37 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.15 Other | | 0.07015 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221859 -390.26676 -390.26676 -128.47351 -167.32241 -63.950174 -154.14794 -390.26676 0 1221900 -390.26713 -390.26713 -19.366672 -58.782879 6.6130695 -5.9302055 -390.26713 0 1222000 -390.26718 -390.26718 -12.27882 -12.754913 -15.063879 -9.0176698 -390.26718 0 1222100 -390.26719 -390.26719 -1.5351449 -1.5663752 -1.7139561 -1.3251034 -390.26719 0 1222200 -390.26719 -390.26719 0.14887615 0.12468325 0.16888807 0.15305714 -390.26719 0 1222300 -390.26719 -390.26719 0.080901532 0.25143922 0.0029783653 -0.011712985 -390.26719 0 1222400 -390.26719 -390.26719 -0.045984552 -0.063480223 -0.053990857 -0.020482575 -390.26719 0 1222500 -390.26719 -390.26719 -0.027055814 0.027954947 -0.11440911 0.0052867262 -390.26719 0 1222600 -390.26719 -390.26719 0.018797313 0.083425791 -0.16117969 0.13414584 -390.26719 0 1222700 -390.26719 -390.26719 0.00059973107 -0.00025036341 0.001440747 0.00060880957 -390.26719 0 1222800 -390.26719 -390.26719 2.6408151e-06 1.1352625e-08 3.9235851e-06 3.9875075e-06 -390.26719 0 1222823 -390.26719 -390.26719 -1.9040814e-05 3.3074971e-05 -5.2944086e-05 -3.7253325e-05 -390.26719 0 Loop time of 0.651506 on 1 procs for 964 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266755067 -390.267190125 -390.267190125 Force two-norm initial, final = 0.291772 8.8654e-08 Force max component initial, final = 0.202274 6.39884e-08 Final line search alpha, max atom move = 1 6.39884e-08 Iterations, force evaluations = 964 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53899 | 0.53899 | 0.53899 | 0.0 | 82.73 Neigh | 0.019121 | 0.019121 | 0.019121 | 0.0 | 2.93 Comm | 0.022271 | 0.022271 | 0.022271 | 0.0 | 3.42 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.14 Other | | 0.06999 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222823 -390.27369 -390.27369 -122.39751 -122.26131 -60.459966 -184.47125 -390.27369 0 1222900 -390.27421 -390.27421 -19.253858 -41.301146 -12.036643 -4.4237859 -390.27421 0 1223000 -390.27423 -390.27423 0.28397413 -0.13044193 -0.69732894 1.6796933 -390.27423 0 1223100 -390.27423 -390.27423 -0.13660461 3.3410058 1.1913612 -4.9421809 -390.27423 0 1223200 -390.27423 -390.27423 0.028876183 0.027884112 0.041130189 0.017614248 -390.27423 0 1223300 -390.27423 -390.27423 -0.024884196 -0.029416799 -0.021911968 -0.023323822 -390.27423 0 1223400 -390.27423 -390.27423 0.16610689 0.34708627 0.091296207 0.059938181 -390.27423 0 1223500 -390.27423 -390.27423 -0.028227479 -0.0063589509 -0.069274198 -0.0090492872 -390.27423 0 1223600 -390.27423 -390.27423 -0.0016030708 -0.00087243309 -0.0018595814 -0.002077198 -390.27423 0 1223700 -390.27423 -390.27423 0.0060962306 0.005654212 0.0076230627 0.0050114169 -390.27423 0 1223800 -390.27423 -390.27423 0.0024185455 0.0031423321 0.0021613587 0.0019519456 -390.27423 0 1223842 -390.27423 -390.27423 0.00012989394 -0.00019302861 0.00030646515 0.00027624527 -390.27423 0 Loop time of 0.741193 on 1 procs for 1019 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273694345 -390.274233866 -390.274233866 Force two-norm initial, final = 0.287039 8.83538e-07 Force max component initial, final = 0.222955 3.70336e-07 Final line search alpha, max atom move = 1 3.70336e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6001 | 0.6001 | 0.6001 | 0.0 | 80.96 Neigh | 0.032885 | 0.032885 | 0.032885 | 0.0 | 4.44 Comm | 0.026052 | 0.026052 | 0.026052 | 0.0 | 3.51 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.14 Other | | 0.08094 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223842 -390.28372 -390.28372 -111.93642 -81.480552 -54.001895 -200.32683 -390.28372 0 1223900 -390.28449 -390.28449 44.291833 35.95463 72.288046 24.632823 -390.28449 0 1224000 -390.28453 -390.28453 0.71773263 -1.743481 1.4741316 2.4225472 -390.28453 0 1224100 -390.28453 -390.28453 0.98677433 -2.6539688 2.0859772 3.5283146 -390.28453 0 1224200 -390.28453 -390.28453 0.21640482 0.24293256 0.22570797 0.18057392 -390.28453 0 1224300 -390.28453 -390.28453 0.020728955 -0.017205128 0.075222138 0.0041698539 -390.28453 0 1224400 -390.28453 -390.28453 0.34602932 0.31528948 0.282243 0.44055549 -390.28453 0 1224500 -390.28453 -390.28453 0.040946526 0.10640988 0.08625966 -0.069829965 -390.28453 0 1224600 -390.28453 -390.28453 -0.0030281193 -0.017421288 0.023958767 -0.015621837 -390.28453 0 1224700 -390.28453 -390.28453 0.0075328689 0.0062532076 0.011455786 0.0048896127 -390.28453 0 1224800 -390.28453 -390.28453 0.00054077673 0.00069958637 0.00050833359 0.00041441024 -390.28453 0 1224900 -390.28453 -390.28453 -0.00021391687 0.00030497316 6.0750098e-05 -0.0010074739 -390.28453 0 1224992 -390.28453 -390.28453 -9.1525087e-07 1.988588e-06 1.7512523e-05 -2.2246864e-05 -390.28453 0 Loop time of 0.828892 on 1 procs for 1150 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283716818 -390.284534584 -390.284534584 Force two-norm initial, final = 0.282781 3.50453e-08 Force max component initial, final = 0.242082 2.68837e-08 Final line search alpha, max atom move = 1 2.68837e-08 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67452 | 0.67452 | 0.67452 | 0.0 | 81.38 Neigh | 0.034464 | 0.034464 | 0.034464 | 0.0 | 4.16 Comm | 0.028774 | 0.028774 | 0.028774 | 0.0 | 3.47 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.14 Other | | 0.08976 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224992 -390.29645 -390.29645 -117.72584 -55.318791 -70.778729 -227.08 -390.29645 0 1225000 -390.29713 -390.29713 -389.89062 -601.19169 -292.26367 -276.2165 -390.29713 0 1225100 -390.29761 -390.29761 18.221141 39.040314 22.148941 -6.5258308 -390.29761 0 1225200 -390.29765 -390.29765 -4.0090966 -2.3034816 -4.9308412 -4.792967 -390.29765 0 1225300 -390.29766 -390.29766 -0.92510779 -2.6367574 -0.52699228 0.38842629 -390.29766 0 1225400 -390.29766 -390.29766 -0.19022289 -0.48946213 -0.12040889 0.039202361 -390.29766 0 1225500 -390.29766 -390.29766 0.057528622 0.079312418 0.018907778 0.07436567 -390.29766 0 1225600 -390.29766 -390.29766 0.041165368 -0.01352685 0.017203647 0.11981931 -390.29766 0 1225700 -390.29766 -390.29766 0.0090805525 0.056400201 0.0032874872 -0.032446031 -390.29766 0 1225800 -390.29766 -390.29766 0.0029190958 0.0062578928 -0.00068503641 0.003184431 -390.29766 0 1225900 -390.29766 -390.29766 0.00072700878 0.00049430571 0.00055992072 0.0011267999 -390.29766 0 1226000 -390.29766 -390.29766 0.0011619649 0.0019674202 0.0017819085 -0.00026343385 -390.29766 0 1226089 -390.29766 -390.29766 -2.2147501e-05 -2.0297768e-05 -2.3812326e-05 -2.233241e-05 -390.29766 0 Loop time of 0.809925 on 1 procs for 1097 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.296451431 -390.297657077 -390.297657077 Force two-norm initial, final = 0.312034 7.3847e-08 Force max component initial, final = 0.274359 2.87636e-08 Final line search alpha, max atom move = 1 2.87636e-08 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65897 | 0.65897 | 0.65897 | 0.0 | 81.36 Neigh | 0.033377 | 0.033377 | 0.033377 | 0.0 | 4.12 Comm | 0.028238 | 0.028238 | 0.028238 | 0.0 | 3.49 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.14 Other | | 0.08798 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226089 -390.31239 -390.31239 -132.89151 -35.050206 -99.570777 -264.05356 -390.31239 0 1226100 -390.31347 -390.31347 -431.40385 -496.32666 -411.87343 -386.01145 -390.31347 0 1226200 -390.31403 -390.31403 -0.65664269 12.122825 -11.877992 -2.2147611 -390.31403 0 1226300 -390.31406 -390.31406 -2.7373731 -11.235423 3.6546016 -0.6312977 -390.31406 0 1226400 -390.31407 -390.31407 -0.44818483 -2.5681969 0.83837326 0.38526917 -390.31407 0 1226500 -390.31407 -390.31407 -0.10020772 -0.11512468 -0.094988 -0.090510473 -390.31407 0 1226600 -390.31407 -390.31407 0.0091620819 0.17082641 -0.11936588 -0.023974284 -390.31407 0 1226700 -390.31407 -390.31407 -0.014112279 -0.011172927 -0.019215534 -0.011948375 -390.31407 0 1226800 -390.31407 -390.31407 0.021854633 0.021333023 0.020654362 0.023576514 -390.31407 0 1226900 -390.31407 -390.31407 0.004158502 0.0078634108 0.0047922745 -0.00018017927 -390.31407 0 1226920 -390.31407 -390.31407 0.00031107697 0.00079284512 0.00039110241 -0.00025071662 -390.31407 0 Loop time of 0.598959 on 1 procs for 831 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312387537 -390.314069101 -390.314069101 Force two-norm initial, final = 0.364135 1.59577e-06 Force max component initial, final = 0.318949 9.5736e-07 Final line search alpha, max atom move = 1 9.5736e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4892 | 0.4892 | 0.4892 | 0.0 | 81.67 Neigh | 0.023344 | 0.023344 | 0.023344 | 0.0 | 3.90 Comm | 0.020706 | 0.020706 | 0.020706 | 0.0 | 3.46 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.15 Other | | 0.06461 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226920 -390.33124 -390.33124 -130.30082 -19.377674 -93.83312 -277.69166 -390.33124 0 1227000 -390.33314 -390.33314 2.4795178 -4.4716778 12.171835 -0.26160364 -390.33314 0 1227100 -390.33321 -390.33321 -1.4612339 -6.3977057 5.4933356 -3.4793315 -390.33321 0 1227200 -390.33322 -390.33322 -4.5485569 -6.4093912 -2.9525636 -4.2837158 -390.33322 0 1227300 -390.33322 -390.33322 -0.26364311 -0.2815067 -0.27932433 -0.23009829 -390.33322 0 1227400 -390.33322 -390.33322 0.12133218 0.35193441 -0.19222714 0.20428929 -390.33322 0 1227500 -390.33322 -390.33322 0.0012604403 0.072582057 0.042303913 -0.11110465 -390.33322 0 1227600 -390.33322 -390.33322 0.004088026 0.098853948 -0.066156583 -0.020433287 -390.33322 0 1227700 -390.33322 -390.33322 0.011523671 0.0087480569 0.017537765 0.0082851919 -390.33322 0 1227800 -390.33322 -390.33322 -0.017087424 -0.026999859 -0.013158104 -0.01110431 -390.33322 0 1227900 -390.33322 -390.33322 0.007856534 0.011113271 0.0058859782 0.006570353 -390.33322 0 1227943 -390.33322 -390.33322 0.00015074932 0.001700941 -0.0016774269 0.00042873391 -390.33322 0 Loop time of 0.729411 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331242821 -390.333219978 -390.333219978 Force two-norm initial, final = 0.378137 3.08932e-06 Force max component initial, final = 0.335332 2.05329e-06 Final line search alpha, max atom move = 1 2.05329e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60109 | 0.60109 | 0.60109 | 0.0 | 82.41 Neigh | 0.020426 | 0.020426 | 0.020426 | 0.0 | 2.80 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 3.51 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.15 Other | | 0.08106 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227943 -390.35187 -390.35187 -163.10811 -26.685402 -80.659365 -381.97956 -390.35187 0 1228000 -390.35454 -390.35454 4.6981057 38.514972 -5.4826048 -18.93805 -390.35454 0 1228100 -390.3547 -390.3547 11.549145 -7.3468473 -3.6092455 45.603528 -390.3547 0 1228200 -390.35474 -390.35474 3.0822885 11.055856 -10.044431 8.2354399 -390.35474 0 1228300 -390.35476 -390.35476 -3.6053225 -3.1192263 -5.0427435 -2.6539977 -390.35476 0 1228400 -390.35476 -390.35476 -2.5241529 -1.6191604 -4.5060965 -1.4472017 -390.35476 0 1228500 -390.35476 -390.35476 -1.6505191 -1.0650622 -2.9340925 -0.9524027 -390.35476 0 1228600 -390.35476 -390.35476 -1.6333619 -2.6570137 -0.79558296 -1.4474889 -390.35476 0 1228700 -390.35476 -390.35476 -0.07052453 -0.21248935 0.14741508 -0.14649932 -390.35476 0 1228800 -390.35476 -390.35476 0.077626739 0.16321481 0.040725942 0.028939465 -390.35476 0 1228900 -390.35476 -390.35476 0.2849132 0.81670023 0.12987629 -0.091836909 -390.35476 0 1229000 -390.35476 -390.35476 0.26004865 0.45385497 0.2855462 0.040744794 -390.35476 0 1229100 -390.35476 -390.35476 0.085990071 -0.0262856 0.47310664 -0.18885083 -390.35476 0 1229200 -390.35476 -390.35476 0.0022201832 0.0027280477 0.0011357493 0.0027967527 -390.35476 0 1229274 -390.35476 -390.35476 0.0010567763 0.0017875734 0.0013929968 -1.0241326e-05 -390.35476 0 Loop time of 0.979017 on 1 procs for 1331 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351870296 -390.354758237 -390.354758237 Force two-norm initial, final = 0.495434 2.97194e-06 Force max component initial, final = 0.461144 2.15693e-06 Final line search alpha, max atom move = 1 2.15693e-06 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78558 | 0.78558 | 0.78558 | 0.0 | 80.24 Neigh | 0.053249 | 0.053249 | 0.053249 | 0.0 | 5.44 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 3.50 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.03 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.14 Other | | 0.1043 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229274 -390.37779 -390.37779 -329.35024 -168.02299 -107.64334 -712.38441 -390.37779 0 1229300 -390.38347 -390.38347 12.602621 20.111506 -42.412621 60.108979 -390.38347 0 1229400 -390.38435 -390.38435 2.3984939 10.057656 0.40028908 -3.2624638 -390.38435 0 1229500 -390.38444 -390.38444 -1.0478904 -0.81912455 -1.1474472 -1.1770995 -390.38444 0 1229600 -390.38444 -390.38444 0.53439245 0.41581151 0.84045762 0.34690823 -390.38444 0 1229700 -390.38444 -390.38444 0.11896224 0.17006382 -0.032811208 0.2196341 -390.38444 0 1229800 -390.38444 -390.38444 -0.87641499 -2.1558978 -1.523431 1.0500838 -390.38444 0 1229900 -390.38444 -390.38444 -0.062202175 -0.069177879 -0.076693483 -0.040735162 -390.38444 0 1230000 -390.38444 -390.38444 0.00013874617 0.10585116 -0.22094828 0.11551337 -390.38444 0 1230036 -390.38444 -390.38444 -0.0095771497 0.031786168 -0.036588641 -0.023928976 -390.38444 0 Loop time of 0.56337 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37778983 -390.384443044 -390.384443044 Force two-norm initial, final = 0.914063 6.81758e-05 Force max component initial, final = 0.859682 4.41216e-05 Final line search alpha, max atom move = 1 4.41216e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4431 | 0.4431 | 0.4431 | 0.0 | 78.65 Neigh | 0.040497 | 0.040497 | 0.040497 | 0.0 | 7.19 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 3.71 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.13 Other | | 0.05795 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230036 -390.41764 -390.41764 -322.46727 -146.83685 -94.033857 -726.53111 -390.41764 0 1230100 -390.42432 -390.42432 -14.054743 -13.56523 2.9933164 -31.592314 -390.42432 0 1230200 -390.42471 -390.42471 -6.7475381 -17.441426 2.3705815 -5.1717702 -390.42471 0 1230300 -390.42473 -390.42473 5.0039709 7.331266 0.62082706 7.0598198 -390.42473 0 1230400 -390.42474 -390.42474 -0.054735025 -0.14200213 -0.066324573 0.044121632 -390.42474 0 1230500 -390.42474 -390.42474 -0.20197873 -0.23427682 -0.20664805 -0.16501131 -390.42474 0 1230600 -390.42474 -390.42474 -0.0066851401 0.0039820772 -0.017651457 -0.0063860403 -390.42474 0 1230700 -390.42474 -390.42474 0.10880638 0.10080746 0.16266444 0.062947246 -390.42474 0 1230800 -390.42474 -390.42474 0.01394046 -0.086533021 0.064034697 0.064319705 -390.42474 0 1230900 -390.42474 -390.42474 -0.013917766 -0.016058045 -0.01819663 -0.0074986215 -390.42474 0 1230983 -390.42474 -390.42474 1.0470205e-05 -4.32199e-05 0.00010748827 -3.285776e-05 -390.42474 0 Loop time of 0.745346 on 1 procs for 947 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.417641917 -390.424736747 -390.424736747 Force two-norm initial, final = 0.925729 3.90314e-07 Force max component initial, final = 0.87619 1.29544e-07 Final line search alpha, max atom move = 1 1.29544e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57674 | 0.57674 | 0.57674 | 0.0 | 77.38 Neigh | 0.06359 | 0.06359 | 0.06359 | 0.0 | 8.53 Comm | 0.027063 | 0.027063 | 0.027063 | 0.0 | 3.63 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.14 Other | | 0.07675 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 154 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230983 -390.46651 -390.46651 -376.00905 -219.62427 -137.48514 -770.91774 -390.46651 0 1231000 -390.47299 -390.47299 130.96391 98.667422 231.53254 62.691776 -390.47299 0 1231100 -390.47434 -390.47434 1.9271024 0.93996443 -0.10029877 4.9416414 -390.47434 0 1231200 -390.47448 -390.47448 -1.9212788 -1.3774377 -1.3974182 -2.9889805 -390.47448 0 1231300 -390.47448 -390.47448 0.24415914 0.60266175 -0.69464404 0.8244597 -390.47448 0 1231400 -390.47448 -390.47448 0.033723234 -0.018391764 0.12905827 -0.0094968003 -390.47448 0 1231500 -390.47448 -390.47448 0.0038441253 -0.014400576 -0.077828183 0.10376113 -390.47448 0 1231600 -390.47448 -390.47448 0.076672715 0.54208446 -0.34089774 0.02883142 -390.47448 0 1231700 -390.47448 -390.47448 -0.022212481 -0.022704552 -0.025012661 -0.01892023 -390.47448 0 1231775 -390.47448 -390.47448 -0.011455788 -0.013402285 -9.876236e-05 -0.020866316 -390.47448 0 Loop time of 0.592235 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466511572 -390.474484008 -390.474484008 Force two-norm initial, final = 1.00752 3.75561e-05 Force max component initial, final = 0.929191 2.51562e-05 Final line search alpha, max atom move = 1 2.51562e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45617 | 0.45617 | 0.45617 | 0.0 | 77.03 Neigh | 0.053987 | 0.053987 | 0.053987 | 0.0 | 9.12 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 3.66 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.13 Other | | 0.05952 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231775 -390.52187 -390.52187 -329.29148 -175.49192 -101.49914 -710.88338 -390.52187 0 1231800 -390.52804 -390.52804 53.578554 41.492124 161.53303 -42.289487 -390.52804 0 1231900 -390.52895 -390.52895 0.72661239 1.8070134 -0.44747447 0.82029819 -390.52895 0 1232000 -390.529 -390.529 -11.104415 -21.135132 -5.4132703 -6.7648436 -390.529 0 1232100 -390.52901 -390.52901 -0.25614256 -0.26509537 -0.26272057 -0.24061174 -390.52901 0 1232200 -390.52901 -390.52901 0.030818604 -0.10036977 0.63967731 -0.44685173 -390.52901 0 1232300 -390.52901 -390.52901 0.038704697 -0.058422335 0.072257087 0.10227934 -390.52901 0 1232400 -390.52901 -390.52901 -0.1029742 -0.1817185 -0.01271599 -0.11448811 -390.52901 0 1232500 -390.52901 -390.52901 0.021916341 0.05664837 0.032702547 -0.023601894 -390.52901 0 1232600 -390.52901 -390.52901 0.0020362598 -0.00019104866 0.00071596557 0.0055838624 -390.52901 0 1232700 -390.52901 -390.52901 0.0061008207 0.016886449 0.0089024499 -0.0074864364 -390.52901 0 1232800 -390.52901 -390.52901 0.0055349991 0.0086974528 0.0040782182 0.0038293262 -390.52901 0 1232846 -390.52901 -390.52901 -0.01406589 -0.0034551315 -0.023878318 -0.014864221 -390.52901 0 Loop time of 0.817902 on 1 procs for 1071 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521870936 -390.52900614 -390.52900614 Force two-norm initial, final = 0.918194 3.44929e-05 Force max component initial, final = 0.856319 2.87458e-05 Final line search alpha, max atom move = 1 2.87458e-05 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65075 | 0.65075 | 0.65075 | 0.0 | 79.56 Neigh | 0.05063 | 0.05063 | 0.05063 | 0.0 | 6.19 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 3.52 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.14 Other | | 0.08637 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 125 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232846 -390.57517 -390.57517 -278.06177 -152.7272 -66.731312 -614.7268 -390.57517 0 1232900 -390.58007 -390.58007 -62.027546 -55.676808 -115.38749 -15.018336 -390.58007 0 1233000 -390.58038 -390.58038 -2.4106265 8.7015594 0.56907984 -16.502519 -390.58038 0 1233100 -390.5804 -390.5804 3.9173556 -0.032712073 7.6609954 4.1237836 -390.5804 0 1233200 -390.5804 -390.5804 -0.05031178 0.13801484 -0.53090063 0.24195045 -390.5804 0 1233300 -390.5804 -390.5804 0.11975056 0.073991318 0.031969868 0.25329048 -390.5804 0 1233400 -390.5804 -390.5804 0.0054389666 -0.0004716578 0.0059214181 0.01086714 -390.5804 0 1233500 -390.5804 -390.5804 0.0012965472 0.0023714785 -0.00089605648 0.0024142195 -390.5804 0 1233507 -390.5804 -390.5804 -0.00056307866 0.00086095018 -0.00090608516 -0.001644101 -390.5804 0 Loop time of 0.51796 on 1 procs for 661 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.575173015 -390.580403769 -390.580403769 Force two-norm initial, final = 0.79242 3.40852e-06 Force max component initial, final = 0.740108 1.98006e-06 Final line search alpha, max atom move = 1 1.98006e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38893 | 0.38893 | 0.38893 | 0.0 | 75.09 Neigh | 0.057738 | 0.057738 | 0.057738 | 0.0 | 11.15 Comm | 0.019426 | 0.019426 | 0.019426 | 0.0 | 3.75 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.13 Other | | 0.05104 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 152 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233507 -390.6179 -390.6179 -196.64192 -126.72846 -20.155668 -443.04164 -390.6179 0 1233600 -390.62086 -390.62086 -1.6294117 -0.19961437 -4.0492874 -0.6393334 -390.62086 0 1233700 -390.6209 -390.6209 -2.5714935 -1.9433328 -3.0537699 -2.7173777 -390.6209 0 1233800 -390.62091 -390.62091 1.0170183 0.25278117 1.7999508 0.998323 -390.62091 0 1233900 -390.62091 -390.62091 0.17783266 0.20710407 0.19812399 0.12826993 -390.62091 0 1233951 -390.62091 -390.62091 0.022772018 0.03052671 0.0034019423 0.034387403 -390.62091 0 Loop time of 0.376797 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.617899986 -390.620913683 -390.620913683 Force two-norm initial, final = 0.574449 5.93437e-05 Force max component initial, final = 0.533197 4.13938e-05 Final line search alpha, max atom move = 1 4.13938e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26629 | 0.26629 | 0.26629 | 0.0 | 70.67 Neigh | 0.05914 | 0.05914 | 0.05914 | 0.0 | 15.70 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 3.98 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.09 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.11 Other | | 0.03562 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 153 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233951 -390.64357 -390.64357 -115.65894 -111.32933 18.883906 -254.5314 -390.64357 0 1234000 -390.64445 -390.64445 14.896999 25.933786 35.161827 -16.404616 -390.64445 0 1234100 -390.6445 -390.6445 -0.5131678 -0.38744501 -0.67969496 -0.47236342 -390.6445 0 1234200 -390.6445 -390.6445 -0.25839889 -0.13400519 -0.45897734 -0.18221414 -390.6445 0 1234300 -390.6445 -390.6445 1.7706105 2.0385909 1.1065615 2.166679 -390.6445 0 1234400 -390.6445 -390.6445 0.19474729 0.12780033 0.16035952 0.29608204 -390.6445 0 1234500 -390.6445 -390.6445 -0.011416901 -0.0051972123 -0.019779633 -0.0092738564 -390.6445 0 1234600 -390.6445 -390.6445 -0.0045304427 -0.0098720548 0.0010748496 -0.0047941227 -390.6445 0 1234700 -390.6445 -390.6445 -2.1818443e-05 -0.00015765428 8.315298e-05 9.045971e-06 -390.6445 0 1234800 -390.6445 -390.6445 9.6606968e-06 8.9895868e-06 1.0088216e-05 9.9042876e-06 -390.6445 0 1234900 -390.6445 -390.6445 -4.3395411e-06 -2.9500464e-06 -4.370179e-06 -5.698398e-06 -390.6445 0 1234991 -390.6445 -390.6445 -1.7984228e-08 -1.01326e-08 -1.7409183e-08 -2.6410901e-08 -390.6445 0 Loop time of 0.745124 on 1 procs for 1040 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.643572798 -390.644496348 -390.644496348 Force two-norm initial, final = 0.345659 4.17064e-11 Force max component initial, final = 0.306227 3.1779e-11 Final line search alpha, max atom move = 1 3.1779e-11 Iterations, force evaluations = 1040 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6066 | 0.6066 | 0.6066 | 0.0 | 81.41 Neigh | 0.030747 | 0.030747 | 0.030747 | 0.0 | 4.13 Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 3.51 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.15 Other | | 0.08034 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234991 -390.64929 -390.64929 -28.029386 -85.120755 54.599486 -53.566888 -390.64929 0 1235000 -390.64933 -390.64933 1.9792197 1.6573408 1.7335685 2.54675 -390.64933 0 1235100 -390.64933 -390.64933 -0.080373755 -0.39744561 -0.058291612 0.21461596 -390.64933 0 1235200 -390.64933 -390.64933 -0.23307979 -0.33247029 -0.19985973 -0.16690936 -390.64933 0 1235300 -390.64933 -390.64933 -0.0020409091 -0.004365538 0.013983675 -0.015740864 -390.64933 0 1235400 -390.64933 -390.64933 -0.014293281 -0.018255777 -0.01162805 -0.012996015 -390.64933 0 1235500 -390.64933 -390.64933 0.00011838738 -0.00076623795 0.0011704522 -4.9052144e-05 -390.64933 0 1235516 -390.64933 -390.64933 0.0016839587 0.0011720834 0.0023062889 0.0015735039 -390.64933 0 Loop time of 0.372596 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.649294023 -390.649334525 -390.649334525 Force two-norm initial, final = 0.138731 3.649e-06 Force max component initial, final = 0.102391 2.77375e-06 Final line search alpha, max atom move = 1 2.77375e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.308 | 0.308 | 0.308 | 0.0 | 82.66 Neigh | 0.010177 | 0.010177 | 0.010177 | 0.0 | 2.73 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 3.44 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.16 Other | | 0.04087 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235516 -390.63784 -390.63784 50.265447 -48.638328 78.462491 120.97218 -390.63784 0 1235600 -390.63805 -390.63805 0.55032914 2.5239531 -2.4316131 1.5586473 -390.63805 0 1235700 -390.63806 -390.63806 0.50220312 0.48659014 -0.80018131 1.8202005 -390.63806 0 1235800 -390.63806 -390.63806 0.038853374 -0.042187569 -0.086697576 0.24544527 -390.63806 0 1235900 -390.63806 -390.63806 0.0023499875 -0.0018179119 0.021980575 -0.013112701 -390.63806 0 1236000 -390.63806 -390.63806 0.0040195015 0.010202252 -0.0042264373 0.0060826897 -390.63806 0 1236100 -390.63806 -390.63806 0.0035828795 0.0076921366 0.010878337 -0.0078218349 -390.63806 0 1236200 -390.63806 -390.63806 0.0013242687 0.00082127119 0.0014513351 0.0017001998 -390.63806 0 1236300 -390.63806 -390.63806 -0.002161395 -0.002162804 -0.0027454932 -0.0015758879 -390.63806 0 1236400 -390.63806 -390.63806 -1.3961394e-05 3.8913588e-06 -3.9408399e-05 -6.3671431e-06 -390.63806 0 1236500 -390.63806 -390.63806 -1.9335969e-06 -4.74117e-07 -2.1492806e-06 -3.1773931e-06 -390.63806 0 1236600 -390.63806 -390.63806 -4.7001161e-07 -1.1255613e-06 -2.3214997e-07 -5.2323532e-08 -390.63806 0 1236700 -390.63806 -390.63806 -8.4071196e-09 -9.7359776e-09 -8.2552052e-09 -7.230176e-09 -390.63806 0 1236800 -390.63806 -390.63806 -3.4219446e-09 -7.3666817e-09 5.6198048e-10 -3.4611326e-09 -390.63806 0 1236810 -390.63806 -390.63806 1.5118098e-09 4.9465924e-09 2.0344725e-10 -6.1461027e-10 -390.63806 0 Loop time of 0.94083 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.63784248 -390.638056935 -390.638056935 Force two-norm initial, final = 0.187767 6.51118e-12 Force max component initial, final = 0.145512 5.95132e-12 Final line search alpha, max atom move = 1 5.95132e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77396 | 0.77396 | 0.77396 | 0.0 | 82.26 Neigh | 0.02921 | 0.02921 | 0.02921 | 0.0 | 3.10 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 3.44 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.03 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.14 Other | | 0.1037 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236810 -390.61518 -390.61518 116.61219 -3.3776614 95.318624 257.8956 -390.61518 0 1236900 -390.61602 -390.61602 15.964234 15.785605 20.235199 11.871899 -390.61602 0 1237000 -390.61604 -390.61604 6.9537037 8.0412359 6.5669923 6.2528829 -390.61604 0 1237100 -390.61604 -390.61604 -0.098270885 -0.21734812 -0.062151857 -0.015312676 -390.61604 0 1237200 -390.61604 -390.61604 0.16559542 0.25121333 0.033838082 0.21173486 -390.61604 0 1237300 -390.61604 -390.61604 -0.089332607 -0.17896447 0.0017845035 -0.090817852 -390.61604 0 1237400 -390.61604 -390.61604 -0.047949083 -0.054566506 -0.089848864 0.00056812316 -390.61604 0 1237500 -390.61604 -390.61604 -0.014372829 -0.014475745 -0.015251059 -0.013391684 -390.61604 0 1237600 -390.61604 -390.61604 -0.033908936 -0.031454841 -0.064229439 -0.0060425288 -390.61604 0 1237700 -390.61604 -390.61604 0.0023690989 0.0039582111 0.0082939116 -0.0051448262 -390.61604 0 1237800 -390.61604 -390.61604 0.0018283985 0.010941331 0.005126307 -0.010582443 -390.61604 0 1237900 -390.61604 -390.61604 -0.00052151625 0.0040574495 0.0012093221 -0.0068313204 -390.61604 0 1238000 -390.61604 -390.61604 6.383759e-06 0.0011272815 -0.0011755826 6.7452364e-05 -390.61604 0 1238007 -390.61604 -390.61604 -2.4765027e-05 -8.3779151e-05 4.171959e-05 -3.223552e-05 -390.61604 0 Loop time of 0.897414 on 1 procs for 1197 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.615175118 -390.616038978 -390.616038978 Force two-norm initial, final = 0.342107 3.93709e-07 Force max component initial, final = 0.310233 1.00808e-07 Final line search alpha, max atom move = 1 1.00808e-07 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73518 | 0.73518 | 0.73518 | 0.0 | 81.92 Neigh | 0.03124 | 0.03124 | 0.03124 | 0.0 | 3.48 Comm | 0.030945 | 0.030945 | 0.030945 | 0.0 | 3.45 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.03 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.15 Other | | 0.09845 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238007 -390.58774 -390.58774 162.89283 54.40174 97.456282 336.82048 -390.58774 0 1238100 -390.5891 -390.5891 -2.6451271 -3.5348306 -1.4948988 -2.9056519 -390.5891 0 1238200 -390.58912 -390.58912 -0.10159439 -0.077731537 -0.075633178 -0.15141845 -390.58912 0 1238300 -390.58913 -390.58913 0.78443012 0.83386488 0.77779683 0.74162864 -390.58913 0 1238400 -390.58913 -390.58913 -0.23171421 -0.24672892 -0.042954727 -0.40545898 -390.58913 0 1238500 -390.58913 -390.58913 -0.045549468 -0.10233042 0.053752395 -0.08807038 -390.58913 0 1238600 -390.58913 -390.58913 -0.0029276029 -0.0038914819 -0.0032988671 -0.0015924596 -390.58913 0 1238700 -390.58913 -390.58913 0.00020770338 0.00036423414 -0.00016189532 0.00042077131 -390.58913 0 1238800 -390.58913 -390.58913 -1.3024103e-05 4.2849058e-06 -4.0828905e-05 -2.528311e-06 -390.58913 0 1238900 -390.58913 -390.58913 -3.3010681e-06 7.4476233e-07 -7.9130105e-06 -2.7349562e-06 -390.58913 0 1239000 -390.58913 -390.58913 -5.6347721e-06 -7.0551985e-06 -4.912115e-06 -4.937003e-06 -390.58913 0 1239065 -390.58913 -390.58913 2.6933017e-06 2.8505304e-06 2.6911332e-06 2.5382414e-06 -390.58913 0 Loop time of 0.827128 on 1 procs for 1058 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.58773645 -390.589125336 -390.589125336 Force two-norm initial, final = 0.441035 9.07162e-09 Force max component initial, final = 0.405236 3.43044e-09 Final line search alpha, max atom move = 1 3.43044e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66899 | 0.66899 | 0.66899 | 0.0 | 80.88 Neigh | 0.036926 | 0.036926 | 0.036926 | 0.0 | 4.46 Comm | 0.028683 | 0.028683 | 0.028683 | 0.0 | 3.47 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.14 Other | | 0.09113 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239065 -390.56079 -390.56079 188.2407 117.51052 89.284121 357.92746 -390.56079 0 1239100 -390.56223 -390.56223 8.408022 11.833955 16.676431 -3.2863206 -390.56223 0 1239200 -390.56237 -390.56237 19.675735 33.400214 17.378815 8.2481767 -390.56237 0 1239300 -390.56237 -390.56237 0.92339437 0.86212618 1.0851316 0.82292528 -390.56237 0 1239400 -390.56237 -390.56237 -0.24512049 -0.49358329 -0.13789459 -0.1038836 -390.56237 0 1239500 -390.56237 -390.56237 -0.056114518 -0.053184707 -0.10356449 -0.011594355 -390.56237 0 1239600 -390.56237 -390.56237 0.0085477962 0.038568957 -0.03770003 0.024774462 -390.56237 0 1239700 -390.56237 -390.56237 0.01495272 0.016415555 0.019368866 0.0090737387 -390.56237 0 1239800 -390.56237 -390.56237 0.0030914109 0.0023342581 0.0031647128 0.0037752619 -390.56237 0 1239900 -390.56237 -390.56237 1.8383964e-07 4.170766e-06 -3.6203267e-06 1.0795722e-09 -390.56237 0 1239905 -390.56237 -390.56237 7.132974e-06 -6.0068091e-06 -4.0239747e-06 3.1429706e-05 -390.56237 0 Loop time of 0.646691 on 1 procs for 840 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.56079221 -390.562372972 -390.562372972 Force two-norm initial, final = 0.479569 3.89931e-08 Force max component initial, final = 0.430731 3.78185e-08 Final line search alpha, max atom move = 1 3.78185e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50715 | 0.50715 | 0.50715 | 0.0 | 78.42 Neigh | 0.04773 | 0.04773 | 0.04773 | 0.0 | 7.38 Comm | 0.023138 | 0.023138 | 0.023138 | 0.0 | 3.58 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.14 Other | | 0.06758 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239905 -390.53789 -390.53789 213.5894 192.62638 85.810402 362.33142 -390.53789 0 1240000 -390.53945 -390.53945 5.1024597 13.586487 2.8884941 -1.1676017 -390.53945 0 1240100 -390.53949 -390.53949 -0.5397683 0.30835598 -0.82041186 -1.107249 -390.53949 0 1240200 -390.53949 -390.53949 -0.36368035 -0.37857538 -0.35088078 -0.3615849 -390.53949 0 1240300 -390.53949 -390.53949 -0.0038786829 -0.091897849 -0.0027589337 0.083020733 -390.53949 0 1240400 -390.53949 -390.53949 0.0018027785 -0.0068687083 0.0080038581 0.0042731856 -390.53949 0 1240500 -390.53949 -390.53949 -0.00083500382 0.015302546 -0.00615932 -0.011648237 -390.53949 0 1240600 -390.53949 -390.53949 0.0063155606 0.0074166087 0.0045496493 0.0069804237 -390.53949 0 1240700 -390.53949 -390.53949 3.3807045e-05 0.00015698536 -0.00012701001 7.1445784e-05 -390.53949 0 1240800 -390.53949 -390.53949 7.9203081e-07 9.3516359e-07 9.0789452e-07 5.3303433e-07 -390.53949 0 1240900 -390.53949 -390.53949 1.0180362e-08 9.1856906e-08 3.0649914e-08 -9.1965733e-08 -390.53949 0 1241000 -390.53949 -390.53949 -2.3332995e-08 2.8958106e-09 -2.9843212e-08 -4.3051583e-08 -390.53949 0 1241008 -390.53949 -390.53949 -2.3427134e-09 -8.2233127e-09 -1.8652339e-09 3.0604063e-09 -390.53949 0 Loop time of 0.826699 on 1 procs for 1103 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.537894546 -390.539491688 -390.539491688 Force two-norm initial, final = 0.516225 1.3162e-11 Force max component initial, final = 0.436124 9.89916e-12 Final line search alpha, max atom move = 1 9.89916e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66295 | 0.66295 | 0.66295 | 0.0 | 80.19 Neigh | 0.045592 | 0.045592 | 0.045592 | 0.0 | 5.51 Comm | 0.028991 | 0.028991 | 0.028991 | 0.0 | 3.51 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.14 Other | | 0.08777 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241008 -390.5223 -390.5223 231.7218 283.76473 73.513293 337.88738 -390.5223 0 1241100 -390.52355 -390.52355 10.675471 15.466801 9.6500882 6.9095238 -390.52355 0 1241200 -390.52358 -390.52358 -1.6031557 -4.3362968 -0.73303096 0.2598608 -390.52358 0 1241300 -390.52358 -390.52358 -0.12702 0.14684269 -0.20592499 -0.32197771 -390.52358 0 1241400 -390.52358 -390.52358 -0.68514104 -0.77780398 -0.6681018 -0.60951734 -390.52358 0 1241500 -390.52358 -390.52358 0.055091778 0.18744113 -0.14260262 0.12043682 -390.52358 0 1241600 -390.52358 -390.52358 -0.00058848589 -0.0061116477 0.0087729861 -0.004426796 -390.52358 0 1241700 -390.52358 -390.52358 0.0014350435 -0.0020446808 0.0050495386 0.0013002727 -390.52358 0 1241800 -390.52358 -390.52358 -0.0010842665 -0.0013642532 -0.0016096572 -0.00027888909 -390.52358 0 1241900 -390.52358 -390.52358 -0.0002232924 -0.00034148627 0.0010013135 -0.0013297045 -390.52358 0 1242000 -390.52358 -390.52358 0.0012896156 0.0015472327 0.0012109844 0.0011106296 -390.52358 0 1242100 -390.52358 -390.52358 1.4472247e-05 -0.00018088641 0.0001706871 5.3616048e-05 -390.52358 0 1242200 -390.52358 -390.52358 7.9949309e-08 8.5654486e-08 9.096244e-08 6.3231002e-08 -390.52358 0 1242300 -390.52358 -390.52358 1.0218454e-08 -1.4564718e-08 3.0390972e-08 1.4829109e-08 -390.52358 0 1242380 -390.52358 -390.52358 1.0654348e-09 1.850758e-09 7.3061187e-10 6.1493464e-10 -390.52358 0 Loop time of 1.01609 on 1 procs for 1372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522296433 -390.523579234 -390.523579234 Force two-norm initial, final = 0.54698 3.31738e-12 Force max component initial, final = 0.406832 2.22827e-12 Final line search alpha, max atom move = 1 2.22827e-12 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83526 | 0.83526 | 0.83526 | 0.0 | 82.20 Neigh | 0.032694 | 0.032694 | 0.032694 | 0.0 | 3.22 Comm | 0.035304 | 0.035304 | 0.035304 | 0.0 | 3.47 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.03 Modify | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 0.14 Other | | 0.1111 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242380 -390.51337 -390.51337 147.17415 141.68374 44.173448 255.66526 -390.51337 0 1242400 -390.51382 -390.51382 15.86911 6.2410368 27.491689 13.874603 -390.51382 0 1242500 -390.51397 -390.51397 0.99917965 5.3875023 -9.5677881 7.1778248 -390.51397 0 1242600 -390.51397 -390.51397 0.21725658 0.89559041 -2.7494871 2.5056664 -390.51397 0 1242700 -390.51398 -390.51398 -2.6251992 -2.2650346 -3.9802492 -1.6303137 -390.51398 0 1242800 -390.51398 -390.51398 -0.096025667 -0.024192373 -0.12366206 -0.14022257 -390.51398 0 1242900 -390.51398 -390.51398 0.11820749 0.06926545 0.099091505 0.18626551 -390.51398 0 1243000 -390.51398 -390.51398 0.01122584 0.007472541 0.014962067 0.011242913 -390.51398 0 1243100 -390.51398 -390.51398 0.004057845 0.014064197 -0.0078439482 0.0059532859 -390.51398 0 1243200 -390.51398 -390.51398 -0.00023413894 -0.00025892583 -0.00015084056 -0.00029265043 -390.51398 0 1243300 -390.51398 -390.51398 -7.3723296e-05 -1.3070256e-06 -8.6891448e-05 -0.00013297141 -390.51398 0 1243400 -390.51398 -390.51398 -1.4747981e-06 3.8249623e-06 -6.321807e-06 -1.9275498e-06 -390.51398 0 1243440 -390.51398 -390.51398 -1.8252334e-07 -1.2725876e-05 7.3364923e-06 4.8418136e-06 -390.51398 0 Loop time of 0.80509 on 1 procs for 1060 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513373731 -390.513975974 -390.513975974 Force two-norm initial, final = 0.361373 1.95944e-08 Force max component initial, final = 0.307933 1.53286e-08 Final line search alpha, max atom move = 1 1.53286e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64205 | 0.64205 | 0.64205 | 0.0 | 79.75 Neigh | 0.04672 | 0.04672 | 0.04672 | 0.0 | 5.80 Comm | 0.02883 | 0.02883 | 0.02883 | 0.0 | 3.58 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.03 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.13 Other | | 0.08618 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243440 -390.50526 -390.50526 60.566818 -3.2667701 20.055279 164.91195 -390.50526 0 1243500 -390.50544 -390.50544 15.392756 13.120784 21.448676 11.608807 -390.50544 0 1243600 -390.50547 -390.50547 -8.0037067 -5.700489 -12.755554 -5.555077 -390.50547 0 1243700 -390.50547 -390.50547 -0.40606321 -0.13903204 -0.74550092 -0.33365669 -390.50547 0 1243800 -390.50547 -390.50547 -0.0090341176 0.094638859 0.014383062 -0.13612427 -390.50547 0 1243900 -390.50547 -390.50547 0.022671885 -0.04310713 0.044038406 0.06708438 -390.50547 0 1244000 -390.50547 -390.50547 0.055475291 0.084022107 0.088120556 -0.0057167893 -390.50547 0 1244100 -390.50547 -390.50547 -0.0030740918 -0.011671015 0.0036725275 -0.0012237877 -390.50547 0 1244200 -390.50547 -390.50547 0.00066118694 0.00083569294 0.00048994311 0.00065792477 -390.50547 0 1244300 -390.50547 -390.50547 7.4059752e-06 -0.00075941031 0.00059380047 0.00018782777 -390.50547 0 1244400 -390.50547 -390.50547 0.00053706756 0.00034557781 0.00075466208 0.0005109628 -390.50547 0 1244500 -390.50547 -390.50547 -0.0004178113 -0.00067553918 -0.0003606023 -0.00021729244 -390.50547 0 1244532 -390.50547 -390.50547 -4.9229279e-07 5.190477e-06 1.581164e-08 -6.683167e-06 -390.50547 0 Loop time of 0.792215 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505258493 -390.505473247 -390.505473247 Force two-norm initial, final = 0.201923 4.94631e-08 Force max component initial, final = 0.198668 1.17684e-08 Final line search alpha, max atom move = 1 1.17684e-08 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64596 | 0.64596 | 0.64596 | 0.0 | 81.54 Neigh | 0.032285 | 0.032285 | 0.032285 | 0.0 | 4.08 Comm | 0.02723 | 0.02723 | 0.02723 | 0.0 | 3.44 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.14 Other | | 0.08535 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244532 -390.49647 -390.49647 51.745221 6.5279162 12.343398 136.36435 -390.49647 0 1244600 -390.49656 -390.49656 3.518595 5.434729 -2.8938683 8.0149244 -390.49656 0 1244700 -390.49657 -390.49657 2.6320371 1.9009355 2.0039861 3.9911898 -390.49657 0 1244800 -390.49657 -390.49657 0.016109957 0.082000368 -0.39720044 0.36352994 -390.49657 0 1244900 -390.49657 -390.49657 0.0088411734 -0.013170972 -0.0079423579 0.04763685 -390.49657 0 1245000 -390.49657 -390.49657 -0.0019843229 -0.035593166 -0.0058825345 0.035522732 -390.49657 0 1245100 -390.49657 -390.49657 0.0048905333 0.0065335461 0.015105773 -0.0069677187 -390.49657 0 1245159 -390.49657 -390.49657 -0.0023301021 -0.0079179176 -0.00060637214 0.0015339834 -390.49657 0 Loop time of 0.452583 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496470631 -390.496574097 -390.496574097 Force two-norm initial, final = 0.165898 1.15933e-05 Force max component initial, final = 0.164293 9.54078e-06 Final line search alpha, max atom move = 1 9.54078e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36266 | 0.36266 | 0.36266 | 0.0 | 80.13 Neigh | 0.024569 | 0.024569 | 0.024569 | 0.0 | 5.43 Comm | 0.016036 | 0.016036 | 0.016036 | 0.0 | 3.54 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.14 Other | | 0.04858 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245159 -390.4875 -390.4875 9.4652476 -56.446295 -0.86168685 85.703724 -390.4875 0 1245200 -390.48756 -390.48756 -10.344406 -4.3972456 -22.029817 -4.6061549 -390.48756 0 1245300 -390.48757 -390.48757 0.82266443 0.63030575 1.2479828 0.58970478 -390.48757 0 1245400 -390.48757 -390.48757 8.6399193 9.2585829 4.9853332 11.675842 -390.48757 0 1245500 -390.48757 -390.48757 0.64643943 0.65155993 0.79476592 0.49299244 -390.48757 0 1245600 -390.48757 -390.48757 -0.0047050657 -0.019080217 -0.0031527978 0.0081178176 -390.48757 0 1245625 -390.48757 -390.48757 -0.047417785 -0.044740548 -0.049172502 -0.048340304 -390.48757 0 Loop time of 0.341232 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487498142 -390.487571164 -390.487571164 Force two-norm initial, final = 0.125632 0.000112963 Force max component initial, final = 0.103264 5.92492e-05 Final line search alpha, max atom move = 1 5.92492e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27414 | 0.27414 | 0.27414 | 0.0 | 80.34 Neigh | 0.017841 | 0.017841 | 0.017841 | 0.0 | 5.23 Comm | 0.011944 | 0.011944 | 0.011944 | 0.0 | 3.50 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.13 Other | | 0.03676 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245625 -390.48216 -390.48216 -78.304455 -217.967 -24.404767 7.4584027 -390.48216 0 1245700 -390.48243 -390.48243 0.73110498 0.8486495 0.77177784 0.5728876 -390.48243 0 1245800 -390.48243 -390.48243 -0.049578975 0.29153213 -0.0095804961 -0.43068856 -390.48243 0 1245900 -390.48243 -390.48243 0.0066886928 0.0044202071 -0.025033829 0.040679701 -390.48243 0 1246000 -390.48243 -390.48243 0.032927081 0.022874482 0.049792967 0.026113793 -390.48243 0 1246100 -390.48243 -390.48243 -0.0010423432 0.0026630399 0.0019939128 -0.0077839823 -390.48243 0 1246200 -390.48243 -390.48243 -0.003267046 -0.0031583217 0.0003244801 -0.0069672964 -390.48243 0 1246300 -390.48243 -390.48243 -0.0007471737 -0.0045083808 -0.0022141691 0.0044810288 -390.48243 0 1246400 -390.48243 -390.48243 -0.00038420007 0.00085933205 -0.0013481451 -0.00066378712 -390.48243 0 1246464 -390.48243 -390.48243 -0.004124983 -0.0019957568 -0.0054206093 -0.0049585828 -390.48243 0 Loop time of 0.585912 on 1 procs for 839 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482163298 -390.482431618 -390.482431618 Force two-norm initial, final = 0.268973 9.66828e-06 Force max component initial, final = 0.262633 6.52992e-06 Final line search alpha, max atom move = 1 6.52992e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48923 | 0.48923 | 0.48923 | 0.0 | 83.50 Neigh | 0.011653 | 0.011653 | 0.011653 | 0.0 | 1.99 Comm | 0.019904 | 0.019904 | 0.019904 | 0.0 | 3.40 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.15 Other | | 0.06409 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246464 -390.48411 -390.48411 -101.59904 -217.68066 -43.992201 -43.12426 -390.48411 0 1246500 -390.48456 -390.48456 6.0719541 5.1515411 6.8737131 6.1906082 -390.48456 0 1246600 -390.48458 -390.48458 -0.33474427 -1.0269974 0.49286569 -0.4701011 -390.48458 0 1246700 -390.48458 -390.48458 2.4164252 -0.060098746 4.6592657 2.6501086 -390.48458 0 1246800 -390.48458 -390.48458 0.035573135 0.028204199 0.07301318 0.0055020274 -390.48458 0 1246900 -390.48458 -390.48458 0.029162084 -0.10663554 0.34682012 -0.15269832 -390.48458 0 1247000 -390.48458 -390.48458 0.0094977361 0.080988787 -0.01461243 -0.037883148 -390.48458 0 1247100 -390.48458 -390.48458 -0.015596879 0.027104493 -0.043927588 -0.029967543 -390.48458 0 1247200 -390.48458 -390.48458 0.00043264898 0.0005898729 0.00081990672 -0.00011183267 -390.48458 0 1247300 -390.48458 -390.48458 0.00067907552 0.00049977263 -0.00044321076 0.0019806647 -390.48458 0 1247400 -390.48458 -390.48458 -0.00031425758 -0.00017153184 -2.9343897e-05 -0.00074189701 -390.48458 0 1247487 -390.48458 -390.48458 -3.5239628e-05 -3.0635083e-05 -3.1998898e-05 -4.3084903e-05 -390.48458 0 Loop time of 0.702854 on 1 procs for 1023 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484114433 -390.48458303 -390.48458303 Force two-norm initial, final = 0.280602 7.46733e-08 Force max component initial, final = 0.26225 5.18947e-08 Final line search alpha, max atom move = 1 5.18947e-08 Iterations, force evaluations = 1023 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57962 | 0.57962 | 0.57962 | 0.0 | 82.47 Neigh | 0.021824 | 0.021824 | 0.021824 | 0.0 | 3.11 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 3.42 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.14 Other | | 0.07623 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247487 -390.49189 -390.49189 -62.393305 -132.82066 -38.921702 -15.437557 -390.49189 0 1247500 -390.49231 -390.49231 7.3021541 -0.6190736 9.2426821 13.282854 -390.49231 0 1247600 -390.49234 -390.49234 -0.89897941 2.2783593 0.99041688 -5.9657144 -390.49234 0 1247700 -390.49235 -390.49235 -0.013829732 0.10256817 -0.06485187 -0.079205493 -390.49235 0 1247800 -390.49235 -390.49235 -0.023139652 -0.019956642 -0.01424534 -0.035216972 -390.49235 0 1247900 -390.49235 -390.49235 -0.0062376852 0.010196521 -0.11454022 0.085630648 -390.49235 0 1248000 -390.49235 -390.49235 -0.00095814573 -0.019613282 0.0058057778 0.010933067 -390.49235 0 1248100 -390.49235 -390.49235 0.001673423 0.0087824305 -0.0019831109 -0.0017790506 -390.49235 0 1248200 -390.49235 -390.49235 -0.00051072429 -0.00037212774 -0.00043083474 -0.00072921039 -390.49235 0 1248300 -390.49235 -390.49235 -0.00018127674 -0.00017132773 -0.00026456744 -0.00010793504 -390.49235 0 1248400 -390.49235 -390.49235 -6.9647766e-07 -5.8214097e-06 4.3229009e-06 -5.9092414e-07 -390.49235 0 1248500 -390.49235 -390.49235 -2.3641525e-07 -3.68454e-07 2.2398534e-07 -5.6477708e-07 -390.49235 0 1248569 -390.49235 -390.49235 4.1201626e-08 4.6888913e-07 1.9071149e-07 -5.3599574e-07 -390.49235 0 Loop time of 0.761287 on 1 procs for 1082 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491891029 -390.492345748 -390.492345748 Force two-norm initial, final = 0.181089 9.03341e-10 Force max component initial, final = 0.159983 6.45494e-10 Final line search alpha, max atom move = 1 6.45494e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63516 | 0.63516 | 0.63516 | 0.0 | 83.43 Neigh | 0.01517 | 0.01517 | 0.01517 | 0.0 | 1.99 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 3.37 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.15 Other | | 0.08399 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248569 -390.5029 -390.5029 -20.321297 -60.639511 -31.822135 31.497754 -390.5029 0 1248600 -390.50321 -390.50321 0.80026852 0.92183774 1.2254131 0.25355468 -390.50321 0 1248700 -390.50321 -390.50321 0.092984967 0.13421559 -0.033243764 0.17798307 -390.50321 0 1248800 -390.50321 -390.50321 0.027297621 0.010396162 0.013728292 0.057768409 -390.50321 0 1248900 -390.50321 -390.50321 0.0025241539 0.011798299 -0.0015998869 -0.0026259506 -390.50321 0 1249000 -390.50321 -390.50321 0.0032148567 0.0086576242 0.00098278457 4.1614634e-06 -390.50321 0 1249100 -390.50321 -390.50321 0.0022099021 0.0022179156 0.0018011476 0.0026106431 -390.50321 0 1249200 -390.50321 -390.50321 0.0011985949 0.0023891352 -0.00097672066 0.0021833701 -390.50321 0 1249300 -390.50321 -390.50321 -0.0019216891 -0.0037951868 -0.0013193417 -0.00065053872 -390.50321 0 1249400 -390.50321 -390.50321 -0.0010576135 -0.0011997906 -0.0011099493 -0.00086310047 -390.50321 0 1249500 -390.50321 -390.50321 -0.00070827695 -0.0006813904 -0.00077749561 -0.00066594485 -390.50321 0 1249600 -390.50321 -390.50321 -0.00036181466 -0.00025544025 -0.000196676 -0.00063332773 -390.50321 0 1249700 -390.50321 -390.50321 -1.8318028e-05 -1.8278349e-05 -1.9265067e-05 -1.7410669e-05 -390.50321 0 1249800 -390.50321 -390.50321 -1.6764773e-06 -1.9170728e-06 -1.7418886e-06 -1.3704704e-06 -390.50321 0 1249808 -390.50321 -390.50321 -2.8740166e-07 -3.1854564e-07 -3.1999944e-07 -2.2365991e-07 -390.50321 0 Loop time of 0.849262 on 1 procs for 1239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502896038 -390.50321071 -390.50321071 Force two-norm initial, final = 0.111296 6.36415e-10 Force max component initial, final = 0.0730299 3.85369e-10 Final line search alpha, max atom move = 1 3.85369e-10 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71539 | 0.71539 | 0.71539 | 0.0 | 84.24 Neigh | 0.0093613 | 0.0093613 | 0.0093613 | 0.0 | 1.10 Comm | 0.028382 | 0.028382 | 0.028382 | 0.0 | 3.34 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.03 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.15 Other | | 0.09462 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249808 -390.51427 -390.51427 24.207898 2.0858553 -22.806341 93.344179 -390.51427 0 1249900 -390.51452 -390.51452 -1.0866799 -3.8027217 -0.12657792 0.66925985 -390.51452 0 1250000 -390.51452 -390.51452 -0.059693645 0.0694582 0.48956563 -0.73810476 -390.51452 0 1250100 -390.51452 -390.51452 0.094332801 0.12798278 0.11431711 0.040698511 -390.51452 0 1250200 -390.51452 -390.51452 -0.0094393148 -0.052123012 -0.072098572 0.095903639 -390.51452 0 1250300 -390.51452 -390.51452 0.032325705 0.046741977 0.030428601 0.019806538 -390.51452 0 1250400 -390.51452 -390.51452 0.0023448115 0.0082906379 -0.0023720633 0.00111586 -390.51452 0 1250500 -390.51452 -390.51452 0.0084751631 0.0049288417 0.010376712 0.010119935 -390.51452 0 1250600 -390.51452 -390.51452 0.004373733 0.0080132858 -0.0060064757 0.011114389 -390.51452 0 1250700 -390.51452 -390.51452 6.0926785e-05 -7.4711081e-06 9.4885296e-05 9.5366166e-05 -390.51452 0 1250800 -390.51452 -390.51452 2.8221999e-07 -8.3347222e-09 1.2506198e-06 -3.9562507e-07 -390.51452 0 1250900 -390.51452 -390.51452 -6.697671e-08 -5.326348e-08 -7.7432106e-08 -7.0234545e-08 -390.51452 0 1251000 -390.51452 -390.51452 -4.7284683e-09 2.2567107e-09 -1.311503e-08 -3.3270859e-09 -390.51452 0 1251100 -390.51452 -390.51452 4.132097e-10 1.2307447e-09 -1.0644472e-09 1.0733316e-09 -390.51452 0 1251135 -390.51452 -390.51452 2.0631221e-09 5.6504318e-10 1.9080631e-09 3.71626e-09 -390.51452 0 Loop time of 0.94907 on 1 procs for 1327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514272289 -390.514523599 -390.514523599 Force two-norm initial, final = 0.126968 5.76967e-12 Force max component initial, final = 0.112412 4.47492e-12 Final line search alpha, max atom move = 1 4.47492e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79903 | 0.79903 | 0.79903 | 0.0 | 84.19 Neigh | 0.0080657 | 0.0080657 | 0.0080657 | 0.0 | 0.85 Comm | 0.031995 | 0.031995 | 0.031995 | 0.0 | 3.37 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.03 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.14 Other | | 0.1083 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251135 -390.52219 -390.52219 13.367155 23.057364 -23.607189 40.651289 -390.52219 0 1251200 -390.52228 -390.52228 0.20059255 0.51408833 -0.1594977 0.24718702 -390.52228 0 1251300 -390.52228 -390.52228 0.088238338 -0.0015780826 0.050370283 0.21592281 -390.52228 0 1251400 -390.52228 -390.52228 -0.0096630349 -0.028209901 0.0029442269 -0.0037234303 -390.52228 0 1251500 -390.52228 -390.52228 0.00075684857 0.00029385032 0.00016666968 0.0018100257 -390.52228 0 1251600 -390.52228 -390.52228 0.0022345795 -0.0023724832 0.0062359273 0.0028402944 -390.52228 0 1251640 -390.52228 -390.52228 1.8514223e-05 -5.632885e-05 -0.00044521815 0.00055708967 -390.52228 0 Loop time of 0.346188 on 1 procs for 505 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522192109 -390.522277954 -390.522277954 Force two-norm initial, final = 0.0715447 9.18357e-07 Force max component initial, final = 0.0489576 6.70899e-07 Final line search alpha, max atom move = 1 6.70899e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29133 | 0.29133 | 0.29133 | 0.0 | 84.15 Neigh | 0.0032444 | 0.0032444 | 0.0032444 | 0.0 | 0.94 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 3.41 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.15 Other | | 0.03918 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251640 -390.52378 -390.52378 -24.66689 11.33099 -18.531094 -66.800566 -390.52378 0 1251700 -390.52382 -390.52382 -0.8416078 -2.5839711 1.1187364 -1.0595888 -390.52382 0 1251800 -390.52382 -390.52382 1.4082723 0.35948219 3.0158658 0.84946904 -390.52382 0 1251900 -390.52382 -390.52382 1.1816896 0.29139162 2.0071586 1.2465186 -390.52382 0 1252000 -390.52382 -390.52382 0.5018074 0.48343198 0.21780755 0.80418268 -390.52382 0 1252100 -390.52382 -390.52382 -0.0075644083 0.0081003326 0.071196199 -0.10198976 -390.52382 0 1252200 -390.52382 -390.52382 -0.012552677 -0.0027567747 -0.022724832 -0.012176425 -390.52382 0 1252300 -390.52382 -390.52382 -0.025419029 -0.056906823 -0.0062440003 -0.013106263 -390.52382 0 1252391 -390.52382 -390.52382 0.0039429274 0.0047312385 -0.0028361868 0.0099337304 -390.52382 0 Loop time of 0.51782 on 1 procs for 751 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.52378046 -390.523821817 -390.523821817 Force two-norm initial, final = 0.0851214 1.37414e-05 Force max component initial, final = 0.0804499 1.19642e-05 Final line search alpha, max atom move = 1 1.19642e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43225 | 0.43225 | 0.43225 | 0.0 | 83.48 Neigh | 0.0086513 | 0.0086513 | 0.0086513 | 0.0 | 1.67 Comm | 0.017905 | 0.017905 | 0.017905 | 0.0 | 3.46 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.14 Other | | 0.05813 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252391 -390.51587 -390.51587 -22.277711 16.136597 -9.7083544 -73.261375 -390.51587 0 1252400 -390.51596 -390.51596 -4.0290001 -6.3864746 -5.2714546 -0.42907098 -390.51596 0 1252500 -390.51598 -390.51598 -0.35649087 -0.51939502 0.30689638 -0.85697398 -390.51598 0 1252600 -390.51599 -390.51599 -0.11744081 -0.31363169 -0.16133343 0.12264269 -390.51599 0 1252700 -390.51599 -390.51599 0.0038434391 -0.029002821 0.10964344 -0.069110305 -390.51599 0 1252800 -390.51599 -390.51599 0.013833173 0.028831595 0.011963577 0.00070434738 -390.51599 0 1252900 -390.51599 -390.51599 0.0040277478 0.004075054 -0.00080897607 0.0088171654 -390.51599 0 1253000 -390.51599 -390.51599 0.0095947745 0.009347424 0.020528671 -0.0010917713 -390.51599 0 1253100 -390.51599 -390.51599 -0.0017028097 -0.0026541861 -0.00065202224 -0.0018022208 -390.51599 0 1253115 -390.51599 -390.51599 -0.00046299965 -0.0015891066 0.00023381068 -3.3703057e-05 -390.51599 0 Loop time of 0.506643 on 1 procs for 724 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515869429 -390.515985183 -390.515985183 Force two-norm initial, final = 0.0977655 4.2799e-06 Force max component initial, final = 0.0882269 1.91352e-06 Final line search alpha, max atom move = 1 1.91352e-06 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42112 | 0.42112 | 0.42112 | 0.0 | 83.12 Neigh | 0.010814 | 0.010814 | 0.010814 | 0.0 | 2.13 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 3.44 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.15 Other | | 0.05638 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253115 -390.49717 -390.49717 18.397043 37.831647 6.6110786 10.748405 -390.49717 0 1253200 -390.49778 -390.49778 -0.73899958 -1.2033062 -1.3789777 0.36528519 -390.49778 0 1253300 -390.49778 -390.49778 0.24286064 0.19028375 0.20982586 0.3284723 -390.49778 0 1253400 -390.49778 -390.49778 -0.26499494 -0.024254208 -0.60109075 -0.16963985 -390.49778 0 1253500 -390.49778 -390.49778 -0.059752767 -0.079514615 -0.0021762256 -0.097567461 -390.49778 0 1253600 -390.49778 -390.49778 0.037806201 0.034454298 0.026624392 0.052339914 -390.49778 0 1253700 -390.49778 -390.49778 -0.00014909828 0.0016011024 -0.00078690505 -0.0012614922 -390.49778 0 1253800 -390.49778 -390.49778 -0.00075251554 -0.00079513974 -0.00097438039 -0.00048802649 -390.49778 0 1253900 -390.49778 -390.49778 4.2978696e-06 7.2606556e-06 4.1737731e-06 1.4591802e-06 -390.49778 0 1253949 -390.49778 -390.49778 -1.9727626e-08 -4.1787636e-08 1.0404672e-09 -1.843571e-08 -390.49778 0 Loop time of 0.571466 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497170238 -390.497779493 -390.497779493 Force two-norm initial, final = 0.0984753 3.27569e-10 Force max component initial, final = 0.0455577 7.54524e-11 Final line search alpha, max atom move = 1 7.54524e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47782 | 0.47782 | 0.47782 | 0.0 | 83.61 Neigh | 0.0095005 | 0.0095005 | 0.0095005 | 0.0 | 1.66 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 3.43 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.15 Other | | 0.06355 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253949 -390.46841 -390.46841 116.95204 83.562321 42.266312 225.02749 -390.46841 0 1254000 -390.47061 -390.47061 -12.496342 -19.770063 -15.777885 -1.9410795 -390.47061 0 1254100 -390.47081 -390.47081 -5.3170016 -9.0686437 -4.1805431 -2.7018179 -390.47081 0 1254200 -390.47082 -390.47082 0.13567794 -0.23784526 0.63395968 0.010919388 -390.47082 0 1254300 -390.47082 -390.47082 0.71238127 1.5743782 -0.15535692 0.71812254 -390.47082 0 1254398 -390.47082 -390.47082 0.020957635 0.041992086 -0.0032192396 0.024100059 -390.47082 0 Loop time of 0.359346 on 1 procs for 449 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468406666 -390.4708226 -390.4708226 Force two-norm initial, final = 0.328052 8.43514e-05 Force max component initial, final = 0.270999 5.05934e-05 Final line search alpha, max atom move = 1 5.05934e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26882 | 0.26882 | 0.26882 | 0.0 | 74.81 Neigh | 0.039041 | 0.039041 | 0.039041 | 0.0 | 10.86 Comm | 0.013717 | 0.013717 | 0.013717 | 0.0 | 3.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.13 Other | | 0.03722 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254398 -390.43575 -390.43575 190.0728 115.1552 81.512181 373.55102 -390.43575 0 1254400 -390.43587 -390.43587 -118.73613 -62.280752 -13.038068 -280.88956 -390.43587 0 1254500 -390.43958 -390.43958 8.3866013 9.0244449 8.4304509 7.704908 -390.43958 0 1254600 -390.43963 -390.43963 -7.4816489 -11.476108 -0.37066144 -10.598178 -390.43963 0 1254700 -390.43963 -390.43963 -9.0176615 -9.051522 -14.800235 -3.2012278 -390.43963 0 1254800 -390.43964 -390.43964 1.300044 1.3998327 1.331125 1.1691743 -390.43964 0 1254900 -390.43964 -390.43964 0.036688244 0.032819953 0.039997007 0.037247772 -390.43964 0 1255000 -390.43964 -390.43964 0.048531339 0.083023227 0.11578828 -0.053217489 -390.43964 0 1255100 -390.43964 -390.43964 -0.22024219 -0.11088277 -0.17012254 -0.37972126 -390.43964 0 1255200 -390.43964 -390.43964 0.0065872578 0.052763015 0.042370356 -0.075371598 -390.43964 0 1255300 -390.43964 -390.43964 -0.0037554194 -0.0067839871 -0.0067878919 0.0023056208 -390.43964 0 1255400 -390.43964 -390.43964 -0.0010389035 -0.0023250338 -0.001591555 0.00079987836 -390.43964 0 1255404 -390.43964 -390.43964 -0.0027765434 0.00073127386 -0.0052450106 -0.0038158933 -390.43964 0 Loop time of 0.774522 on 1 procs for 1006 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435745463 -390.439635672 -390.439635672 Force two-norm initial, final = 0.516258 8.23018e-06 Force max component initial, final = 0.450019 6.32107e-06 Final line search alpha, max atom move = 1 6.32107e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60408 | 0.60408 | 0.60408 | 0.0 | 77.99 Neigh | 0.058015 | 0.058015 | 0.058015 | 0.0 | 7.49 Comm | 0.02849 | 0.02849 | 0.02849 | 0.0 | 3.68 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.14 Other | | 0.08262 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255404 -390.40378 -390.40378 234.43226 156.24866 106.27524 440.77287 -390.40378 0 1255500 -390.40838 -390.40838 79.317145 81.190377 73.58985 83.171209 -390.40838 0 1255600 -390.40845 -390.40845 -2.2172771 -5.129616 1.286182 -2.8083973 -390.40845 0 1255700 -390.40845 -390.40845 0.19354795 0.13211102 0.076389153 0.37214369 -390.40845 0 1255800 -390.40845 -390.40845 -5.5938973 -8.3816245 -4.6939152 -3.7061522 -390.40845 0 1255900 -390.40845 -390.40845 -0.35026631 -0.2914427 -0.26084469 -0.49851155 -390.40845 0 1255919 -390.40845 -390.40845 0.020119613 0.054478304 0.010767821 -0.0048872853 -390.40845 0 Loop time of 0.39407 on 1 procs for 515 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.403784826 -390.408448989 -390.408448989 Force two-norm initial, final = 0.615299 8.85015e-05 Force max component initial, final = 0.531202 6.56845e-05 Final line search alpha, max atom move = 1 6.56845e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29019 | 0.29019 | 0.29019 | 0.0 | 73.64 Neigh | 0.048888 | 0.048888 | 0.048888 | 0.0 | 12.41 Comm | 0.01524 | 0.01524 | 0.01524 | 0.0 | 3.87 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.13 Other | | 0.03916 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 136 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255919 -390.37621 -390.37621 238.14557 146.17552 103.33197 464.92921 -390.37621 0 1256000 -390.38087 -390.38087 -31.784593 -41.384547 -32.938789 -21.030443 -390.38087 0 1256100 -390.38095 -390.38095 6.2228674 4.8291492 15.404804 -1.565351 -390.38095 0 1256200 -390.381 -390.381 0.44599514 0.4190002 0.82146105 0.097524174 -390.381 0 1256300 -390.38101 -390.38101 1.4344359 0.26686519 1.9261617 2.110281 -390.38101 0 1256400 -390.38101 -390.38101 0.57695226 0.57597329 0.73100481 0.42387869 -390.38101 0 1256500 -390.38101 -390.38101 -0.0049957372 -0.0083933634 -0.0048231197 -0.0017707284 -390.38101 0 1256515 -390.38101 -390.38101 0.032847518 0.057837019 0.014471936 0.0262336 -390.38101 0 Loop time of 0.526579 on 1 procs for 596 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.376211287 -390.381005728 -390.381005728 Force two-norm initial, final = 0.637156 7.89337e-05 Force max component initial, final = 0.560547 6.97648e-05 Final line search alpha, max atom move = 1 6.97648e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36874 | 0.36874 | 0.36874 | 0.0 | 70.03 Neigh | 0.084409 | 0.084409 | 0.084409 | 0.0 | 16.03 Comm | 0.021155 | 0.021155 | 0.021155 | 0.0 | 4.02 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.12 Other | | 0.05149 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 221 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256515 -390.35278 -390.35278 236.07383 132.77241 100.43594 475.01315 -390.35278 0 1256600 -390.35707 -390.35707 20.077838 7.1730157 19.537156 33.523342 -390.35707 0 1256700 -390.35713 -390.35713 -5.0071922 -2.9101896 -5.847667 -6.2637201 -390.35713 0 1256800 -390.35715 -390.35715 0.55277111 1.3149412 0.26831146 0.075060623 -390.35715 0 1256900 -390.35715 -390.35715 -0.0049753125 0.081605541 -0.041132735 -0.055398744 -390.35715 0 1257000 -390.35715 -390.35715 0.074390252 0.071077999 0.007052504 0.14504025 -390.35715 0 1257100 -390.35715 -390.35715 -0.14652676 -0.1577434 -0.28245947 0.00062259444 -390.35715 0 1257200 -390.35715 -390.35715 -0.025705423 -0.030268228 -0.020173147 -0.026674894 -390.35715 0 1257271 -390.35715 -390.35715 0.010653273 0.012998932 0.010360069 0.0086008174 -390.35715 0 Loop time of 0.560544 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352783352 -390.357152983 -390.357152983 Force two-norm initial, final = 0.641339 2.37923e-05 Force max component initial, final = 0.572957 1.56859e-05 Final line search alpha, max atom move = 1 1.56859e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.424 | 0.424 | 0.424 | 0.0 | 75.64 Neigh | 0.057033 | 0.057033 | 0.057033 | 0.0 | 10.17 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 3.78 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.14 Other | | 0.05741 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14492 Ave neighs/atom = 124.931 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257271 -390.33354 -390.33354 179.46188 54.794096 70.574688 413.01686 -390.33354 0 1257300 -390.33633 -390.33633 -237.99124 -238.01007 -190.31756 -285.64608 -390.33633 0 1257400 -390.33675 -390.33675 -13.773552 -1.3287973 -23.343829 -16.648031 -390.33675 0 1257500 -390.3368 -390.3368 -1.6561751 -10.385799 0.72983812 4.6874354 -390.3368 0 1257600 -390.33681 -390.33681 1.90584 4.7209229 1.1649095 -0.16831252 -390.33681 0 1257700 -390.33681 -390.33681 -0.055352193 -0.63417744 0.51058898 -0.042468115 -390.33681 0 1257800 -390.33681 -390.33681 -0.052114463 -0.0027239734 -0.37463707 0.22101766 -390.33681 0 1257900 -390.33681 -390.33681 2.4400965 2.2627894 0.28467012 4.7728299 -390.33681 0 1258000 -390.33681 -390.33681 -0.058892597 -0.094694889 -0.026745655 -0.055237249 -390.33681 0 1258100 -390.33681 -390.33681 -0.023711072 -0.0091780229 0.084555134 -0.14651033 -390.33681 0 1258200 -390.33681 -390.33681 0.0014418957 0.00029338245 0.0028033374 0.0012289673 -390.33681 0 1258300 -390.33681 -390.33681 0.00089615144 0.0018974275 0.0016164326 -0.00082540586 -390.33681 0 1258400 -390.33681 -390.33681 2.8525428e-06 9.1238723e-05 -2.3032309e-05 -5.9648786e-05 -390.33681 0 1258500 -390.33681 -390.33681 1.206134e-08 3.567812e-07 -5.2374728e-07 2.0315009e-07 -390.33681 0 1258595 -390.33681 -390.33681 -1.0729272e-08 -8.0158213e-09 -1.1679646e-08 -1.249235e-08 -390.33681 0 Loop time of 1.00811 on 1 procs for 1324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333537331 -390.336810551 -390.336810551 Force two-norm initial, final = 0.540655 2.58773e-11 Force max component initial, final = 0.498377 1.50734e-11 Final line search alpha, max atom move = 1 1.50734e-11 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79242 | 0.79242 | 0.79242 | 0.0 | 78.60 Neigh | 0.067561 | 0.067561 | 0.067561 | 0.0 | 6.70 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 3.65 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.03 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.14 Other | | 0.1097 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258595 -390.31555 -390.31555 158.6784 39.2282 68.189308 368.61769 -390.31555 0 1258600 -390.31586 -390.31586 -300.63508 -530.44433 -346.96045 -24.500445 -390.31586 0 1258700 -390.31805 -390.31805 5.3148134 0.45302666 4.2288885 11.262525 -390.31805 0 1258800 -390.31811 -390.31811 10.548515 2.5457783 12.047388 17.052377 -390.31811 0 1258900 -390.31811 -390.31811 2.0909393 2.1342198 0.93731753 3.2012807 -390.31811 0 1259000 -390.31811 -390.31811 0.38739989 0.90102738 0.36098374 -0.099811458 -390.31811 0 1259100 -390.31812 -390.31812 0.53523278 0.25553159 0.98957814 0.36058861 -390.31812 0 1259200 -390.31812 -390.31812 -0.0092561877 -0.025135095 -0.03212286 0.029489392 -390.31812 0 1259300 -390.31812 -390.31812 0.052201054 0.047943985 0.077603774 0.031055402 -390.31812 0 1259400 -390.31812 -390.31812 0.017492316 0.017646623 0.020160069 0.014670257 -390.31812 0 1259500 -390.31812 -390.31812 0.0053115585 0.0024447287 0.0061771757 0.0073127711 -390.31812 0 1259600 -390.31812 -390.31812 0.00057738553 0.00068432608 -0.0014742441 0.0025220746 -390.31812 0 1259700 -390.31812 -390.31812 0.0078008009 0.0090646226 0.017974247 -0.0036364666 -390.31812 0 1259800 -390.31812 -390.31812 0.0007467534 -0.00063372681 0.00087859231 0.0019953947 -390.31812 0 1259886 -390.31812 -390.31812 -1.5754344e-06 0.00015368931 -4.0375521e-05 -0.00011804009 -390.31812 0 Loop time of 0.95592 on 1 procs for 1291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315553812 -390.31811519 -390.31811519 Force two-norm initial, final = 0.482052 3.92772e-07 Force max component initial, final = 0.444958 1.85584e-07 Final line search alpha, max atom move = 1 1.85584e-07 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74912 | 0.74912 | 0.74912 | 0.0 | 78.37 Neigh | 0.066689 | 0.066689 | 0.066689 | 0.0 | 6.98 Comm | 0.035574 | 0.035574 | 0.035574 | 0.0 | 3.72 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.14 Other | | 0.1029 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 177 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259886 -390.32241 -390.32241 11.542209 4.1442744 51.379341 -20.896987 -390.32241 0 1259900 -390.32243 -390.32243 -12.767004 -12.068647 -16.058433 -10.173932 -390.32243 0 1260000 -390.32243 -390.32243 -0.44742079 -1.0289839 -0.35301149 0.039732997 -390.32243 0 1260100 -390.32243 -390.32243 -0.76608693 -0.62731109 -0.65729686 -1.0136528 -390.32243 0 1260200 -390.32243 -390.32243 0.18091713 0.29447102 -0.00078480293 0.24906518 -390.32243 0 1260300 -390.32243 -390.32243 0.018990487 -0.022963076 0.042707272 0.037227264 -390.32243 0 1260323 -390.32243 -390.32243 -0.00118205 -0.0081546424 0.0012863875 0.003322105 -390.32243 0 Loop time of 0.314843 on 1 procs for 437 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322414324 -390.322433555 -390.322433555 Force two-norm initial, final = 0.0684954 1.28653e-05 Force max component initial, final = 0.0620382 9.84652e-06 Final line search alpha, max atom move = 1 9.84652e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25751 | 0.25751 | 0.25751 | 0.0 | 81.79 Neigh | 0.010151 | 0.010151 | 0.010151 | 0.0 | 3.22 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 3.51 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.14 Other | | 0.0356 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260323 -390.30443 -390.30443 159.0517 55.649305 83.897134 337.60867 -390.30443 0 1260400 -390.30629 -390.30629 4.9385502 11.178635 3.9289572 -0.29194136 -390.30629 0 1260500 -390.30635 -390.30635 4.7535651 3.1110127 4.7322828 6.4173998 -390.30635 0 1260600 -390.30638 -390.30638 -2.9636658 -3.1458567 -2.8830927 -2.8620479 -390.30638 0 1260700 -390.3064 -390.3064 -0.44848887 1.0761765 -1.1680955 -1.2535476 -390.3064 0 1260800 -390.3064 -390.3064 1.3766292 1.2357736 1.859847 1.0342671 -390.3064 0 1260900 -390.3064 -390.3064 0.18698693 0.083910309 0.1938167 0.2832338 -390.3064 0 1261000 -390.3064 -390.3064 -0.072763229 -0.1175053 -0.054500542 -0.04628384 -390.3064 0 1261100 -390.3064 -390.3064 -0.052982522 -0.047658243 0.0022790174 -0.11356834 -390.3064 0 1261200 -390.3064 -390.3064 -0.0012137548 -0.00027461829 -0.0019937317 -0.0013729145 -390.3064 0 1261300 -390.3064 -390.3064 -0.0005005197 -0.00069826092 -0.00021835645 -0.00058494173 -390.3064 0 1261304 -390.3064 -390.3064 -0.0027300784 -0.004850071 0.000121872 -0.0034620363 -390.3064 0 Loop time of 0.778008 on 1 procs for 981 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304426528 -390.30639971 -390.30639971 Force two-norm initial, final = 0.448781 7.30104e-06 Force max component initial, final = 0.407648 5.85796e-06 Final line search alpha, max atom move = 1 5.85796e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56076 | 0.56076 | 0.56076 | 0.0 | 72.08 Neigh | 0.10961 | 0.10961 | 0.10961 | 0.0 | 14.09 Comm | 0.030586 | 0.030586 | 0.030586 | 0.0 | 3.93 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.13 Other | | 0.07588 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 310 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261304 -390.29098 -390.29098 124.53281 64.176523 24.800441 284.62147 -390.29098 0 1261400 -390.29229 -390.29229 -26.115148 -30.476728 -25.571539 -22.297176 -390.29229 0 1261500 -390.29236 -390.29236 -3.6351975 3.1665739 -4.7696759 -9.3024906 -390.29236 0 1261600 -390.29239 -390.29239 -0.72689171 -6.644985 -0.27874457 4.7430544 -390.29239 0 1261700 -390.29239 -390.29239 -0.58516754 -1.0374707 -0.18632855 -0.53170342 -390.29239 0 1261800 -390.29239 -390.29239 0.40218131 -0.46128195 0.7088793 0.95894658 -390.29239 0 1261900 -390.29239 -390.29239 0.048864048 -0.026483693 0.027007823 0.14606801 -390.29239 0 1262000 -390.29239 -390.29239 -0.061156491 -0.088786498 -0.037383373 -0.057299602 -390.29239 0 1262087 -390.29239 -390.29239 0.05207161 0.064531408 0.036277116 0.055406305 -390.29239 0 Loop time of 0.649526 on 1 procs for 783 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290982172 -390.292390971 -390.292390971 Force two-norm initial, final = 0.373376 0.000115328 Force max component initial, final = 0.343755 7.79565e-05 Final line search alpha, max atom move = 1 7.79565e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46796 | 0.46796 | 0.46796 | 0.0 | 72.05 Neigh | 0.089906 | 0.089906 | 0.089906 | 0.0 | 13.84 Comm | 0.0258 | 0.0258 | 0.0258 | 0.0 | 3.97 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.05 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.13 Other | | 0.06467 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 235 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262087 -390.27965 -390.27965 116.65914 85.655658 27.530577 236.79119 -390.27965 0 1262100 -390.28034 -390.28034 -68.329857 -112.78591 -67.372346 -24.831312 -390.28034 0 1262200 -390.28058 -390.28058 -16.311 -24.191464 -15.059855 -9.6816791 -390.28058 0 1262300 -390.2806 -390.2806 -9.8408186 -17.866352 -8.78657 -2.8695338 -390.2806 0 1262400 -390.28061 -390.28061 3.1113864 3.7033279 3.1864088 2.4444225 -390.28061 0 1262500 -390.28061 -390.28061 1.4594917 1.1961894 1.2434847 1.938801 -390.28061 0 1262600 -390.28061 -390.28061 -0.036023108 0.12286208 0.21291505 -0.44384646 -390.28061 0 1262700 -390.28061 -390.28061 -0.074672185 0.0057099907 -0.083866163 -0.14586038 -390.28061 0 1262800 -390.28061 -390.28061 -0.062933792 -0.34386302 0.17775141 -0.022689762 -390.28061 0 1262900 -390.28061 -390.28061 0.002748444 -0.0029829011 0.0046780729 0.00655016 -390.28061 0 1263000 -390.28061 -390.28061 0.0041252391 0.00013394708 0.01471151 -0.0024697396 -390.28061 0 1263100 -390.28061 -390.28061 0.00099377553 -0.00042670799 0.0022154342 0.0011926004 -390.28061 0 1263200 -390.28061 -390.28061 6.2454617e-05 0.00067563825 0.00046100572 -0.00094928012 -390.28061 0 1263239 -390.28061 -390.28061 -0.00043561538 -0.00048020029 -0.00065786573 -0.00016878011 -390.28061 0 Loop time of 0.892624 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279647188 -390.280606311 -390.280606311 Force two-norm initial, final = 0.321624 1.00691e-06 Force max component initial, final = 0.286057 7.94933e-07 Final line search alpha, max atom move = 1 7.94933e-07 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68095 | 0.68095 | 0.68095 | 0.0 | 76.29 Neigh | 0.083135 | 0.083135 | 0.083135 | 0.0 | 9.31 Comm | 0.033422 | 0.033422 | 0.033422 | 0.0 | 3.74 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.13 Other | | 0.09372 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 228 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263239 -390.27095 -390.27095 117.51138 119.05947 33.083934 200.39072 -390.27095 0 1263300 -390.27158 -390.27158 0.8554885 13.905505 -4.4981464 -6.8408929 -390.27158 0 1263400 -390.2716 -390.2716 3.9848771 5.0223304 4.0591975 2.8731033 -390.2716 0 1263500 -390.2716 -390.2716 -0.030046081 0.59830055 -0.18071824 -0.50772055 -390.2716 0 1263600 -390.2716 -390.2716 0.12147281 -1.0192528 1.0348793 0.34879191 -390.2716 0 1263700 -390.2716 -390.2716 -0.37261324 -0.48550697 -0.3565904 -0.27574234 -390.2716 0 1263800 -390.2716 -390.2716 0.0017235692 0.013794723 0.016629144 -0.02525316 -390.2716 0 1263900 -390.2716 -390.2716 -0.090385346 -0.28274241 -0.056090253 0.067676626 -390.2716 0 1264000 -390.2716 -390.2716 0.0043052466 0.01045401 0.0087256694 -0.0062639391 -390.2716 0 1264100 -390.2716 -390.2716 0.0018126009 0.0004574163 0.0045981259 0.00038226066 -390.2716 0 1264146 -390.2716 -390.2716 0.010339014 0.019174617 0.0034729782 0.0083694479 -390.2716 0 Loop time of 0.668937 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27095196 -390.271604347 -390.271604347 Force two-norm initial, final = 0.295896 2.62629e-05 Force max component initial, final = 0.242131 2.3171e-05 Final line search alpha, max atom move = 1 2.3171e-05 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53001 | 0.53001 | 0.53001 | 0.0 | 79.23 Neigh | 0.041442 | 0.041442 | 0.041442 | 0.0 | 6.20 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 3.62 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.14 Other | | 0.07213 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264146 -390.2657 -390.2657 124.252 163.66733 40.87875 168.2099 -390.2657 0 1264200 -390.2661 -390.2661 4.2165557 4.4135525 1.0847455 7.1513691 -390.2661 0 1264300 -390.26611 -390.26611 2.4444023 0.072137969 5.2583764 2.0026925 -390.26611 0 1264400 -390.26611 -390.26611 -6.5520742 -10.589039 -3.4439503 -5.6232335 -390.26611 0 1264500 -390.26612 -390.26612 -0.23655804 -0.35070744 -0.12731155 -0.23165512 -390.26612 0 1264600 -390.26612 -390.26612 0.034361523 0.031188858 0.071845921 4.9790821e-05 -390.26612 0 1264700 -390.26612 -390.26612 -0.091106153 -0.026513288 -0.082095462 -0.16470971 -390.26612 0 1264800 -390.26612 -390.26612 0.0065932492 0.026573647 0.015603579 -0.022397478 -390.26612 0 1264900 -390.26612 -390.26612 0.0015334399 -0.002102175 0.021614357 -0.014911862 -390.26612 0 1265000 -390.26612 -390.26612 0.00020630227 3.5807518e-05 0.00043451508 0.00014858422 -390.26612 0 1265100 -390.26612 -390.26612 -0.00018991796 -0.0001928979 -0.00023854367 -0.0001383123 -390.26612 0 1265200 -390.26612 -390.26612 -0.0010707135 -0.00098766451 -0.0011743804 -0.0010500956 -390.26612 0 1265300 -390.26612 -390.26612 6.8877798e-08 -1.5122912e-07 7.963735e-08 2.7822517e-07 -390.26612 0 1265308 -390.26612 -390.26612 1.4855191e-06 3.8389967e-06 2.1081603e-06 -1.4905995e-06 -390.26612 0 Loop time of 0.801077 on 1 procs for 1162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265701454 -390.266115972 -390.266115972 Force two-norm initial, final = 0.295105 5.66989e-09 Force max component initial, final = 0.203282 4.6396e-09 Final line search alpha, max atom move = 1 4.6396e-09 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65693 | 0.65693 | 0.65693 | 0.0 | 82.01 Neigh | 0.024658 | 0.024658 | 0.024658 | 0.0 | 3.08 Comm | 0.028424 | 0.028424 | 0.028424 | 0.0 | 3.55 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.15 Other | | 0.08967 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 76 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265308 -390.26443 -390.26443 62.193443 96.304976 4.4002431 85.875108 -390.26443 0 1265400 -390.26456 -390.26456 -3.9442151 -5.8129007 -1.8794515 -4.1402932 -390.26456 0 1265500 -390.26457 -390.26457 -1.1097728 0.14379405 -4.8333639 1.3602515 -390.26457 0 1265600 -390.26457 -390.26457 -0.070675303 0.13828435 -0.388611 0.038300741 -390.26457 0 1265700 -390.26457 -390.26457 -0.0082259318 -0.04453498 -0.034612139 0.054469324 -390.26457 0 1265800 -390.26457 -390.26457 0.005579985 0.0089460548 0.023504998 -0.015711098 -390.26457 0 1265900 -390.26457 -390.26457 0.0024032327 0.0048225544 -0.0004510366 0.0028381803 -390.26457 0 1266000 -390.26457 -390.26457 4.0405913e-05 9.494276e-05 -4.4524988e-05 7.0799968e-05 -390.26457 0 1266100 -390.26457 -390.26457 -2.2416425e-07 -1.2487807e-06 1.4557616e-06 -8.7947365e-07 -390.26457 0 1266200 -390.26457 -390.26457 -7.5161591e-07 -1.1862456e-06 -6.584796e-07 -4.1012256e-07 -390.26457 0 1266300 -390.26457 -390.26457 -3.1275289e-10 1.1281982e-09 -2.2844744e-09 2.1801754e-10 -390.26457 0 1266310 -390.26457 -390.26457 -2.1512684e-09 -5.3541141e-09 -1.8248701e-09 7.2517912e-10 -390.26457 0 Loop time of 0.704669 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264432013 -390.264570142 -390.264570142 Force two-norm initial, final = 0.159674 7.90085e-12 Force max component initial, final = 0.116401 6.47168e-12 Final line search alpha, max atom move = 1 6.47168e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5772 | 0.5772 | 0.5772 | 0.0 | 81.91 Neigh | 0.021668 | 0.021668 | 0.021668 | 0.0 | 3.07 Comm | 0.024973 | 0.024973 | 0.024973 | 0.0 | 3.54 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.15 Other | | 0.0796 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266310 -390.26438 -390.26438 -1.6089277 4.9223852 -11.960898 2.2117301 -390.26438 0 1266400 -390.26438 -390.26438 0.070398031 -0.03116411 0.062476573 0.17988163 -390.26438 0 1266500 -390.26438 -390.26438 -0.0168199 0.027435294 -0.055308858 -0.022586136 -390.26438 0 1266600 -390.26438 -390.26438 -0.0062680657 -0.0094722768 -0.006437041 -0.0028948794 -390.26438 0 1266700 -390.26438 -390.26438 -0.00010431351 -3.6240221e-05 -0.00033896574 6.2265425e-05 -390.26438 0 1266800 -390.26438 -390.26438 -5.1701218e-08 -1.3060371e-07 6.5150036e-08 -8.964998e-08 -390.26438 0 1266852 -390.26438 -390.26438 6.5697603e-08 2.7324093e-07 7.3946636e-08 -1.5009476e-07 -390.26438 0 Loop time of 0.359699 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264382285 -390.26438271 -390.26438271 Force two-norm initial, final = 0.015955 4.03471e-10 Force max component initial, final = 0.0144587 3.303e-10 Final line search alpha, max atom move = 1 3.303e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30641 | 0.30641 | 0.30641 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012091 | 0.012091 | 0.012091 | 0.0 | 3.36 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.15 Other | | 0.04058 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266852 -390.26515 -390.26515 -22.749726 -14.475071 -7.9394143 -45.834691 -390.26515 0 1266900 -390.26519 -390.26519 2.4723599 -0.97503967 7.0410535 1.3510658 -390.26519 0 1267000 -390.26519 -390.26519 -1.6374989 -0.79765471 -3.3491554 -0.76568655 -390.26519 0 1267100 -390.26519 -390.26519 -0.60596914 -0.71105735 -0.53310436 -0.5737457 -390.26519 0 1267200 -390.26519 -390.26519 0.24404637 0.67963974 -0.21778519 0.27028455 -390.26519 0 1267300 -390.26519 -390.26519 0.52840027 0.49628203 0.55425557 0.5346632 -390.26519 0 1267315 -390.26519 -390.26519 0.058104329 0.079303101 0.075332836 0.019677049 -390.26519 0 Loop time of 0.332801 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265150188 -390.265191335 -390.265191335 Force two-norm initial, final = 0.0620367 0.000149212 Force max component initial, final = 0.0554065 9.58593e-05 Final line search alpha, max atom move = 1 9.58593e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27701 | 0.27701 | 0.27701 | 0.0 | 83.24 Neigh | 0.0064647 | 0.0064647 | 0.0064647 | 0.0 | 1.94 Comm | 0.011361 | 0.011361 | 0.011361 | 0.0 | 3.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.14 Other | | 0.0374 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267315 -390.26906 -390.26906 -125.80985 -162.89456 -58.720951 -155.81404 -390.26906 0 1267400 -390.26945 -390.26945 -2.1497191 -5.5584944 0.35784564 -1.2485085 -390.26945 0 1267500 -390.26946 -390.26946 -0.89883513 -3.5052582 1.1740872 -0.36533434 -390.26946 0 1267600 -390.26946 -390.26946 0.94611627 0.24285241 1.6524932 0.9430032 -390.26946 0 1267700 -390.26946 -390.26946 -0.89799877 -0.92693057 -0.90740756 -0.85965818 -390.26946 0 1267800 -390.26946 -390.26946 -0.08495625 0.096950002 -0.24035788 -0.11146087 -390.26946 0 1267900 -390.26946 -390.26946 -0.0028842025 -0.0058369427 -0.00065753738 -0.0021581275 -390.26946 0 1267918 -390.26946 -390.26946 -0.00090585351 -0.0016295274 0.00715055 -0.0082385832 -390.26946 0 Loop time of 0.432997 on 1 procs for 603 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269063662 -390.269463695 -390.269463695 Force two-norm initial, final = 0.28791 2.07015e-05 Force max component initial, final = 0.1969 9.95757e-06 Final line search alpha, max atom move = 1 9.95757e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35969 | 0.35969 | 0.35969 | 0.0 | 83.07 Neigh | 0.0092752 | 0.0092752 | 0.0092752 | 0.0 | 2.14 Comm | 0.014682 | 0.014682 | 0.014682 | 0.0 | 3.39 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.14 Other | | 0.0486 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267918 -390.27709 -390.27709 -118.43464 -116.06621 -55.633951 -183.60376 -390.27709 0 1268000 -390.27762 -390.27762 1.5733445 10.267871 -1.4074139 -4.140424 -390.27762 0 1268100 -390.27763 -390.27763 1.4907524 6.2255361 -0.50962455 -1.2436543 -390.27763 0 1268200 -390.27763 -390.27763 2.5330297 3.2451854 0.18884862 4.1650549 -390.27763 0 1268300 -390.27763 -390.27763 -0.4581129 1.9444976 -1.4797306 -1.8391057 -390.27763 0 1268400 -390.27763 -390.27763 -0.098801447 -0.1117203 -0.05112899 -0.13355505 -390.27763 0 1268476 -390.27763 -390.27763 0.00025146059 -0.006554671 0.0030019093 0.0043071435 -390.27763 0 Loop time of 0.397169 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277086443 -390.277633844 -390.277633844 Force two-norm initial, final = 0.280919 4.03622e-05 Force max component initial, final = 0.221894 9.67185e-06 Final line search alpha, max atom move = 1 9.67185e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32402 | 0.32402 | 0.32402 | 0.0 | 81.58 Neigh | 0.015667 | 0.015667 | 0.015667 | 0.0 | 3.94 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 3.48 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.04301 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268476 -390.28811 -390.28811 -109.00055 -78.164478 -47.372586 -201.46458 -390.28811 0 1268500 -390.28886 -390.28886 4.9077577 10.886752 -5.8861306 9.7226519 -390.28886 0 1268600 -390.28894 -390.28894 5.8056333 1.8667017 8.5162092 7.033989 -390.28894 0 1268700 -390.28896 -390.28896 1.4396423 -0.011664699 1.9878251 2.3427664 -390.28896 0 1268800 -390.28896 -390.28896 -0.75532712 0.053625275 -1.0869441 -1.2326625 -390.28896 0 1268900 -390.28896 -390.28896 0.89251345 0.88624409 1.0631206 0.72817566 -390.28896 0 1269000 -390.28896 -390.28896 1.1166722 -0.063685658 1.5955184 1.8181838 -390.28896 0 1269100 -390.28896 -390.28896 -0.50592555 -0.51656785 -0.52853223 -0.47267658 -390.28896 0 1269200 -390.28896 -390.28896 -0.032746294 -0.040714444 -0.044928076 -0.012596362 -390.28896 0 1269261 -390.28896 -390.28896 -0.027430191 -0.026364056 -0.050790797 -0.0051357202 -390.28896 0 Loop time of 0.596004 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.288114934 -390.288964518 -390.288964518 Force two-norm initial, final = 0.281178 8.69285e-05 Force max component initial, final = 0.243441 6.13605e-05 Final line search alpha, max atom move = 1 6.13605e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47613 | 0.47613 | 0.47613 | 0.0 | 79.89 Neigh | 0.033217 | 0.033217 | 0.033217 | 0.0 | 5.57 Comm | 0.021196 | 0.021196 | 0.021196 | 0.0 | 3.56 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.14 Other | | 0.06448 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269261 -390.30173 -390.30173 -104.22887 -47.890557 -43.481403 -221.31466 -390.30173 0 1269300 -390.3027 -390.3027 -8.0230838 -85.013048 132.44463 -71.500836 -390.3027 0 1269400 -390.30284 -390.30284 -3.5577488 -1.5367001 -2.7714743 -6.3650721 -390.30284 0 1269500 -390.30287 -390.30287 -8.2489739 -18.641749 -5.5933693 -0.51180297 -390.30287 0 1269600 -390.30288 -390.30288 -0.41120016 -0.40723724 -0.45523617 -0.37112706 -390.30288 0 1269700 -390.30288 -390.30288 -0.75264841 -1.0024985 -0.80872382 -0.44672288 -390.30288 0 1269800 -390.30288 -390.30288 -0.031307436 -0.030463717 -0.042179045 -0.021279547 -390.30288 0 1269900 -390.30288 -390.30288 -0.089705238 -0.08669074 -0.093428741 -0.088996234 -390.30288 0 1270000 -390.30288 -390.30288 -0.029716519 -0.092353111 -0.0014233996 0.0046269537 -390.30288 0 1270100 -390.30288 -390.30288 -0.015376327 -0.059726177 0.080123459 -0.066526264 -390.30288 0 1270200 -390.30288 -390.30288 0.025789166 0.024767192 0.034600908 0.017999398 -390.30288 0 1270300 -390.30288 -390.30288 0.0092252616 0.012496467 0.0046935543 0.010485764 -390.30288 0 1270400 -390.30288 -390.30288 -0.005788408 -0.017299399 0.0051395736 -0.0052053988 -390.30288 0 1270483 -390.30288 -390.30288 -0.00039831407 -0.0006209376 0.00046172775 -0.0010357324 -390.30288 0 Loop time of 0.931996 on 1 procs for 1222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.301732946 -390.30288115 -390.30288115 Force two-norm initial, final = 0.295881 2.50389e-06 Force max component initial, final = 0.267376 1.25131e-06 Final line search alpha, max atom move = 1 1.25131e-06 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73662 | 0.73662 | 0.73662 | 0.0 | 79.04 Neigh | 0.060231 | 0.060231 | 0.060231 | 0.0 | 6.46 Comm | 0.033375 | 0.033375 | 0.033375 | 0.0 | 3.58 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.03 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.14 Other | | 0.1002 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270483 -390.31756 -390.31756 -114.14121 -30.112495 -63.311749 -248.99939 -390.31756 0 1270500 -390.31864 -390.31864 -15.955492 211.07591 22.835817 -281.7782 -390.31864 0 1270600 -390.31903 -390.31903 4.0989987 -0.83145466 8.5279033 4.6005474 -390.31903 0 1270700 -390.31906 -390.31906 0.32745942 1.1107065 -0.08951405 -0.038814168 -390.31906 0 1270800 -390.31906 -390.31906 -1.3368219 0.65891659 -2.6425399 -2.0268425 -390.31906 0 1270900 -390.31906 -390.31906 0.48422234 -0.33422784 1.0033277 0.78356715 -390.31906 0 1271000 -390.31906 -390.31906 0.6279119 0.39499459 1.0518015 0.43693959 -390.31906 0 1271100 -390.31906 -390.31906 -0.098152853 -0.065988606 -0.13038245 -0.098087505 -390.31906 0 1271200 -390.31906 -390.31906 0.0033204924 0.44778002 -0.28182738 -0.15599116 -390.31906 0 1271300 -390.31906 -390.31906 -0.012838936 -0.085031958 -0.0019579299 0.048473081 -390.31906 0 1271400 -390.31906 -390.31906 -0.014468136 -0.027181783 -0.0017929125 -0.014429713 -390.31906 0 1271482 -390.31906 -390.31906 -0.024021715 -0.012281868 -0.028520902 -0.031262376 -390.31906 0 Loop time of 0.739901 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317558413 -390.319063766 -390.319063766 Force two-norm initial, final = 0.33331 5.41034e-05 Force max component initial, final = 0.30075 3.77613e-05 Final line search alpha, max atom move = 1 3.77613e-05 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59987 | 0.59987 | 0.59987 | 0.0 | 81.07 Neigh | 0.032618 | 0.032618 | 0.032618 | 0.0 | 4.41 Comm | 0.025861 | 0.025861 | 0.025861 | 0.0 | 3.50 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.15 Other | | 0.0803 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271482 -390.33583 -390.33583 -129.75514 -18.962455 -95.223149 -275.07981 -390.33583 0 1271500 -390.33759 -390.33759 14.469495 29.986234 3.2396458 10.182604 -390.33759 0 1271600 -390.3378 -390.3378 1.9746405 4.5239974 0.69735777 0.70256646 -390.3378 0 1271700 -390.33784 -390.33784 4.5703968 4.8373705 7.3985577 1.4752621 -390.33784 0 1271800 -390.33784 -390.33784 3.1258562 5.3956 0.87166889 3.1102996 -390.33784 0 1271900 -390.33784 -390.33784 0.071015837 0.11940057 0.17290774 -0.0792608 -390.33784 0 1272000 -390.33784 -390.33784 -0.03423328 -0.073550119 -0.059631452 0.030481732 -390.33784 0 1272100 -390.33784 -390.33784 0.076126451 0.33313601 -1.4980585 1.3933019 -390.33784 0 1272200 -390.33784 -390.33784 -0.0015044745 -0.0069495593 0.013499023 -0.011062887 -390.33784 0 1272300 -390.33784 -390.33784 -0.0070805534 -0.006677185 -0.004340084 -0.010224391 -390.33784 0 1272400 -390.33784 -390.33784 -0.0017854017 -0.0015820168 -0.0056315795 0.0018573912 -390.33784 0 1272500 -390.33784 -390.33784 -0.0041804829 -0.0070087948 -0.00068830269 -0.0048443513 -390.33784 0 1272600 -390.33784 -390.33784 -0.00046024531 -0.00031508442 -0.00021581816 -0.00084983336 -390.33784 0 1272700 -390.33784 -390.33784 -7.0482651e-07 5.478759e-07 -9.9569583e-07 -1.6666596e-06 -390.33784 0 1272777 -390.33784 -390.33784 7.6263629e-07 1.666754e-06 -1.0020729e-06 1.6232278e-06 -390.33784 0 Loop time of 0.922756 on 1 procs for 1295 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335825137 -390.337840068 -390.337840068 Force two-norm initial, final = 0.375732 3.20706e-09 Force max component initial, final = 0.332173 2.01198e-09 Final line search alpha, max atom move = 1 2.01198e-09 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75685 | 0.75685 | 0.75685 | 0.0 | 82.02 Neigh | 0.030568 | 0.030568 | 0.030568 | 0.0 | 3.31 Comm | 0.032075 | 0.032075 | 0.032075 | 0.0 | 3.48 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.14 Other | | 0.1017 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272777 -390.35605 -390.35605 -168.61208 -33.518566 -85.776966 -386.54071 -390.35605 0 1272800 -390.35855 -390.35855 110.06733 140.25295 85.157064 104.79197 -390.35855 0 1272900 -390.35909 -390.35909 1.130368 -3.8421559 -12.343944 19.577204 -390.35909 0 1273000 -390.35917 -390.35917 4.8533733 12.46137 -6.8393398 8.9380898 -390.35917 0 1273100 -390.35918 -390.35918 -0.8854243 0.19115606 -3.0382871 0.19085814 -390.35918 0 1273200 -390.35918 -390.35918 1.0749811 1.5528162 0.68343675 0.9886903 -390.35918 0 1273300 -390.35918 -390.35918 -0.47619612 0.16813002 -0.99026773 -0.60645064 -390.35918 0 1273400 -390.35918 -390.35918 -0.11722716 -0.097597712 -0.067982862 -0.1861009 -390.35918 0 1273500 -390.35918 -390.35918 -0.017349646 -0.016829069 -0.026834516 -0.0083853537 -390.35918 0 1273600 -390.35918 -390.35918 -0.032407688 -0.028228633 -0.037326214 -0.031668217 -390.35918 0 1273700 -390.35918 -390.35918 0.00031443761 0.00062637686 -0.0010537008 0.0013706367 -390.35918 0 1273800 -390.35918 -390.35918 0.00023708789 0.00092085251 -0.00025305207 4.3463236e-05 -390.35918 0 1273900 -390.35918 -390.35918 -2.2494131e-07 -5.0163182e-07 7.4217694e-07 -9.1536904e-07 -390.35918 0 1273905 -390.35918 -390.35918 -8.4636979e-08 3.289052e-07 7.6952063e-07 -1.3523368e-06 -390.35918 0 Loop time of 0.834749 on 1 procs for 1128 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356051353 -390.359183695 -390.359183695 Force two-norm initial, final = 0.502486 1.99579e-09 Force max component initial, final = 0.466643 1.63274e-09 Final line search alpha, max atom move = 1 1.63274e-09 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66721 | 0.66721 | 0.66721 | 0.0 | 79.93 Neigh | 0.048403 | 0.048403 | 0.048403 | 0.0 | 5.80 Comm | 0.029593 | 0.029593 | 0.029593 | 0.0 | 3.55 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.14 Other | | 0.08812 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273905 -390.38363 -390.38363 -345.11146 -189.70583 -121.55324 -724.07532 -390.38363 0 1274000 -390.39022 -390.39022 -78.302511 -72.641492 -117.99983 -44.266211 -390.39022 0 1274100 -390.39045 -390.39045 0.24812776 6.2238212 -4.0482462 -1.4311917 -390.39045 0 1274200 -390.39046 -390.39046 0.68912592 -0.19657213 0.94535991 1.31859 -390.39046 0 1274300 -390.39046 -390.39046 -0.50176969 -0.92646274 -0.53292424 -0.045922082 -390.39046 0 1274400 -390.39046 -390.39046 0.9054165 1.1434439 1.0221969 0.5506087 -390.39046 0 1274500 -390.39046 -390.39046 -0.94569482 -0.27432678 -1.6744072 -0.88835046 -390.39046 0 1274600 -390.39046 -390.39046 0.068222482 0.074262403 0.063146661 0.06725838 -390.39046 0 1274700 -390.39046 -390.39046 -0.00070646464 0.00027609 0.0011383 -0.003533784 -390.39046 0 1274800 -390.39046 -390.39046 0.0075080091 0.0045048163 0.014419193 0.0036000179 -390.39046 0 1274900 -390.39046 -390.39046 0.0015514251 -0.0011917764 0.0021062658 0.0037397859 -390.39046 0 1275000 -390.39046 -390.39046 0.0036827265 0.00062008922 0.0054745147 0.0049535757 -390.39046 0 1275100 -390.39046 -390.39046 3.0521217e-06 -3.9100803e-05 7.5403992e-05 -2.7146824e-05 -390.39046 0 1275200 -390.39046 -390.39046 2.4322157e-06 3.7955161e-06 4.0559205e-07 3.0955389e-06 -390.39046 0 1275231 -390.39046 -390.39046 2.3811763e-08 -1.0242856e-08 5.7687625e-08 2.3990521e-08 -390.39046 0 Loop time of 1.02805 on 1 procs for 1326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.383627836 -390.390463484 -390.390463484 Force two-norm initial, final = 0.936751 2.54768e-10 Force max component initial, final = 0.873743 6.95596e-11 Final line search alpha, max atom move = 1 6.95596e-11 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82118 | 0.82118 | 0.82118 | 0.0 | 79.88 Neigh | 0.058601 | 0.058601 | 0.058601 | 0.0 | 5.70 Comm | 0.036415 | 0.036415 | 0.036415 | 0.0 | 3.54 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.03 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.14 Other | | 0.1101 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 139 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275231 -390.42476 -390.42476 -324.13512 -147.16303 -101.65842 -723.5839 -390.42476 0 1275300 -390.43115 -390.43115 -11.581266 -13.219366 -12.272833 -9.2516 -390.43115 0 1275400 -390.43152 -390.43152 30.490792 32.998488 22.34724 36.126649 -390.43152 0 1275500 -390.43153 -390.43153 1.2700106 1.8820654 1.1089872 0.81897916 -390.43153 0 1275600 -390.43153 -390.43153 1.3679096 2.1047161 1.342531 0.65648167 -390.43153 0 1275700 -390.43153 -390.43153 -0.16511433 -0.12929711 -0.18107351 -0.18497236 -390.43153 0 1275800 -390.43153 -390.43153 0.45116191 0.41337834 0.12954724 0.81056015 -390.43153 0 1275900 -390.43153 -390.43153 0.54977027 0.37294961 0.82038324 0.45597795 -390.43153 0 1276000 -390.43153 -390.43153 -0.0084026022 -0.021431178 0.001995851 -0.0057724798 -390.43153 0 1276100 -390.43153 -390.43153 0.0004238507 0.0016114694 -0.00037339505 3.3477719e-05 -390.43153 0 1276200 -390.43153 -390.43153 5.3058971e-06 2.8253107e-05 -2.687106e-05 1.4535644e-05 -390.43153 0 1276300 -390.43153 -390.43153 -6.7814574e-07 -3.7918018e-07 -1.1836205e-06 -4.7163651e-07 -390.43153 0 Loop time of 0.841284 on 1 procs for 1069 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424763368 -390.431529354 -390.431529354 Force two-norm initial, final = 0.923097 3.52254e-09 Force max component initial, final = 0.872578 1.42643e-09 Final line search alpha, max atom move = 1 1.42643e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66358 | 0.66358 | 0.66358 | 0.0 | 78.88 Neigh | 0.058419 | 0.058419 | 0.058419 | 0.0 | 6.94 Comm | 0.029876 | 0.029876 | 0.029876 | 0.0 | 3.55 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.14 Other | | 0.08806 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 150 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276300 -390.47224 -390.47224 -358.72404 -204.29153 -131.47937 -740.40121 -390.47224 0 1276400 -390.47964 -390.47964 -21.455834 -12.64638 -18.4987 -33.222421 -390.47964 0 1276500 -390.47977 -390.47977 -0.96169048 1.7137013 -1.7898101 -2.8089626 -390.47977 0 1276600 -390.47977 -390.47977 0.55276323 -0.3824547 0.73336776 1.3073766 -390.47977 0 1276700 -390.47977 -390.47977 0.23314759 0.36495051 0.32654496 0.0079473153 -390.47977 0 1276800 -390.47977 -390.47977 0.085720564 0.012967841 0.23977137 0.004422479 -390.47977 0 1276900 -390.47978 -390.47978 -0.095206723 -0.055033528 -0.073061006 -0.15752563 -390.47978 0 1277000 -390.47978 -390.47978 -0.48979844 -0.47652461 -0.47510885 -0.51776186 -390.47978 0 1277100 -390.47978 -390.47978 0.0043572433 0.0087342654 0.0091116532 -0.0047741886 -390.47978 0 1277200 -390.47978 -390.47978 0.0018562901 0.0020857833 -9.4627469e-06 0.0034925498 -390.47978 0 1277300 -390.47978 -390.47978 0.0046981516 0.0045198485 0.0064276349 0.0031469714 -390.47978 0 1277400 -390.47978 -390.47978 0.00018925133 0.00014878114 0.00019182222 0.00022715063 -390.47978 0 1277500 -390.47978 -390.47978 1.4275149e-06 1.3190144e-06 1.282981e-06 1.6805493e-06 -390.47978 0 1277600 -390.47978 -390.47978 4.7451019e-08 2.0812364e-08 5.3475041e-08 6.8065653e-08 -390.47978 0 1277698 -390.47978 -390.47978 -1.7923264e-08 -1.732793e-08 -2.2477443e-08 -1.3964418e-08 -390.47978 0 Loop time of 1.08272 on 1 procs for 1398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472236858 -390.479775018 -390.479775018 Force two-norm initial, final = 0.965261 3.81725e-11 Force max component initial, final = 0.89239 2.70734e-11 Final line search alpha, max atom move = 1 2.70734e-11 Iterations, force evaluations = 1398 2796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86975 | 0.86975 | 0.86975 | 0.0 | 80.33 Neigh | 0.058052 | 0.058052 | 0.058052 | 0.0 | 5.36 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 3.51 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 0.13 Other | | 0.1151 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277698 -390.52524 -390.52524 -318.55136 -173.42215 -101.65744 -680.57449 -390.52524 0 1277700 -390.52567 -390.52567 -2.1466651 -20.410445 2.9099143 11.060535 -390.52567 0 1277800 -390.53165 -390.53165 9.8206644 17.309746 1.5575674 10.59468 -390.53165 0 1277900 -390.53171 -390.53171 -0.11085221 -0.097906281 -0.59071499 0.35606465 -390.53171 0 1278000 -390.53172 -390.53172 -0.04194511 0.42067599 -0.15892108 -0.38759023 -390.53172 0 1278100 -390.53172 -390.53172 0.79381481 1.0473181 0.36922666 0.96489972 -390.53172 0 1278200 -390.53172 -390.53172 -0.95313792 -1.3082667 -0.95272191 -0.59842514 -390.53172 0 1278300 -390.53172 -390.53172 -0.45996559 0.484255 -0.60056964 -1.2635821 -390.53172 0 1278400 -390.53172 -390.53172 0.023447246 0.031056596 0.026105332 0.013179811 -390.53172 0 1278500 -390.53172 -390.53172 0.008641479 0.024317844 0.0058053261 -0.0041987332 -390.53172 0 1278600 -390.53172 -390.53172 0.0021400806 0.0034022872 -0.00028898183 0.0033069363 -390.53172 0 1278700 -390.53172 -390.53172 0.0041312074 0.0034031143 0.005815128 0.0031753799 -390.53172 0 1278764 -390.53172 -390.53172 0.00016522979 2.134258e-06 0.00029319444 0.00020036067 -390.53172 0 Loop time of 0.779335 on 1 procs for 1066 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525237696 -390.53171636 -390.53171636 Force two-norm initial, final = 0.881198 1.16783e-06 Force max component initial, final = 0.819797 3.52959e-07 Final line search alpha, max atom move = 1 3.52959e-07 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61501 | 0.61501 | 0.61501 | 0.0 | 78.92 Neigh | 0.056131 | 0.056131 | 0.056131 | 0.0 | 7.20 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 3.54 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.13 Other | | 0.07938 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 165 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278764 -390.57473 -390.57473 -261.48714 -146.6193 -67.424905 -570.41722 -390.57473 0 1278800 -390.57895 -390.57895 -19.376394 -18.831085 -21.591284 -17.706813 -390.57895 0 1278900 -390.57922 -390.57922 3.2747451 1.6497531 0.71114948 7.4633328 -390.57922 0 1279000 -390.57924 -390.57924 3.6336531 5.8822712 2.3411703 2.6775178 -390.57924 0 1279100 -390.57924 -390.57924 -0.49325988 -0.66681297 -0.22206113 -0.59090555 -390.57924 0 1279200 -390.57924 -390.57924 0.17349554 0.5618062 -0.35284216 0.31152258 -390.57924 0 1279300 -390.57924 -390.57924 -0.098802682 0.023056383 -0.33572677 0.01626234 -390.57924 0 1279400 -390.57924 -390.57924 -0.014299792 -0.022391903 0.007793657 -0.02830113 -390.57924 0 1279500 -390.57924 -390.57924 0.0021949382 0.0016573688 0.0025335537 0.0023938922 -390.57924 0 1279600 -390.57924 -390.57924 5.4878526e-05 4.0582639e-05 7.7825144e-05 4.6227795e-05 -390.57924 0 1279700 -390.57924 -390.57924 1.5158681e-08 1.3278252e-08 -6.6115344e-08 9.8313135e-08 -390.57924 0 1279800 -390.57924 -390.57924 -1.349822e-08 -2.7744767e-08 -6.3356613e-09 -6.4142328e-09 -390.57924 0 Loop time of 0.754302 on 1 procs for 1036 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.574730813 -390.579244033 -390.579244033 Force two-norm initial, final = 0.737281 3.55722e-11 Force max component initial, final = 0.686766 3.33867e-11 Final line search alpha, max atom move = 1 3.33867e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61012 | 0.61012 | 0.61012 | 0.0 | 80.88 Neigh | 0.037486 | 0.037486 | 0.037486 | 0.0 | 4.97 Comm | 0.026375 | 0.026375 | 0.026375 | 0.0 | 3.50 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.14 Other | | 0.07908 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279800 -390.61238 -390.61238 -178.92163 -120.22321 -20.87091 -395.67076 -390.61238 0 1279900 -390.61466 -390.61466 4.1075374 4.435457 -0.24544018 8.1325956 -390.61466 0 1280000 -390.61474 -390.61474 2.8143317 5.7895302 2.7460725 -0.092607434 -390.61474 0 1280100 -390.61474 -390.61474 0.29438848 0.10686236 0.64136073 0.13494235 -390.61474 0 1280200 -390.61474 -390.61474 0.10040183 0.12410148 0.085537651 0.091566345 -390.61474 0 1280300 -390.61474 -390.61474 -0.14718281 -0.10587094 -0.15391218 -0.18176532 -390.61474 0 1280400 -390.61474 -390.61474 -0.055989437 -0.058429278 -0.058229668 -0.051309365 -390.61474 0 1280500 -390.61474 -390.61474 -0.0014480994 -0.0085462791 0.0027500255 0.0014519555 -390.61474 0 1280600 -390.61474 -390.61474 0.00034546982 0.0029307243 0.00080682276 -0.0027011376 -390.61474 0 1280643 -390.61474 -390.61474 -0.00026836893 -0.00043849255 -0.00014547724 -0.00022113699 -390.61474 0 Loop time of 0.665175 on 1 procs for 843 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.612382612 -390.614742147 -390.614742147 Force two-norm initial, final = 0.515241 8.28458e-07 Force max component initial, final = 0.476202 5.27557e-07 Final line search alpha, max atom move = 1 5.27557e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5193 | 0.5193 | 0.5193 | 0.0 | 78.07 Neigh | 0.051648 | 0.051648 | 0.051648 | 0.0 | 7.76 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 3.58 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.14 Other | | 0.06932 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280643 -390.6324 -390.6324 -96.737685 -104.86302 18.192405 -203.54244 -390.6324 0 1280700 -390.63292 -390.63292 -1.9197698 -0.95377176 -2.8326166 -1.9729209 -390.63292 0 1280800 -390.63295 -390.63295 1.8117133 1.9760571 1.2708227 2.18826 -390.63295 0 1280900 -390.63295 -390.63295 -0.43731766 -0.81453243 -0.70826521 0.21084466 -390.63295 0 1281000 -390.63295 -390.63295 -0.13049693 -0.27074171 -0.11970572 -0.0010433421 -390.63295 0 1281100 -390.63295 -390.63295 0.012904708 0.24725691 -0.15466503 -0.053877749 -390.63295 0 1281200 -390.63295 -390.63295 0.033914153 0.037069456 0.046532769 0.018140232 -390.63295 0 1281300 -390.63295 -390.63295 0.028735954 0.033123252 0.024894704 0.028189907 -390.63295 0 1281400 -390.63295 -390.63295 0.00011916739 0.00024193741 0.0019295335 -0.0018139688 -390.63295 0 1281500 -390.63295 -390.63295 -0.0050589152 -0.0041639298 -0.0063644623 -0.0046483535 -390.63295 0 1281507 -390.63295 -390.63295 0.0052587337 0.0070768567 0.0044353905 0.0042639539 -390.63295 0 Loop time of 0.662493 on 1 procs for 864 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.632397962 -390.632952474 -390.632952474 Force two-norm initial, final = 0.284388 1.13808e-05 Force max component initial, final = 0.244893 8.51391e-06 Final line search alpha, max atom move = 1 8.51391e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52749 | 0.52749 | 0.52749 | 0.0 | 79.62 Neigh | 0.039883 | 0.039883 | 0.039883 | 0.0 | 6.02 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 3.55 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.14 Other | | 0.07049 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14555 ave 14555 max 14555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14555 Ave neighs/atom = 125.474 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281507 -390.63297 -390.63297 -10.716904 -77.898562 50.575767 -4.8279162 -390.63297 0 1281600 -390.63298 -390.63298 0.029231787 0.014530588 0.06740522 0.0057595548 -390.63298 0 1281700 -390.63298 -390.63298 -0.0064026765 -0.0078257148 -0.0026086779 -0.0087736368 -390.63298 0 1281800 -390.63298 -390.63298 -0.0069357938 -0.0154078 0.00024573761 -0.0056453195 -390.63298 0 1281900 -390.63298 -390.63298 0.0038863527 0.0027146908 0.0025268234 0.0064175439 -390.63298 0 1281961 -390.63298 -390.63298 -0.00054941547 -5.8180745e-05 -0.0013520218 -0.00023804392 -390.63298 0 Loop time of 0.315248 on 1 procs for 454 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.63296823 -390.63297798 -390.63297798 Force two-norm initial, final = 0.111883 4.02644e-06 Force max component initial, final = 0.0937118 1.62627e-06 Final line search alpha, max atom move = 1 1.62627e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26856 | 0.26856 | 0.26856 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 3.33 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.14 Other | | 0.03566 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281961 -390.61778 -390.61778 71.804582 -35.724602 74.660752 176.4776 -390.61778 0 1282000 -390.61818 -390.61818 -9.1508859 0.55376635 -13.207054 -14.799371 -390.61818 0 1282100 -390.6182 -390.6182 4.8549713 3.7832762 8.419022 2.3626157 -390.6182 0 1282200 -390.61821 -390.61821 -0.66637042 -1.2896141 0.48177019 -1.1912673 -390.61821 0 1282300 -390.61821 -390.61821 -0.082305356 -0.083089088 -0.072862957 -0.090964022 -390.61821 0 1282400 -390.61821 -390.61821 -0.078157485 -0.067240125 -0.10373625 -0.063496076 -390.61821 0 1282500 -390.61821 -390.61821 0.054135387 0.11404029 0.038007195 0.010358676 -390.61821 0 1282600 -390.61821 -390.61821 0.083018753 0.13939058 -0.027834589 0.13750027 -390.61821 0 1282700 -390.61821 -390.61821 7.5433432e-05 -0.00027206121 -0.00057319741 0.0010715589 -390.61821 0 1282800 -390.61821 -390.61821 -0.00013568233 0.00011503905 -0.00059805775 7.5971695e-05 -390.61821 0 1282900 -390.61821 -390.61821 -7.0974055e-05 -0.00015029217 6.426006e-05 -0.00012689006 -390.61821 0 1283000 -390.61821 -390.61821 1.2298262e-05 -6.3286835e-05 0.00014882276 -4.8641142e-05 -390.61821 0 1283100 -390.61821 -390.61821 2.7571963e-07 4.9605813e-07 -1.5339598e-07 4.8449673e-07 -390.61821 0 1283200 -390.61821 -390.61821 1.402702e-08 3.6253752e-09 2.3985765e-09 3.605711e-08 -390.61821 0 1283208 -390.61821 -390.61821 1.8199154e-09 -1.5192606e-10 7.0336275e-09 -1.4219552e-09 -390.61821 0 Loop time of 0.927197 on 1 procs for 1247 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.617780981 -390.618208331 -390.618208331 Force two-norm initial, final = 0.242359 9.25967e-12 Force max component initial, final = 0.212299 8.46174e-12 Final line search alpha, max atom move = 1 8.46174e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76281 | 0.76281 | 0.76281 | 0.0 | 82.27 Neigh | 0.027774 | 0.027774 | 0.027774 | 0.0 | 3.00 Comm | 0.032088 | 0.032088 | 0.032088 | 0.0 | 3.46 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.03 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.15 Other | | 0.1029 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283208 -390.59311 -390.59311 128.62927 11.989267 85.84925 288.04929 -390.59311 0 1283300 -390.59417 -390.59417 5.06835 -1.099601 13.96616 2.3384907 -390.59417 0 1283400 -390.59419 -390.59419 -2.5130145 -3.2078496 -6.1191742 1.7879805 -390.59419 0 1283500 -390.59419 -390.59419 3.1704178 5.2466696 1.155424 3.10916 -390.59419 0 1283600 -390.59419 -390.59419 -0.089692421 -0.094553156 -0.092745173 -0.081778934 -390.59419 0 1283700 -390.59419 -390.59419 -0.0060659265 -0.029728914 -0.019052135 0.030583269 -390.59419 0 1283800 -390.59419 -390.59419 -0.0022634218 -0.0030505963 0.00059346862 -0.0043331378 -390.59419 0 1283900 -390.59419 -390.59419 0.0089213373 0.016577664 -0.0013113927 0.011497741 -390.59419 0 1284000 -390.59419 -390.59419 -3.5890886e-06 3.204841e-05 -1.8339497e-05 -2.4476179e-05 -390.59419 0 1284100 -390.59419 -390.59419 -1.3017897e-06 -1.4956187e-06 -1.2390684e-06 -1.170682e-06 -390.59419 0 1284191 -390.59419 -390.59419 -3.1271643e-08 -9.9250307e-08 7.5994967e-09 -2.1641179e-09 -390.59419 0 Loop time of 0.753936 on 1 procs for 983 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.593114124 -390.594191818 -390.594191818 Force two-norm initial, final = 0.374576 1.20094e-10 Force max component initial, final = 0.346551 1.19442e-10 Final line search alpha, max atom move = 1 1.19442e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60598 | 0.60598 | 0.60598 | 0.0 | 80.38 Neigh | 0.039392 | 0.039392 | 0.039392 | 0.0 | 5.22 Comm | 0.026382 | 0.026382 | 0.026382 | 0.0 | 3.50 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.14 Other | | 0.08094 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284191 -390.56515 -390.56515 165.50934 64.004872 85.717287 346.80586 -390.56515 0 1284200 -390.56625 -390.56625 -27.309369 -28.35758 -25.244465 -28.326062 -390.56625 0 1284300 -390.56672 -390.56672 3.7376338 2.5885954 4.4628794 4.1614267 -390.56672 0 1284400 -390.56672 -390.56672 1.6607982 1.2992444 1.6006329 2.0825171 -390.56672 0 1284500 -390.56673 -390.56673 0.12905653 -0.029036439 0.16005216 0.25615385 -390.56673 0 1284600 -390.56673 -390.56673 -0.29810855 -0.060902913 -0.37166038 -0.46176237 -390.56673 0 1284700 -390.56673 -390.56673 -0.04161069 -0.072718968 -0.035270852 -0.016842249 -390.56673 0 1284800 -390.56673 -390.56673 -0.0018663772 0.025488637 -0.053518247 0.022430479 -390.56673 0 1284900 -390.56673 -390.56673 0.0088584044 0.0064547806 0.010757618 0.0093628144 -390.56673 0 1285000 -390.56673 -390.56673 9.1355545e-06 6.7410862e-05 2.5292686e-05 -6.5296885e-05 -390.56673 0 1285100 -390.56673 -390.56673 8.3081062e-07 -3.8269646e-06 4.1868484e-06 2.1325481e-06 -390.56673 0 1285200 -390.56673 -390.56673 4.1708358e-08 -1.0742478e-08 1.1006472e-07 2.5802834e-08 -390.56673 0 1285255 -390.56673 -390.56673 -2.7824408e-09 5.1491217e-10 -5.4145023e-09 -3.4477323e-09 -390.56673 0 Loop time of 0.792367 on 1 procs for 1064 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.565147771 -390.566725372 -390.566725372 Force two-norm initial, final = 0.451238 1.07343e-11 Force max component initial, final = 0.41732 6.51757e-12 Final line search alpha, max atom move = 1 6.51757e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6378 | 0.6378 | 0.6378 | 0.0 | 80.49 Neigh | 0.041236 | 0.041236 | 0.041236 | 0.0 | 5.20 Comm | 0.027582 | 0.027582 | 0.027582 | 0.0 | 3.48 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.14 Other | | 0.08446 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285255 -390.53867 -390.53867 199.75055 134.02869 87.226897 377.99607 -390.53867 0 1285300 -390.54017 -390.54017 56.89948 20.027728 102.51442 48.156293 -390.54017 0 1285400 -390.54027 -390.54027 4.8214624 7.2546529 4.3742387 2.8354956 -390.54027 0 1285500 -390.54027 -390.54027 -0.91475049 -1.8430331 -2.1780867 1.2768683 -390.54027 0 1285600 -390.54027 -390.54027 -0.31311558 -0.35573477 -0.28884629 -0.29476569 -390.54027 0 1285700 -390.54027 -390.54027 -0.045482951 -0.056577923 0.013650453 -0.093521383 -390.54027 0 1285800 -390.54027 -390.54027 0.013625236 0.010035451 0.0078806188 0.022959639 -390.54027 0 1285900 -390.54027 -390.54027 -0.0055791926 -0.0021654325 0.012609053 -0.027181198 -390.54027 0 1285934 -390.54027 -390.54027 0.041301834 0.00079850088 0.06758337 0.05552363 -390.54027 0 Loop time of 0.498529 on 1 procs for 679 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538667831 -390.540271364 -390.540271364 Force two-norm initial, final = 0.507952 0.000114593 Force max component initial, final = 0.454957 8.13792e-05 Final line search alpha, max atom move = 1 8.13792e-05 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39311 | 0.39311 | 0.39311 | 0.0 | 78.85 Neigh | 0.035408 | 0.035408 | 0.035408 | 0.0 | 7.10 Comm | 0.017813 | 0.017813 | 0.017813 | 0.0 | 3.57 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.14 Other | | 0.0514 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285934 -390.51707 -390.51707 215.86094 202.97229 78.973507 365.63703 -390.51707 0 1286000 -390.51844 -390.51844 -6.8631382 -12.89556 -1.5672735 -6.1265816 -390.51844 0 1286100 -390.51848 -390.51848 2.3222074 3.7125393 5.9904768 -2.7363939 -390.51848 0 1286200 -390.51849 -390.51849 0.15486613 0.16138725 0.19468991 0.10852124 -390.51849 0 1286300 -390.51849 -390.51849 0.12615715 0.13406577 0.057981902 0.18642379 -390.51849 0 1286400 -390.51849 -390.51849 -0.061162214 -0.041754315 -0.1437105 0.0019781713 -390.51849 0 1286500 -390.51849 -390.51849 -0.087548127 -0.12159276 -0.10228214 -0.038769483 -390.51849 0 1286600 -390.51849 -390.51849 0.003684385 0.0032256248 0.0071258719 0.00070165824 -390.51849 0 1286700 -390.51849 -390.51849 -0.00027308667 0.0037800015 -0.0027400015 -0.00185926 -390.51849 0 1286800 -390.51849 -390.51849 2.7598069e-06 -4.6576398e-06 3.9303908e-06 9.0066697e-06 -390.51849 0 1286900 -390.51849 -390.51849 -2.8247919e-06 -2.001417e-06 -2.211238e-06 -4.2617207e-06 -390.51849 0 1286919 -390.51849 -390.51849 3.5104246e-07 1.5185761e-07 4.3967763e-07 4.6159213e-07 -390.51849 0 Loop time of 0.742854 on 1 procs for 985 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517065275 -390.518494602 -390.518494602 Force two-norm initial, final = 0.523929 1.03728e-09 Force max component initial, final = 0.440202 5.55716e-10 Final line search alpha, max atom move = 1 5.55716e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59466 | 0.59466 | 0.59466 | 0.0 | 80.05 Neigh | 0.041832 | 0.041832 | 0.041832 | 0.0 | 5.63 Comm | 0.026162 | 0.026162 | 0.026162 | 0.0 | 3.52 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.14 Other | | 0.079 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286919 -390.50283 -390.50283 210.63375 244.6613 61.96142 325.27854 -390.50283 0 1287000 -390.50398 -390.50398 -12.006778 21.955719 -24.231798 -33.744256 -390.50398 0 1287100 -390.50402 -390.50402 -0.28354354 -0.013547265 -0.53410713 -0.30297622 -390.50402 0 1287200 -390.50402 -390.50402 -0.033633148 -0.0528658 -0.072536124 0.024502481 -390.50402 0 1287300 -390.50402 -390.50402 0.21713571 0.19702653 0.021197917 0.43318269 -390.50402 0 1287400 -390.50402 -390.50402 -0.087474402 -0.086503083 -0.15737713 -0.018542991 -390.50402 0 1287500 -390.50402 -390.50402 0.013350633 -0.0042641001 0.045143152 -0.00082715265 -390.50402 0 1287599 -390.50402 -390.50402 -0.021796031 -0.034827409 -0.027315271 -0.0032454131 -390.50402 0 Loop time of 0.503148 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50282563 -390.504016197 -390.504016197 Force two-norm initial, final = 0.503895 5.58566e-05 Force max component initial, final = 0.391723 4.19414e-05 Final line search alpha, max atom move = 1 4.19414e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39571 | 0.39571 | 0.39571 | 0.0 | 78.65 Neigh | 0.037086 | 0.037086 | 0.037086 | 0.0 | 7.37 Comm | 0.018002 | 0.018002 | 0.018002 | 0.0 | 3.58 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.14 Other | | 0.05155 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287599 -390.49418 -390.49418 143.63825 147.82455 36.510284 246.57992 -390.49418 0 1287600 -390.49421 -390.49421 -56.27877 -44.405782 -146.63566 22.205127 -390.49421 0 1287700 -390.49477 -390.49477 -19.821586 -21.694129 -12.117559 -25.653069 -390.49477 0 1287800 -390.49479 -390.49479 -3.0902999 -5.6881286 -5.6306131 2.047842 -390.49479 0 1287900 -390.49479 -390.49479 -0.64980456 -0.58646773 0.12875961 -1.4917056 -390.49479 0 1288000 -390.49479 -390.49479 -1.9411729 -2.2880235 -2.9616978 -0.57379743 -390.49479 0 1288100 -390.49479 -390.49479 0.038725771 -0.062010073 -0.11165543 0.28984281 -390.49479 0 1288200 -390.49479 -390.49479 -0.10191727 -0.12776866 -0.18410695 0.0061237908 -390.49479 0 1288300 -390.49479 -390.49479 0.0070164608 -0.0096162526 0.023138078 0.0075275568 -390.49479 0 1288312 -390.49479 -390.49479 -0.0021665354 -0.030287027 0.034523202 -0.010735781 -390.49479 0 Loop time of 0.559868 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4941828 -390.494793847 -390.494793847 Force two-norm initial, final = 0.353792 5.87174e-05 Force max component initial, final = 0.297037 4.16026e-05 Final line search alpha, max atom move = 1 4.16026e-05 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42355 | 0.42355 | 0.42355 | 0.0 | 75.65 Neigh | 0.056612 | 0.056612 | 0.056612 | 0.0 | 10.11 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 3.79 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.13 Other | | 0.05763 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 153 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288312 -390.48669 -390.48669 65.153259 0.40369315 20.364003 174.69208 -390.48669 0 1288400 -390.4869 -390.4869 8.9402407 5.0475259 19.732448 2.0407482 -390.4869 0 1288500 -390.48691 -390.48691 -1.1136951 -0.68819567 -0.70116088 -1.9517287 -390.48691 0 1288600 -390.48691 -390.48691 -0.47886694 -0.17679806 -0.63808715 -0.6217156 -390.48691 0 1288700 -390.48691 -390.48691 -0.15480839 -0.071796096 -0.36858497 -0.02404412 -390.48691 0 1288800 -390.48691 -390.48691 0.028612243 0.023398274 0.026359861 0.036078595 -390.48691 0 1288814 -390.48691 -390.48691 -0.032706336 -0.024050725 -0.039582533 -0.034485749 -390.48691 0 Loop time of 0.407176 on 1 procs for 502 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486689184 -390.486914407 -390.486914407 Force two-norm initial, final = 0.213783 7.78243e-05 Force max component initial, final = 0.210486 4.76996e-05 Final line search alpha, max atom move = 1 4.76996e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31363 | 0.31363 | 0.31363 | 0.0 | 77.03 Neigh | 0.03526 | 0.03526 | 0.03526 | 0.0 | 8.66 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 3.65 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.14 Other | | 0.04275 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288814 -390.47867 -390.47867 45.834273 8.7654197 7.7957695 120.94163 -390.47867 0 1288900 -390.47875 -390.47875 2.3819262 -0.48610021 8.7654187 -1.1335399 -390.47875 0 1289000 -390.47876 -390.47876 2.8231806 2.2405528 6.574838 -0.3458491 -390.47876 0 1289100 -390.47876 -390.47876 -0.031898709 -0.10929229 0.020196675 -0.006600515 -390.47876 0 1289200 -390.47876 -390.47876 0.25793484 0.16559723 0.19978853 0.40841877 -390.47876 0 1289300 -390.47876 -390.47876 -0.021462597 -0.24132812 0.061213587 0.11572674 -390.47876 0 1289400 -390.47876 -390.47876 -0.020724371 -0.054607214 -0.031299595 0.023733695 -390.47876 0 1289408 -390.47876 -390.47876 -0.010171254 -0.0011151953 -0.017754075 -0.011644492 -390.47876 0 Loop time of 0.445187 on 1 procs for 594 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478665469 -390.478760916 -390.478760916 Force two-norm initial, final = 0.147057 2.83975e-05 Force max component initial, final = 0.145738 2.13967e-05 Final line search alpha, max atom move = 1 2.13967e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35613 | 0.35613 | 0.35613 | 0.0 | 80.00 Neigh | 0.024467 | 0.024467 | 0.024467 | 0.0 | 5.50 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 3.58 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.14 Other | | 0.04792 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289408 -390.47089 -390.47089 -14.556019 -72.998017 -12.610799 41.940759 -390.47089 0 1289500 -390.47096 -390.47096 -0.51623384 -0.86132042 0.13511332 -0.82249442 -390.47096 0 1289600 -390.47096 -390.47096 -0.041099278 0.18527408 -0.51763619 0.20906428 -390.47096 0 1289700 -390.47096 -390.47096 -0.034058237 -0.069914254 -0.023670798 -0.008589659 -390.47096 0 1289800 -390.47096 -390.47096 0.0030329866 -0.02833473 0.011893192 0.025540498 -390.47096 0 1289900 -390.47096 -390.47096 0.10500996 0.096268311 0.18254036 0.036221209 -390.47096 0 1290000 -390.47096 -390.47096 -0.01056059 -0.039351395 0.026803979 -0.019134355 -390.47096 0 1290011 -390.47096 -390.47096 -0.0019296455 -0.0034577452 0.0008991278 -0.003230319 -390.47096 0 Loop time of 0.447617 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.470892528 -390.470959742 -390.470959742 Force two-norm initial, final = 0.105701 7.09354e-06 Force max component initial, final = 0.0879718 4.1676e-06 Final line search alpha, max atom move = 1 4.1676e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3663 | 0.3663 | 0.3663 | 0.0 | 81.83 Neigh | 0.015884 | 0.015884 | 0.015884 | 0.0 | 3.55 Comm | 0.015342 | 0.015342 | 0.015342 | 0.0 | 3.43 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.14 Other | | 0.04936 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290011 -390.46692 -390.46692 -72.957723 -173.76139 -27.528532 -17.583248 -390.46692 0 1290100 -390.46717 -390.46717 -1.7753855 -1.3396967 -2.7013582 -1.2851017 -390.46717 0 1290200 -390.46717 -390.46717 2.855923 2.440704 4.3361757 1.7908894 -390.46717 0 1290300 -390.46717 -390.46717 -1.3137404 -0.63434847 -2.0210243 -1.2858485 -390.46717 0 1290400 -390.46717 -390.46717 -0.02588773 -0.033978095 -0.010689903 -0.032995191 -390.46717 0 1290500 -390.46717 -390.46717 -0.027966165 0.014288803 -0.024377857 -0.07380944 -390.46717 0 1290600 -390.46717 -390.46717 -0.0057757017 -0.011630533 -0.024400504 0.018703931 -390.46717 0 1290700 -390.46717 -390.46717 -0.013990903 0.00015701863 -0.013110889 -0.02901884 -390.46717 0 1290800 -390.46717 -390.46717 1.3529212e-05 -0.0027548056 0.0075406588 -0.0047452656 -390.46717 0 1290900 -390.46717 -390.46717 0.00016902955 0.00012982749 0.00021503912 0.00016222205 -390.46717 0 1291000 -390.46717 -390.46717 0.00034454261 0.0007172849 0.00033005855 -1.3715627e-05 -390.46717 0 1291100 -390.46717 -390.46717 -8.4864095e-07 8.0378613e-06 -1.7601647e-06 -8.8236194e-06 -390.46717 0 1291200 -390.46717 -390.46717 -3.1313371e-08 -1.5198436e-07 1.3615237e-07 -7.8108124e-08 -390.46717 0 1291237 -390.46717 -390.46717 -4.9032401e-08 9.8658034e-08 -6.2602062e-08 -1.8315317e-07 -390.46717 0 Loop time of 0.863548 on 1 procs for 1226 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46691533 -390.467170279 -390.467170279 Force two-norm initial, final = 0.218933 2.74673e-10 Force max component initial, final = 0.209401 2.20673e-10 Final line search alpha, max atom move = 1 2.20673e-10 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72537 | 0.72537 | 0.72537 | 0.0 | 84.00 Neigh | 0.010895 | 0.010895 | 0.010895 | 0.0 | 1.26 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 3.41 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.14 Other | | 0.09638 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291237 -390.46987 -390.46987 -96.223462 -217.09887 -36.600877 -34.970639 -390.46987 0 1291300 -390.47031 -390.47031 7.2851812 3.9037241 11.131856 6.8199635 -390.47031 0 1291400 -390.47033 -390.47033 0.10340621 0.16282956 0.55342474 -0.40603568 -390.47033 0 1291500 -390.47033 -390.47033 0.069517011 0.051699444 0.07702969 0.0798219 -390.47033 0 1291600 -390.47033 -390.47033 -0.029588 -0.14651319 -0.016949252 0.07469844 -390.47033 0 1291700 -390.47033 -390.47033 -0.23319929 -0.21944868 -0.20836627 -0.27178292 -390.47033 0 1291800 -390.47033 -390.47033 0.038098639 0.027369808 0.037276565 0.049649544 -390.47033 0 1291900 -390.47033 -390.47033 0.0018387349 0.00049947638 -0.0018429605 0.0068596888 -390.47033 0 1292000 -390.47033 -390.47033 0.0015078402 0.00032512939 0.0014744015 0.0027239898 -390.47033 0 1292100 -390.47033 -390.47033 2.3686505e-05 3.1000481e-05 -0.0001384993 0.00017855833 -390.47033 0 1292109 -390.47033 -390.47033 -9.6723549e-05 -9.9836097e-05 -0.00027702297 8.6688422e-05 -390.47033 0 Loop time of 0.624851 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469868299 -390.470333578 -390.470333578 Force two-norm initial, final = 0.276741 3.72086e-07 Force max component initial, final = 0.261589 3.33695e-07 Final line search alpha, max atom move = 1 3.33695e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50784 | 0.50784 | 0.50784 | 0.0 | 81.27 Neigh | 0.026748 | 0.026748 | 0.026748 | 0.0 | 4.28 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 3.46 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.14 Other | | 0.0676 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292109 -390.479 -390.479 -58.512341 -134.69688 -30.235779 -10.604364 -390.479 0 1292200 -390.47944 -390.47944 -0.2986816 -0.068657675 -0.54293145 -0.28445568 -390.47944 0 1292300 -390.47945 -390.47945 -0.10355936 -0.17044103 -0.034907108 -0.10532994 -390.47945 0 1292400 -390.47945 -390.47945 -0.29156699 -0.29014121 -0.23117007 -0.35338969 -390.47945 0 1292500 -390.47945 -390.47945 -0.010908089 0.016321016 0.014265449 -0.063310733 -390.47945 0 1292600 -390.47945 -390.47945 -0.0076335469 -0.0033237869 0.0030495057 -0.02262636 -390.47945 0 1292700 -390.47945 -390.47945 -0.0030867729 -0.0022156885 -0.0054834404 -0.0015611899 -390.47945 0 1292800 -390.47945 -390.47945 -0.002077675 -0.00062545839 -0.0011007799 -0.0045067868 -390.47945 0 1292900 -390.47945 -390.47945 -8.6813514e-05 -8.6981403e-05 -9.2983561e-05 -8.0475579e-05 -390.47945 0 1293000 -390.47945 -390.47945 1.1262669e-05 1.1082415e-05 1.1704639e-05 1.1000952e-05 -390.47945 0 1293100 -390.47945 -390.47945 -1.5741695e-07 -5.3895872e-07 1.8019112e-07 -1.1348325e-07 -390.47945 0 1293200 -390.47945 -390.47945 2.677753e-09 1.984063e-08 -3.9439303e-09 -7.8634409e-09 -390.47945 0 1293215 -390.47945 -390.47945 2.9072986e-08 4.3654435e-08 3.3095213e-08 1.046931e-08 -390.47945 0 Loop time of 0.765006 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478996756 -390.479446097 -390.479446097 Force two-norm initial, final = 0.180599 7.20741e-11 Force max component initial, final = 0.162265 5.25934e-11 Final line search alpha, max atom move = 1 5.25934e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6406 | 0.6406 | 0.6406 | 0.0 | 83.74 Neigh | 0.011768 | 0.011768 | 0.011768 | 0.0 | 1.54 Comm | 0.027215 | 0.027215 | 0.027215 | 0.0 | 3.56 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.14 Other | | 0.08412 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293215 -390.49176 -390.49176 -11.029255 -56.365531 -21.511211 44.788977 -390.49176 0 1293300 -390.49209 -390.49209 0.3813862 1.3345753 -0.19301198 0.0025953175 -390.49209 0 1293400 -390.49209 -390.49209 -0.12377967 -0.067388425 -0.039244354 -0.26470624 -390.49209 0 1293500 -390.49209 -390.49209 -0.013916696 0.026764943 -0.012706565 -0.055808465 -390.49209 0 1293600 -390.49209 -390.49209 -0.00013097679 -0.00088709572 -0.0035467193 0.0040408847 -390.49209 0 1293700 -390.49209 -390.49209 0.0072317162 0.0081740767 0.0014087307 0.012112341 -390.49209 0 1293800 -390.49209 -390.49209 9.7313974e-06 1.534375e-05 6.6497412e-07 1.3185468e-05 -390.49209 0 1293872 -390.49209 -390.49209 5.1879487e-06 6.7121456e-06 5.726304e-06 3.1253965e-06 -390.49209 0 Loop time of 0.457947 on 1 procs for 657 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491761498 -390.492093967 -390.492093967 Force two-norm initial, final = 0.110155 1.15908e-08 Force max component initial, final = 0.0678933 8.08522e-09 Final line search alpha, max atom move = 1 8.08522e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38231 | 0.38231 | 0.38231 | 0.0 | 83.48 Neigh | 0.0086887 | 0.0086887 | 0.0086887 | 0.0 | 1.90 Comm | 0.015658 | 0.015658 | 0.015658 | 0.0 | 3.42 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.15 Other | | 0.05048 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293872 -390.50473 -390.50473 -29.460076 -25.488908 -27.765338 -35.125984 -390.50473 0 1293900 -390.50508 -390.50508 -3.3683002 -6.8902127 0.45735682 -3.6720446 -390.50508 0 1294000 -390.5051 -390.5051 2.3641567 2.6840732 2.8618482 1.5465486 -390.5051 0 1294100 -390.5051 -390.5051 1.106219 0.92572057 0.52242761 1.8705089 -390.5051 0 1294200 -390.5051 -390.5051 0.023545992 0.024813096 0.059024274 -0.013199393 -390.5051 0 1294300 -390.5051 -390.5051 -0.35304092 -0.38622165 -0.27763353 -0.39526757 -390.5051 0 1294400 -390.5051 -390.5051 0.0077757947 -0.0026817971 -0.02343521 0.049444391 -390.5051 0 1294500 -390.5051 -390.5051 -0.0023122929 0.0063476957 0.0061438266 -0.019428401 -390.5051 0 1294600 -390.5051 -390.5051 0.0049197221 0.00037145444 0.0042683219 0.01011939 -390.5051 0 1294700 -390.5051 -390.5051 -0.01104046 -0.011869604 -0.0040609401 -0.017190836 -390.5051 0 1294800 -390.5051 -390.5051 -3.8132651e-05 -0.00016471099 -0.0057218024 0.0057721155 -390.5051 0 1294863 -390.5051 -390.5051 -0.00017370278 -0.002450716 -0.0015292706 0.0034588783 -390.5051 0 Loop time of 0.746126 on 1 procs for 991 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504731461 -390.50510434 -390.50510434 Force two-norm initial, final = 0.0853004 6.94732e-06 Force max component initial, final = 0.0423079 4.16603e-06 Final line search alpha, max atom move = 1 4.16603e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60301 | 0.60301 | 0.60301 | 0.0 | 80.82 Neigh | 0.032892 | 0.032892 | 0.032892 | 0.0 | 4.41 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 3.50 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.14 Other | | 0.08285 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294863 -390.51408 -390.51408 -11.26893 9.3845013 -23.355113 -19.836177 -390.51408 0 1294900 -390.51426 -390.51426 5.347663 0.74257943 12.593699 2.7067104 -390.51426 0 1295000 -390.51426 -390.51426 -0.41912891 0.67588805 -0.53992541 -1.3933494 -390.51426 0 1295100 -390.51427 -390.51427 0.075834075 0.62085686 -0.49184372 0.098489081 -390.51427 0 1295200 -390.51427 -390.51427 -0.0094408004 -0.0034723661 -0.017208711 -0.0076413246 -390.51427 0 1295300 -390.51427 -390.51427 0.11055014 0.091934726 0.11306417 0.12665152 -390.51427 0 1295400 -390.51427 -390.51427 0.02276797 -0.010559929 0.027846063 0.051017775 -390.51427 0 1295500 -390.51427 -390.51427 0.0031251935 0.0043168692 0.0038788983 0.0011798131 -390.51427 0 1295600 -390.51427 -390.51427 0.001210223 0.0015145995 0.0015802765 0.00053579306 -390.51427 0 1295614 -390.51427 -390.51427 1.6741477e-05 -0.00017714736 2.5748291e-05 0.0002016235 -390.51427 0 Loop time of 0.52661 on 1 procs for 751 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514080368 -390.514265957 -390.514265957 Force two-norm initial, final = 0.0574928 3.48269e-07 Force max component initial, final = 0.0281277 2.42832e-07 Final line search alpha, max atom move = 1 2.42832e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43625 | 0.43625 | 0.43625 | 0.0 | 82.84 Neigh | 0.012653 | 0.012653 | 0.012653 | 0.0 | 2.40 Comm | 0.018262 | 0.018262 | 0.018262 | 0.0 | 3.47 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.14 Other | | 0.05854 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295614 -390.51819 -390.51819 -15.666547 22.250938 -16.317101 -52.933476 -390.51819 0 1295700 -390.51823 -390.51823 9.2823636 6.1553468 8.7601682 12.931576 -390.51823 0 1295800 -390.51823 -390.51823 1.2291147 1.3139602 1.1361784 1.2372055 -390.51823 0 1295900 -390.51823 -390.51823 -0.03378281 -0.040775898 -0.037465008 -0.023107525 -390.51823 0 1296000 -390.51823 -390.51823 0.12612796 0.15899565 0.12072923 0.09865901 -390.51823 0 1296100 -390.51823 -390.51823 -0.0075637208 -0.014758562 -0.005908301 -0.0020242989 -390.51823 0 1296102 -390.51823 -390.51823 -0.0024853806 -0.0061815197 -0.00053932974 -0.00073529247 -390.51823 0 Loop time of 0.355229 on 1 procs for 488 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518193754 -390.518233557 -390.518233557 Force two-norm initial, final = 0.073393 9.50425e-06 Force max component initial, final = 0.0637468 7.44347e-06 Final line search alpha, max atom move = 1 7.44347e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29021 | 0.29021 | 0.29021 | 0.0 | 81.70 Neigh | 0.012573 | 0.012573 | 0.012573 | 0.0 | 3.54 Comm | 0.01232 | 0.01232 | 0.01232 | 0.0 | 3.47 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.14 Other | | 0.03955 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296102 -390.51305 -390.51305 -1.4154155 31.295367 -1.0529734 -34.48864 -390.51305 0 1296200 -390.51312 -390.51312 -0.028786142 -0.025691285 -0.025595797 -0.035071345 -390.51312 0 1296300 -390.51312 -390.51312 -0.16030785 -0.25060882 -0.22776961 -0.0025451244 -390.51312 0 1296400 -390.51312 -390.51312 0.00079628549 0.0011006312 0.0023400412 -0.001051816 -390.51312 0 1296500 -390.51312 -390.51312 0.0027464646 0.002934029 0.0030799214 0.0022254435 -390.51312 0 1296600 -390.51312 -390.51312 1.1062737e-05 -2.9622982e-05 0.00011133297 -4.8521775e-05 -390.51312 0 1296700 -390.51312 -390.51312 6.2994663e-07 5.6791535e-07 8.7084684e-07 4.5107769e-07 -390.51312 0 1296800 -390.51312 -390.51312 2.5044422e-07 1.9496232e-07 2.6251e-07 2.9386033e-07 -390.51312 0 1296900 -390.51312 -390.51312 -7.6096903e-09 3.7719349e-09 -2.8181702e-08 1.5806967e-09 -390.51312 0 1296974 -390.51312 -390.51312 3.2230721e-09 1.3402047e-08 -1.0232956e-08 6.5001247e-09 -390.51312 0 Loop time of 0.594141 on 1 procs for 872 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513049107 -390.513123262 -390.513123262 Force two-norm initial, final = 0.0636784 2.21003e-11 Force max component initial, final = 0.0415323 1.61386e-11 Final line search alpha, max atom move = 1 1.61386e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50179 | 0.50179 | 0.50179 | 0.0 | 84.46 Neigh | 0.0038738 | 0.0038738 | 0.0038738 | 0.0 | 0.65 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 3.36 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.15 Other | | 0.06748 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296974 -390.49634 -390.49634 10.577806 35.983081 8.2078651 -12.457528 -390.49634 0 1297000 -390.49682 -390.49682 18.589487 28.74236 7.8370346 19.189066 -390.49682 0 1297100 -390.49683 -390.49683 0.066697925 0.094682604 0.023241883 0.082169287 -390.49683 0 1297200 -390.49683 -390.49683 -0.010517167 -0.0152757 -0.0072452922 -0.0090305105 -390.49683 0 1297300 -390.49683 -390.49683 -0.011373128 0.016201164 -0.018652666 -0.031667882 -390.49683 0 1297400 -390.49683 -390.49683 0.012296183 -0.019561957 0.040735914 0.01571459 -390.49683 0 1297441 -390.49683 -390.49683 -0.0011437446 -0.0062721058 0.0042802881 -0.0014394159 -390.49683 0 Loop time of 0.315183 on 1 procs for 467 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496341828 -390.496831138 -390.496831138 Force two-norm initial, final = 0.0898494 1.98173e-05 Force max component initial, final = 0.0433325 7.55331e-06 Final line search alpha, max atom move = 1 7.55331e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26203 | 0.26203 | 0.26203 | 0.0 | 83.14 Neigh | 0.0069532 | 0.0069532 | 0.0069532 | 0.0 | 2.21 Comm | 0.010959 | 0.010959 | 0.010959 | 0.0 | 3.48 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.14 Other | | 0.03468 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297441 -390.46926 -390.46926 107.09868 80.142005 44.477852 196.67618 -390.46926 0 1297500 -390.47121 -390.47121 16.216488 10.337364 44.688605 -6.3765064 -390.47121 0 1297600 -390.47129 -390.47129 -1.0118287 -0.81263649 -1.9048309 -0.31801864 -390.47129 0 1297700 -390.47129 -390.47129 -1.001881 -2.0047574 0.20115801 -1.2020436 -390.47129 0 1297800 -390.4713 -390.4713 -0.72396894 -0.55225408 -0.5690056 -1.0506471 -390.4713 0 1297900 -390.4713 -390.4713 -0.019696981 -0.023789963 -0.05890398 0.023602999 -390.4713 0 1298000 -390.4713 -390.4713 -0.019863492 0.034309743 0.058842921 -0.15274314 -390.4713 0 1298100 -390.4713 -390.4713 0.0078826917 0.049083337 0.012545267 -0.037980529 -390.4713 0 1298200 -390.4713 -390.4713 -0.066071701 -0.084546424 -0.09129434 -0.02237434 -390.4713 0 1298276 -390.4713 -390.4713 -0.019390324 0.0031490614 -0.03042751 -0.030892524 -390.4713 0 Loop time of 0.591734 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469260866 -390.471296401 -390.471296401 Force two-norm initial, final = 0.294898 5.48721e-05 Force max component initial, final = 0.236856 3.7201e-05 Final line search alpha, max atom move = 1 3.7201e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46235 | 0.46235 | 0.46235 | 0.0 | 78.13 Neigh | 0.045294 | 0.045294 | 0.045294 | 0.0 | 7.65 Comm | 0.021549 | 0.021549 | 0.021549 | 0.0 | 3.64 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.14 Other | | 0.06151 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 131 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298276 -390.43705 -390.43705 185.54688 116.43259 80.092562 360.11547 -390.43705 0 1298300 -390.44037 -390.44037 -50.518077 63.432197 -162.2051 -52.781329 -390.44037 0 1298400 -390.44116 -390.44116 -2.588251 -24.646727 4.0973978 12.784576 -390.44116 0 1298500 -390.44122 -390.44122 6.8333568 0.82402415 10.29515 9.3808961 -390.44122 0 1298600 -390.44124 -390.44124 -0.17656425 -0.15288498 0.13387351 -0.51068129 -390.44124 0 1298700 -390.44124 -390.44124 -0.61322136 -0.67287576 -0.97718621 -0.18960211 -390.44124 0 1298800 -390.44124 -390.44124 -0.20523124 -0.13052062 -0.19150413 -0.29366896 -390.44124 0 1298900 -390.44124 -390.44124 -0.017153455 -0.026047621 0.028933594 -0.054346338 -390.44124 0 1299000 -390.44124 -390.44124 0.0066795156 0.0015648416 0.011759266 0.006714439 -390.44124 0 1299100 -390.44124 -390.44124 0.0089440025 0.0021899495 0.02011867 0.004523388 -390.44124 0 1299200 -390.44124 -390.44124 0.010504057 0.027973419 0.007298699 -0.0037599458 -390.44124 0 1299300 -390.44124 -390.44124 0.004083047 -9.9353073e-05 0.0054429331 0.0069055608 -390.44124 0 1299345 -390.44124 -390.44124 -0.0024100814 -0.0034413023 -0.0029390351 -0.0008499069 -390.44124 0 Loop time of 0.837218 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437048243 -390.44123659 -390.44123659 Force two-norm initial, final = 0.500497 5.60147e-06 Force max component initial, final = 0.433799 4.14803e-06 Final line search alpha, max atom move = 1 4.14803e-06 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65078 | 0.65078 | 0.65078 | 0.0 | 77.73 Neigh | 0.065552 | 0.065552 | 0.065552 | 0.0 | 7.83 Comm | 0.030488 | 0.030488 | 0.030488 | 0.0 | 3.64 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.14 Other | | 0.08902 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 178 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299345 -390.40728 -390.40728 238.6958 159.09888 115.41966 441.56886 -390.40728 0 1299400 -390.41167 -390.41167 24.16701 11.936999 23.681797 36.882233 -390.41167 0 1299500 -390.41184 -390.41184 18.028012 33.278434 11.145547 9.6600555 -390.41184 0 1299600 -390.41186 -390.41186 -2.8716477 -5.5622252 -2.1995199 -0.85319814 -390.41186 0 1299700 -390.41186 -390.41186 2.5966497 3.0307214 4.3931479 0.36607974 -390.41186 0 1299800 -390.41186 -390.41186 -0.08520677 -0.07803038 0.0082130527 -0.18580298 -390.41186 0 1299900 -390.41186 -390.41186 -0.080737351 -0.20384035 0.25683514 -0.29520684 -390.41186 0 1300000 -390.41186 -390.41186 0.17671976 0.04717475 0.18214871 0.30083583 -390.41186 0 1300100 -390.41186 -390.41186 0.0035600448 0.0013316164 0.0020837222 0.0072647956 -390.41186 0 1300200 -390.41186 -390.41186 -0.016764781 -0.00062868088 0.00042365148 -0.050089312 -390.41186 0 1300300 -390.41186 -390.41186 0.0019589781 0.0051483985 0.003902133 -0.0031735973 -390.41186 0 1300400 -390.41186 -390.41186 0.00013105868 0.0039197519 0.00064998418 -0.00417656 -390.41186 0 1300500 -390.41186 -390.41186 -3.5754888e-06 -5.5542928e-06 -2.955603e-06 -2.2165706e-06 -390.41186 0 1300600 -390.41186 -390.41186 2.7258245e-08 2.5205306e-07 -1.5093919e-07 -1.9339135e-08 -390.41186 0 1300700 -390.41186 -390.41186 1.7996028e-08 2.6868788e-08 1.503415e-08 1.2085145e-08 -390.41186 0 1300787 -390.41186 -390.41186 -2.3781276e-09 8.0392002e-10 -1.7886726e-09 -6.1496303e-09 -390.41186 0 Loop time of 1.06294 on 1 procs for 1442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.407284192 -390.411863844 -390.411863844 Force two-norm initial, final = 0.617809 9.65536e-12 Force max component initial, final = 0.532178 7.41135e-12 Final line search alpha, max atom move = 1 7.41135e-12 Iterations, force evaluations = 1442 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83408 | 0.83408 | 0.83408 | 0.0 | 78.47 Neigh | 0.076305 | 0.076305 | 0.076305 | 0.0 | 7.18 Comm | 0.038558 | 0.038558 | 0.038558 | 0.0 | 3.63 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.13 Other | | 0.1124 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 202 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300787 -390.38049 -390.38049 188.42007 83.78608 65.874978 415.59914 -390.38049 0 1300800 -390.38301 -390.38301 -166.5536 -330.62458 -140.11976 -28.916446 -390.38301 0 1300900 -390.38441 -390.38441 16.695123 6.0589318 16.075815 27.950621 -390.38441 0 1301000 -390.38448 -390.38448 -2.436205 0.14594194 -2.9287085 -4.5258485 -390.38448 0 1301100 -390.3845 -390.3845 -0.49518074 -5.1401249 0.46138848 3.1931942 -390.3845 0 1301200 -390.3845 -390.3845 2.4801313 -1.3504329 3.7235311 5.0672958 -390.3845 0 1301300 -390.3845 -390.3845 0.081009652 0.72385595 -0.048319023 -0.43250797 -390.3845 0 1301400 -390.3845 -390.3845 0.0099704231 0.035613646 -0.0046599586 -0.0010424179 -390.3845 0 1301499 -390.3845 -390.3845 -0.015354929 -0.0042395988 -0.0092089746 -0.032616213 -390.3845 0 Loop time of 0.557822 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38049489 -390.384498664 -390.384498664 Force two-norm initial, final = 0.553747 4.25711e-05 Force max component initial, final = 0.501105 3.93237e-05 Final line search alpha, max atom move = 1 3.93237e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39928 | 0.39928 | 0.39928 | 0.0 | 71.58 Neigh | 0.08147 | 0.08147 | 0.08147 | 0.0 | 14.61 Comm | 0.022138 | 0.022138 | 0.022138 | 0.0 | 3.97 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.13 Other | | 0.0541 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 233 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301499 -390.3557 -390.3557 226.61106 123.22647 95.9091 460.69761 -390.3557 0 1301500 -390.35579 -390.35579 -181.68379 -248.01841 -247.70685 -49.32613 -390.35579 0 1301600 -390.35979 -390.35979 -11.444367 4.9559091 -12.379752 -26.909256 -390.35979 0 1301700 -390.35991 -390.35991 -16.709785 -23.172487 2.5776549 -29.534523 -390.35991 0 1301800 -390.35995 -390.35995 2.3942613 -1.1473524 3.2445196 5.0856167 -390.35995 0 1301900 -390.35996 -390.35996 1.6357551 1.1280625 3.7770273 0.0021754018 -390.35996 0 1302000 -390.35996 -390.35996 -0.48105329 -0.221051 -0.59034587 -0.631763 -390.35996 0 1302100 -390.35996 -390.35996 -0.038429793 -0.049795353 -0.013408589 -0.052085437 -390.35996 0 1302200 -390.35996 -390.35996 0.15659211 -0.38393276 0.048630018 0.80507908 -390.35996 0 1302300 -390.35996 -390.35996 0.003572256 -0.0052419211 0.017324461 -0.0013657718 -390.35996 0 1302400 -390.35996 -390.35996 -0.0010957529 0.0068741796 -0.011202327 0.0010408888 -390.35996 0 1302500 -390.35996 -390.35996 -0.013171911 4.3862612e-05 -0.063342921 0.023783325 -390.35996 0 1302600 -390.35996 -390.35996 0.0015489627 0.0031726794 0.0034601879 -0.0019859791 -390.35996 0 1302673 -390.35996 -390.35996 0.00046822763 0.002623334 -0.00096491149 -0.00025373965 -390.35996 0 Loop time of 0.921117 on 1 procs for 1174 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355704204 -390.359957248 -390.359957248 Force two-norm initial, final = 0.620553 3.80708e-06 Force max component initial, final = 0.555687 3.16561e-06 Final line search alpha, max atom move = 1 3.16561e-06 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68944 | 0.68944 | 0.68944 | 0.0 | 74.85 Neigh | 0.099247 | 0.099247 | 0.099247 | 0.0 | 10.77 Comm | 0.034851 | 0.034851 | 0.034851 | 0.0 | 3.78 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.03 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.13 Other | | 0.09609 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 260 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302673 -390.33647 -390.33647 193.4614 89.297152 86.044261 405.04278 -390.33647 0 1302700 -390.33926 -390.33926 -90.973612 -183.81778 -76.268208 -12.834851 -390.33926 0 1302800 -390.33968 -390.33968 -5.7787676 16.437181 -13.345224 -20.42826 -390.33968 0 1302900 -390.3397 -390.3397 2.868711 6.1639317 2.217166 0.22503526 -390.3397 0 1303000 -390.33972 -390.33972 1.9014389 0.32137541 2.2161635 3.1667779 -390.33972 0 1303100 -390.33973 -390.33973 0.57645867 2.1801127 0.24726498 -0.69800172 -390.33973 0 1303200 -390.33973 -390.33973 0.017718929 0.14839499 -0.078707506 -0.016530699 -390.33973 0 1303300 -390.33973 -390.33973 -0.38417669 -0.68700943 -0.11035931 -0.35516135 -390.33973 0 1303400 -390.33973 -390.33973 -0.21244326 -0.18269192 -0.41427987 -0.040357983 -390.33973 0 1303500 -390.33973 -390.33973 -0.072072298 -0.097624869 -0.020428479 -0.098163547 -390.33973 0 1303600 -390.33973 -390.33973 -0.017734083 -0.02561147 -0.005745915 -0.021844864 -390.33973 0 1303605 -390.33973 -390.33973 0.011456708 0.020472271 0.0038354332 0.010062421 -390.33973 0 Loop time of 0.754077 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336470717 -390.339728657 -390.339728657 Force two-norm initial, final = 0.540923 2.8063e-05 Force max component initial, final = 0.488753 2.47134e-05 Final line search alpha, max atom move = 1 2.47134e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54998 | 0.54998 | 0.54998 | 0.0 | 72.93 Neigh | 0.097051 | 0.097051 | 0.097051 | 0.0 | 12.87 Comm | 0.029616 | 0.029616 | 0.029616 | 0.0 | 3.93 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.13 Other | | 0.07626 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 258 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303605 -390.31908 -390.31908 159.84912 40.517988 72.215987 366.81338 -390.31908 0 1303700 -390.32143 -390.32143 -42.508519 -174.77069 -41.12952 88.374657 -390.32143 0 1303800 -390.32156 -390.32156 9.8164763 14.961167 9.2007666 5.2874955 -390.32156 0 1303900 -390.32157 -390.32157 -0.636448 -0.69569849 -0.66483122 -0.54881427 -390.32157 0 1304000 -390.32157 -390.32157 -1.7657057 -2.4965808 -1.6509449 -1.1495914 -390.32157 0 1304100 -390.32157 -390.32157 1.6542605 1.3828242 1.651772 1.9281854 -390.32157 0 1304200 -390.32157 -390.32157 -0.79879693 -1.1831858 -0.74066159 -0.4725434 -390.32157 0 1304300 -390.32157 -390.32157 0.051870706 -0.14364945 0.19734168 0.10191988 -390.32157 0 1304400 -390.32157 -390.32157 -0.081554365 -0.10744943 0.1341777 -0.27139136 -390.32157 0 1304500 -390.32157 -390.32157 0.0108814 -0.003362865 0.056088454 -0.020081388 -390.32157 0 1304600 -390.32157 -390.32157 -0.020693221 -0.049899027 -0.020923903 0.0087432674 -390.32157 0 1304700 -390.32157 -390.32157 0.016965358 -0.019425107 0.03147863 0.038842551 -390.32157 0 1304756 -390.32157 -390.32157 0.017824903 0.01313223 0.020879228 0.019463251 -390.32157 0 Loop time of 0.89221 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319078995 -390.321571689 -390.321571689 Force two-norm initial, final = 0.480914 3.79797e-05 Force max component initial, final = 0.442788 2.52104e-05 Final line search alpha, max atom move = 1 2.52104e-05 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66871 | 0.66871 | 0.66871 | 0.0 | 74.95 Neigh | 0.095842 | 0.095842 | 0.095842 | 0.0 | 10.74 Comm | 0.033869 | 0.033869 | 0.033869 | 0.0 | 3.80 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.14 Other | | 0.09231 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 260 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304756 -390.32735 -390.32735 5.0779017 4.7064023 44.577698 -34.050395 -390.32735 0 1304800 -390.32739 -390.32739 -0.90756548 -1.7519932 0.10871973 -1.0794229 -390.32739 0 1304900 -390.32739 -390.32739 1.2673673 1.3460055 0.36148706 2.0946092 -390.32739 0 1305000 -390.32739 -390.32739 -0.22137847 -0.35730098 -0.058269535 -0.24856489 -390.32739 0 1305100 -390.32739 -390.32739 0.038391695 0.074735453 0.0048954519 0.035544179 -390.32739 0 1305200 -390.32739 -390.32739 -0.0013510192 -0.00012566715 0.0051889077 -0.009116298 -390.32739 0 1305300 -390.32739 -390.32739 0.00384223 0.0081130143 0.0015684122 0.0018452634 -390.32739 0 1305400 -390.32739 -390.32739 0.0068355848 0.0048939275 0.0040076357 0.011605191 -390.32739 0 1305500 -390.32739 -390.32739 1.5948512e-05 -0.00060854135 -0.000720976 0.0013773629 -390.32739 0 1305600 -390.32739 -390.32739 3.7449811e-06 -8.0677761e-06 7.3130179e-06 1.1989702e-05 -390.32739 0 1305644 -390.32739 -390.32739 -4.3968492e-06 3.8055546e-05 -1.949317e-05 -3.1752923e-05 -390.32739 0 Loop time of 0.617596 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.327347102 -390.327391979 -390.327391979 Force two-norm initial, final = 0.070729 9.16925e-08 Force max component initial, final = 0.0538264 4.59513e-08 Final line search alpha, max atom move = 1 4.59513e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5145 | 0.5145 | 0.5145 | 0.0 | 83.31 Neigh | 0.010495 | 0.010495 | 0.010495 | 0.0 | 1.70 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 3.46 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.15 Other | | 0.07014 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305644 -390.30944 -390.30944 120.03596 42.371927 18.110404 299.62555 -390.30944 0 1305700 -390.31102 -390.31102 5.1567232 -24.311465 7.0233747 32.75826 -390.31102 0 1305800 -390.31109 -390.31109 4.2981466 1.7851405 5.6702762 5.439023 -390.31109 0 1305900 -390.3111 -390.3111 -0.80481155 -1.3667353 -0.76261353 -0.28508585 -390.3111 0 1306000 -390.3111 -390.3111 49.468896 58.083838 49.987149 40.3357 -390.3111 0 1306100 -390.31111 -390.31111 -0.019367179 -0.057889508 -0.020305009 0.02009298 -390.31111 0 1306200 -390.31111 -390.31111 -0.24528541 -0.35338142 -0.1493846 -0.2330902 -390.31111 0 1306300 -390.31111 -390.31111 -0.027369046 -0.02293567 -0.058971843 -0.00019962463 -390.31111 0 1306400 -390.31111 -390.31111 0.0090165625 -0.042509748 -0.025855424 0.095414859 -390.31111 0 1306493 -390.31111 -390.31111 0.0063858111 0.0045436547 0.010869449 0.0037443301 -390.31111 0 Loop time of 0.669637 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309435927 -390.31110919 -390.31110919 Force two-norm initial, final = 0.388917 1.49462e-05 Force max component initial, final = 0.361787 1.31281e-05 Final line search alpha, max atom move = 1 1.31281e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.495 | 0.495 | 0.495 | 0.0 | 73.92 Neigh | 0.079346 | 0.079346 | 0.079346 | 0.0 | 11.85 Comm | 0.025807 | 0.025807 | 0.025807 | 0.0 | 3.85 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.14 Other | | 0.0684 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 218 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306493 -390.29504 -390.29504 121.5148 61.801575 23.325822 279.41699 -390.29504 0 1306500 -390.29541 -390.29541 -4.0261174 511.942 -82.851346 -441.169 -390.29541 0 1306600 -390.29635 -390.29635 5.7070648 6.6604153 5.9863299 4.4744492 -390.29635 0 1306700 -390.29638 -390.29638 14.96874 16.349762 18.364188 10.192271 -390.29638 0 1306800 -390.2964 -390.2964 -0.3150282 -0.47477651 -0.29688054 -0.17342756 -390.2964 0 1306900 -390.2964 -390.2964 0.28827293 -0.0022425401 -0.15190089 1.0189622 -390.2964 0 1307000 -390.2964 -390.2964 -0.081716056 0.1654551 -0.15951813 -0.25108514 -390.2964 0 1307100 -390.2964 -390.2964 0.063206902 0.040345152 -0.019876578 0.16915213 -390.2964 0 1307200 -390.2964 -390.2964 0.0031996025 -0.0098163998 0.010484252 0.0089309553 -390.2964 0 1307300 -390.2964 -390.2964 -0.00054573717 -0.0003013689 -0.0003721133 -0.0009637293 -390.2964 0 1307400 -390.2964 -390.2964 -0.00020758131 -9.9116652e-05 -0.00026355575 -0.00026007154 -390.2964 0 1307500 -390.2964 -390.2964 -8.3760578e-06 6.3641759e-07 -2.2084837e-05 -3.6797535e-06 -390.2964 0 1307600 -390.2964 -390.2964 -1.7677313e-07 -8.2460575e-07 -2.1826981e-07 5.1255617e-07 -390.2964 0 1307690 -390.2964 -390.2964 3.7158258e-09 4.6297207e-09 2.8398531e-09 3.6779035e-09 -390.2964 0 Loop time of 0.902623 on 1 procs for 1197 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295038956 -390.296395416 -390.296395416 Force two-norm initial, final = 0.366283 1.00613e-11 Force max component initial, final = 0.337453 5.59255e-12 Final line search alpha, max atom move = 1 5.59255e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69665 | 0.69665 | 0.69665 | 0.0 | 77.18 Neigh | 0.075506 | 0.075506 | 0.075506 | 0.0 | 8.37 Comm | 0.03344 | 0.03344 | 0.03344 | 0.0 | 3.70 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.03 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.14 Other | | 0.09553 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 208 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307690 -390.28292 -390.28292 112.50689 83.775742 22.961393 230.78353 -390.28292 0 1307700 -390.2836 -390.2836 59.361697 71.094844 30.542476 76.447773 -390.2836 0 1307800 -390.28385 -390.28385 -14.513237 -17.058174 -14.470241 -12.011297 -390.28385 0 1307900 -390.28387 -390.28387 -1.878202 0.058826175 -2.4762794 -3.2171528 -390.28387 0 1308000 -390.28387 -390.28387 2.8200964 6.7881531 1.9371308 -0.26499453 -390.28387 0 1308100 -390.28387 -390.28387 2.2431928 4.0930745 2.4490289 0.18747512 -390.28387 0 1308200 -390.28387 -390.28387 0.20126584 0.1208659 0.10903985 0.37389176 -390.28387 0 1308300 -390.28387 -390.28387 -0.018059815 -0.02956103 -0.0068227874 -0.017795627 -390.28387 0 1308400 -390.28387 -390.28387 -0.01545639 -0.02695094 -0.01083931 -0.0085789222 -390.28387 0 1308500 -390.28387 -390.28387 -0.00083138979 -0.0041394086 0.0019489464 -0.00030370715 -390.28387 0 1308600 -390.28387 -390.28387 -0.00030830676 -0.00097370858 0.00071406068 -0.00066527239 -390.28387 0 1308700 -390.28387 -390.28387 -7.6042704e-05 -0.00038362269 0.00021704739 -6.1552812e-05 -390.28387 0 1308738 -390.28387 -390.28387 -8.3985423e-05 -0.00015619028 0.00012666996 -0.00022243595 -390.28387 0 Loop time of 0.782179 on 1 procs for 1048 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282919525 -390.283873847 -390.283873847 Force two-norm initial, final = 0.313388 5.53014e-07 Force max component initial, final = 0.278782 2.68695e-07 Final line search alpha, max atom move = 1 2.68695e-07 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6133 | 0.6133 | 0.6133 | 0.0 | 78.41 Neigh | 0.055022 | 0.055022 | 0.055022 | 0.0 | 7.03 Comm | 0.028266 | 0.028266 | 0.028266 | 0.0 | 3.61 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.04 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.14 Other | | 0.08419 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308738 -390.27346 -390.27346 116.758 119.64899 31.278632 199.34638 -390.27346 0 1308800 -390.27407 -390.27407 15.34963 24.449516 11.51658 10.082793 -390.27407 0 1308900 -390.27409 -390.27409 -1.1592419 10.582392 -4.8146704 -9.2454468 -390.27409 0 1309000 -390.2741 -390.2741 -5.1406807 -4.4375022 -5.6427888 -5.341751 -390.2741 0 1309100 -390.2741 -390.2741 0.13008837 0.0089365227 0.18305989 0.19826869 -390.2741 0 1309200 -390.2741 -390.2741 -0.27051232 -0.19804168 -0.8331623 0.21966703 -390.2741 0 1309300 -390.2741 -390.2741 0.025981201 0.0026573087 -0.011538821 0.086825114 -390.2741 0 1309400 -390.2741 -390.2741 -0.00039942382 -0.045790093 0.050472396 -0.0058805748 -390.2741 0 1309500 -390.2741 -390.2741 0.0067916792 0.010696754 0.010282044 -0.00060376049 -390.2741 0 1309600 -390.2741 -390.2741 0.0030098132 0.00082266175 0.0047601152 0.0034466626 -390.2741 0 1309700 -390.2741 -390.2741 0.00020776991 0.00081286076 -2.5225187e-05 -0.00016432583 -390.2741 0 1309800 -390.2741 -390.2741 0.0027604528 0.003454937 0.0030144242 0.0018119972 -390.2741 0 1309893 -390.2741 -390.2741 -2.7655538e-05 -4.6582045e-05 -2.5595509e-05 -1.0789059e-05 -390.2741 0 Loop time of 0.861077 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273461404 -390.27410116 -390.27410116 Force two-norm initial, final = 0.294743 6.66731e-08 Force max component initial, final = 0.240855 5.62875e-08 Final line search alpha, max atom move = 1 5.62875e-08 Iterations, force evaluations = 1155 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68591 | 0.68591 | 0.68591 | 0.0 | 79.66 Neigh | 0.0481 | 0.0481 | 0.0481 | 0.0 | 5.59 Comm | 0.031055 | 0.031055 | 0.031055 | 0.0 | 3.61 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.15 Other | | 0.0945 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309893 -390.26774 -390.26774 90.261165 141.61711 -12.481155 141.64754 -390.26774 0 1309900 -390.26793 -390.26793 98.76422 -34.216821 389.44366 -58.934185 -390.26793 0 1310000 -390.26807 -390.26807 -6.8416457 -5.5775486 -10.382564 -4.5648241 -390.26807 0 1310100 -390.26807 -390.26807 -5.244241 -11.064342 2.7981378 -7.4665184 -390.26807 0 1310200 -390.26807 -390.26807 0.85972161 1.2796137 -0.34950814 1.6490593 -390.26807 0 1310300 -390.26807 -390.26807 -0.023108067 -0.037146194 -0.0049062007 -0.027271806 -390.26807 0 1310400 -390.26807 -390.26807 -0.018922563 -0.02484964 -0.014894878 -0.017023171 -390.26807 0 1310500 -390.26807 -390.26807 0.021805366 0.024405995 -0.0065615412 0.047571646 -390.26807 0 1310600 -390.26807 -390.26807 -0.0038103449 -0.003528521 -0.0033801512 -0.0045223624 -390.26807 0 1310700 -390.26807 -390.26807 0.00037122074 0.00091550704 -0.00096802099 0.0011661762 -390.26807 0 1310800 -390.26807 -390.26807 0.00031689974 -0.00011862323 0.00061354389 0.00045577855 -390.26807 0 1310900 -390.26807 -390.26807 -0.00014599152 -6.4779867e-05 -0.00028253396 -9.0660744e-05 -390.26807 0 1311000 -390.26807 -390.26807 4.2619688e-07 -7.1641769e-07 -4.6815956e-07 2.4631679e-06 -390.26807 0 1311100 -390.26807 -390.26807 -6.586362e-08 4.0427668e-07 -2.0489458e-07 -3.9697295e-07 -390.26807 0 1311200 -390.26807 -390.26807 2.725483e-08 3.0692801e-08 2.6785593e-08 2.4286096e-08 -390.26807 0 1311248 -390.26807 -390.26807 1.2009737e-08 1.5685629e-08 -4.4502221e-09 2.4793806e-08 -390.26807 0 Loop time of 0.970719 on 1 procs for 1355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267741214 -390.268074623 -390.268074623 Force two-norm initial, final = 0.249067 3.61777e-11 Force max component initial, final = 0.171172 2.99626e-11 Final line search alpha, max atom move = 1 2.99626e-11 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79814 | 0.79814 | 0.79814 | 0.0 | 82.22 Neigh | 0.026177 | 0.026177 | 0.026177 | 0.0 | 2.70 Comm | 0.034221 | 0.034221 | 0.034221 | 0.0 | 3.53 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.03 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.14 Other | | 0.1105 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311248 -390.26664 -390.26664 42.003653 78.549474 -22.931512 70.392997 -390.26664 0 1311300 -390.26672 -390.26672 2.3017703 5.7172688 -5.3637481 6.5517901 -390.26672 0 1311400 -390.26673 -390.26673 1.2057124 -0.061417769 3.9519445 -0.2733894 -390.26673 0 1311500 -390.26673 -390.26673 2.2572313 2.4171255 2.3404668 2.0141018 -390.26673 0 1311600 -390.26673 -390.26673 0.29975891 0.38901693 -0.43641805 0.94667785 -390.26673 0 1311700 -390.26673 -390.26673 -0.17168275 -0.30076261 0.044035093 -0.25832072 -390.26673 0 1311789 -390.26673 -390.26673 0.073277213 0.075434836 0.084124966 0.060271838 -390.26673 0 Loop time of 0.382779 on 1 procs for 541 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266644603 -390.266731069 -390.266731069 Force two-norm initial, final = 0.133524 0.000187204 Force max component initial, final = 0.094933 0.000101682 Final line search alpha, max atom move = 1 0.000101682 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30493 | 0.30493 | 0.30493 | 0.0 | 79.66 Neigh | 0.021582 | 0.021582 | 0.021582 | 0.0 | 5.64 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 3.66 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.14 Other | | 0.04161 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311789 -390.26657 -390.26657 0.53198454 6.6428116 -9.9531019 4.906244 -390.26657 0 1311800 -390.26657 -390.26657 1.0439435 3.4873565 -3.7397174 3.3841916 -390.26657 0 1311900 -390.26657 -390.26657 -0.010779634 0.021951616 -0.058191173 0.0039006563 -390.26657 0 1311974 -390.26657 -390.26657 -0.0055680274 0.0037127095 0.0039059074 -0.024322699 -390.26657 0 Loop time of 0.149195 on 1 procs for 185 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266574341 -390.266574781 -390.266574781 Force two-norm initial, final = 0.0158011 4.06905e-05 Force max component initial, final = 0.0120297 2.93974e-05 Final line search alpha, max atom move = 1 2.93974e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12603 | 0.12603 | 0.12603 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050144 | 0.0050144 | 0.0050144 | 0.0 | 3.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.16 Other | | 0.01788 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311974 -390.26725 -390.26725 -19.442697 -23.209581 4.6741751 -39.792685 -390.26725 0 1312000 -390.26728 -390.26728 6.0233309 1.7019631 14.135501 2.2325287 -390.26728 0 1312100 -390.26729 -390.26729 0.26448205 -0.47860026 1.6898791 -0.41783268 -390.26729 0 1312200 -390.26729 -390.26729 -3.5407846 -3.9341509 -3.3740997 -3.314103 -390.26729 0 1312300 -390.26729 -390.26729 0.13278468 0.16412861 -0.041104835 0.27533027 -390.26729 0 1312400 -390.26729 -390.26729 -0.10440935 -0.0565622 -0.070706774 -0.18595908 -390.26729 0 1312448 -390.26729 -390.26729 0.012049137 0.0061742508 0.023386258 0.0065869018 -390.26729 0 Loop time of 0.347532 on 1 procs for 474 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267253823 -390.26729038 -390.26729038 Force two-norm initial, final = 0.0586219 3.45819e-05 Force max component initial, final = 0.0480951 2.82641e-05 Final line search alpha, max atom move = 1 2.82641e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2888 | 0.2888 | 0.2888 | 0.0 | 83.10 Neigh | 0.0071156 | 0.0071156 | 0.0071156 | 0.0 | 2.05 Comm | 0.011879 | 0.011879 | 0.011879 | 0.0 | 3.42 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.15 Other | | 0.03913 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312448 -390.27204 -390.27204 -83.019748 -135.13624 0.080102881 -114.00311 -390.27204 0 1312500 -390.27228 -390.27228 1.1374346 6.8110838 -3.9347877 0.53600787 -390.27228 0 1312600 -390.27229 -390.27229 -5.1546206 -1.610677 -9.8567595 -3.9964254 -390.27229 0 1312700 -390.27229 -390.27229 2.8660184 5.0044328 0.96887363 2.6247487 -390.27229 0 1312800 -390.27229 -390.27229 0.014050995 0.029731509 -0.022544193 0.034965668 -390.27229 0 1312900 -390.27229 -390.27229 0.035414475 0.058405093 0.057406286 -0.0095679537 -390.27229 0 1313000 -390.27229 -390.27229 0.0024115431 0.0085901204 0.0024646316 -0.0038201228 -390.27229 0 1313100 -390.27229 -390.27229 0.0091946722 0.0032579108 0.011333042 0.012993064 -390.27229 0 1313200 -390.27229 -390.27229 0.012920404 0.0058684835 0.0078743293 0.025018399 -390.27229 0 1313300 -390.27229 -390.27229 0.0019591726 0.0023738503 0.003057097 0.00044657056 -390.27229 0 1313349 -390.27229 -390.27229 -0.0024276367 -0.0018602806 -0.0029643745 -0.0024582549 -390.27229 0 Loop time of 0.637587 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27204148 -390.27229407 -390.27229407 Force two-norm initial, final = 0.218719 6.21679e-06 Force max component initial, final = 0.163325 3.58211e-06 Final line search alpha, max atom move = 1 3.58211e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53799 | 0.53799 | 0.53799 | 0.0 | 84.38 Neigh | 0.0050824 | 0.0050824 | 0.0050824 | 0.0 | 0.80 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 3.36 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.15 Other | | 0.0719 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313349 -390.28094 -390.28094 -114.15997 -112.13021 -50.673991 -179.67571 -390.28094 0 1313400 -390.28147 -390.28147 16.851111 -0.2211576 36.116168 14.658322 -390.28147 0 1313500 -390.28149 -390.28149 -0.23810981 5.6090948 -3.6687438 -2.6546804 -390.28149 0 1313600 -390.2815 -390.2815 1.2867408 -8.9682908 7.2072679 5.6212453 -390.2815 0 1313700 -390.2815 -390.2815 -1.0804382 -2.1716607 -0.60853108 -0.46112278 -390.2815 0 1313800 -390.2815 -390.2815 0.03197135 0.035072555 0.0033212516 0.057520244 -390.2815 0 1313900 -390.2815 -390.2815 0.75862971 0.45655993 0.81996517 0.99936402 -390.2815 0 1314000 -390.2815 -390.2815 0.066845622 -0.0021713488 0.13279292 0.069915294 -390.2815 0 1314100 -390.2815 -390.2815 0.0086039232 0.019528306 0.003139537 0.0031439269 -390.2815 0 1314200 -390.2815 -390.2815 0.00056098261 0.0027765667 -0.0013591098 0.00026549091 -390.2815 0 1314300 -390.2815 -390.2815 0.0024944151 0.0027146064 0.0036619876 0.0011066512 -390.2815 0 1314400 -390.2815 -390.2815 -2.9837333e-05 0.00014794918 7.0848757e-06 -0.00024454606 -390.2815 0 1314500 -390.2815 -390.2815 2.1795794e-06 -1.8360279e-06 4.9843131e-06 3.3904529e-06 -390.2815 0 1314600 -390.2815 -390.2815 3.4585012e-07 4.0629523e-07 3.1654555e-07 3.1470958e-07 -390.2815 0 1314677 -390.2815 -390.2815 7.5494416e-09 -1.312933e-08 2.2562624e-08 1.3215031e-08 -390.2815 0 Loop time of 0.974964 on 1 procs for 1328 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280941209 -390.281504966 -390.281504966 Force two-norm initial, final = 0.27322 5.00584e-11 Force max component initial, final = 0.217133 2.72609e-11 Final line search alpha, max atom move = 1 2.72609e-11 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79988 | 0.79988 | 0.79988 | 0.0 | 82.04 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 3.25 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 3.55 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.03 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.14 Other | | 0.1071 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 87 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314677 -390.29294 -390.29294 -106.17756 -73.839777 -43.541136 -201.15177 -390.29294 0 1314700 -390.29368 -390.29368 9.09132 16.391905 24.15338 -13.271325 -390.29368 0 1314800 -390.29376 -390.29376 -12.226459 3.6044508 -15.288661 -24.995167 -390.29376 0 1314900 -390.29377 -390.29377 -3.1045946 -3.5732695 -3.2612616 -2.4792525 -390.29377 0 1315000 -390.29378 -390.29378 -0.1025313 -0.31674114 -0.029628248 0.038775486 -390.29378 0 1315100 -390.29378 -390.29378 -0.17934643 -0.24530397 -0.17319399 -0.11954133 -390.29378 0 1315200 -390.29378 -390.29378 -0.088724959 -0.43414207 0.13222742 0.035739768 -390.29378 0 1315300 -390.29378 -390.29378 -0.0041133382 -0.0037634453 -0.003865006 -0.0047115632 -390.29378 0 1315400 -390.29378 -390.29378 -0.00038713234 -0.00099384178 0.00066067659 -0.00082823183 -390.29378 0 1315500 -390.29378 -390.29378 6.7084091e-06 -3.5961697e-05 1.6883492e-05 3.9203432e-05 -390.29378 0 1315600 -390.29378 -390.29378 4.3060648e-05 4.0287706e-05 4.2812774e-05 4.6081463e-05 -390.29378 0 1315700 -390.29378 -390.29378 8.9219546e-07 7.6115473e-07 1.2503073e-06 6.6512435e-07 -390.29378 0 1315800 -390.29378 -390.29378 -3.1192736e-08 2.8981596e-08 -1.888097e-08 -1.0367883e-07 -390.29378 0 1315900 -390.29378 -390.29378 -1.3576248e-08 -2.167886e-08 -1.8991553e-08 -5.8330088e-11 -390.29378 0 1315919 -390.29378 -390.29378 4.1773749e-09 2.8474575e-09 5.2381396e-09 4.4465276e-09 -390.29378 0 Loop time of 0.890156 on 1 procs for 1242 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.29293776 -390.293776063 -390.293776063 Force two-norm initial, final = 0.278242 1.01876e-11 Force max component initial, final = 0.243044 6.3277e-12 Final line search alpha, max atom move = 1 6.3277e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7249 | 0.7249 | 0.7249 | 0.0 | 81.43 Neigh | 0.035969 | 0.035969 | 0.035969 | 0.0 | 4.04 Comm | 0.031029 | 0.031029 | 0.031029 | 0.0 | 3.49 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.03 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.15 Other | | 0.09663 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315919 -390.3074 -390.3074 -102.45075 -45.870019 -39.454024 -222.0282 -390.3074 0 1316000 -390.30852 -390.30852 7.3718174 33.214565 -6.0318094 -5.0673031 -390.30852 0 1316100 -390.30855 -390.30855 -10.108511 -1.3997542 -15.451098 -13.47468 -390.30855 0 1316200 -390.30856 -390.30856 -9.2423617 0.15215318 -14.323204 -13.556034 -390.30856 0 1316300 -390.30857 -390.30857 0.14579311 0.2093632 0.13652181 0.091494315 -390.30857 0 1316400 -390.30857 -390.30857 0.37313349 0.19075243 0.68258319 0.24606485 -390.30857 0 1316500 -390.30857 -390.30857 -0.02677304 -0.041390616 -0.053806543 0.01487804 -390.30857 0 1316600 -390.30857 -390.30857 0.055472129 0.16838692 0.036428205 -0.038398738 -390.30857 0 1316656 -390.30857 -390.30857 0.0081488702 0.026266588 -0.017837774 0.016017797 -390.30857 0 Loop time of 0.54397 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307396634 -390.308570737 -390.308570737 Force two-norm initial, final = 0.295748 6.37728e-05 Force max component initial, final = 0.268217 3.17232e-05 Final line search alpha, max atom move = 1 3.17232e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42697 | 0.42697 | 0.42697 | 0.0 | 78.49 Neigh | 0.039469 | 0.039469 | 0.039469 | 0.0 | 7.26 Comm | 0.019576 | 0.019576 | 0.019576 | 0.0 | 3.60 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.14 Other | | 0.05706 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316656 -390.32394 -390.32394 -101.59338 -26.942507 -37.024196 -240.81345 -390.32394 0 1316700 -390.32522 -390.32522 7.2858722 24.073031 -0.18254112 -2.0328734 -390.32522 0 1316800 -390.32531 -390.32531 4.6262809 2.4687047 -2.3147304 13.724868 -390.32531 0 1316900 -390.32533 -390.32533 -2.5300309 1.600644 -4.8079215 -4.3828153 -390.32533 0 1317000 -390.32533 -390.32533 1.5057833 1.8085704 1.4452427 1.2635367 -390.32533 0 1317100 -390.32533 -390.32533 1.6980563 1.8794516 1.0817624 2.1329549 -390.32533 0 1317200 -390.32533 -390.32533 -0.079858898 -0.18859687 -0.30247108 0.25149126 -390.32533 0 1317300 -390.32533 -390.32533 -0.0016434492 0.025650283 -0.021879269 -0.0087013615 -390.32533 0 1317400 -390.32533 -390.32533 0.00056498892 0.0017119812 -0.00062622219 0.00060920778 -390.32533 0 1317500 -390.32533 -390.32533 0.0071080763 0.0091018755 0.012280804 -5.845075e-05 -390.32533 0 1317600 -390.32533 -390.32533 0.00096933604 0.00046363319 0.0012685947 0.0011757802 -390.32533 0 1317700 -390.32533 -390.32533 0.00087599676 0.00071670541 0.00067803986 0.001233245 -390.32533 0 1317800 -390.32533 -390.32533 -1.4117105e-05 -1.3628967e-05 -1.7371398e-05 -1.135095e-05 -390.32533 0 1317806 -390.32533 -390.32533 -1.2646389e-05 -0.00016337489 -2.8335875e-05 0.00015377159 -390.32533 0 Loop time of 0.876478 on 1 procs for 1150 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.323942504 -390.325327939 -390.325327939 Force two-norm initial, final = 0.316879 2.75463e-07 Force max component initial, final = 0.290841 1.97269e-07 Final line search alpha, max atom move = 1 1.97269e-07 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70008 | 0.70008 | 0.70008 | 0.0 | 79.87 Neigh | 0.048508 | 0.048508 | 0.048508 | 0.0 | 5.53 Comm | 0.031222 | 0.031222 | 0.031222 | 0.0 | 3.56 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.03 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.14 Other | | 0.09519 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 136 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317806 -390.34178 -390.34178 -111.24529 -13.624831 -56.865814 -263.24521 -390.34178 0 1317900 -390.34367 -390.34367 -2.6300195 4.0674344 -7.4038097 -4.5536832 -390.34367 0 1318000 -390.3437 -390.3437 -10.737544 -7.5891661 -11.250022 -13.373443 -390.3437 0 1318100 -390.3437 -390.3437 0.74591575 0.85014077 0.77253304 0.61507345 -390.3437 0 1318200 -390.3437 -390.3437 -2.5382847 -2.4716194 -3.0109704 -2.1322642 -390.3437 0 1318300 -390.3437 -390.3437 -0.035915757 -0.067769364 -0.035751346 -0.0042265595 -390.3437 0 1318400 -390.3437 -390.3437 -0.11774422 -0.036051729 -0.049381552 -0.26779939 -390.3437 0 1318500 -390.3437 -390.3437 -0.0027438462 -0.00030670923 -0.0095196367 0.0015948074 -390.3437 0 1318600 -390.3437 -390.3437 0.0063252782 0.019075548 -0.00046184129 0.00036212801 -390.3437 0 1318700 -390.3437 -390.3437 0.0018960209 0.0055087306 -0.0018462556 0.0020255876 -390.3437 0 1318800 -390.3437 -390.3437 0.00046721432 -4.8380431e-05 0.0025332321 -0.0010832087 -390.3437 0 1318900 -390.3437 -390.3437 -0.00071347474 -0.0012633609 -0.00077918835 -9.7875025e-05 -390.3437 0 1319000 -390.3437 -390.3437 -4.4759566e-06 -2.2758772e-05 4.5782145e-07 8.8730811e-06 -390.3437 0 1319100 -390.3437 -390.3437 -3.3630911e-06 -3.2546926e-06 -4.1065367e-06 -2.7280439e-06 -390.3437 0 1319153 -390.3437 -390.3437 2.3458807e-06 1.3968288e-05 3.3674493e-06 -1.0298095e-05 -390.3437 0 Loop time of 0.964154 on 1 procs for 1347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.341782906 -390.343700358 -390.343700358 Force two-norm initial, final = 0.34978 2.14826e-08 Force max component initial, final = 0.317871 1.68615e-08 Final line search alpha, max atom move = 1 1.68615e-08 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80103 | 0.80103 | 0.80103 | 0.0 | 83.08 Neigh | 0.019957 | 0.019957 | 0.019957 | 0.0 | 2.07 Comm | 0.033035 | 0.033035 | 0.033035 | 0.0 | 3.43 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.03 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.15 Other | | 0.1085 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 58 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319153 -390.36161 -390.36161 -204.64687 -88.077445 -111.56992 -414.29325 -390.36161 0 1319200 -390.36504 -390.36504 21.655608 19.067284 37.522119 8.3774223 -390.36504 0 1319300 -390.36528 -390.36528 12.671412 5.6125469 15.01004 17.391649 -390.36528 0 1319400 -390.36531 -390.36531 1.1942596 1.2551327 1.2838302 1.0438161 -390.36531 0 1319500 -390.36532 -390.36532 0.055498042 0.040941101 -0.011750983 0.13730401 -390.36532 0 1319600 -390.36532 -390.36532 0.57746217 0.87855247 0.7591323 0.094701753 -390.36532 0 1319700 -390.36532 -390.36532 -0.18495191 0.055815239 -0.22395627 -0.38671471 -390.36532 0 1319800 -390.36532 -390.36532 0.022954539 0.075022889 0.041525575 -0.047684846 -390.36532 0 1319900 -390.36532 -390.36532 0.051637374 -0.0047519656 0.080702232 0.078961855 -390.36532 0 1320000 -390.36532 -390.36532 -0.033929116 -0.049194976 -0.04589517 -0.0066972034 -390.36532 0 1320031 -390.36532 -390.36532 0.0024239517 0.0057242279 0.00088373517 0.00066389215 -390.36532 0 Loop time of 0.724994 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361610438 -390.365316388 -390.365316388 Force two-norm initial, final = 0.551757 7.4503e-06 Force max component initial, final = 0.50014 6.90645e-06 Final line search alpha, max atom move = 1 6.90645e-06 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55428 | 0.55428 | 0.55428 | 0.0 | 76.45 Neigh | 0.067324 | 0.067324 | 0.067324 | 0.0 | 9.29 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 3.66 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.13 Other | | 0.07569 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 164 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320031 -390.39125 -390.39125 -334.68106 -176.96643 -120.01307 -707.06369 -390.39125 0 1320100 -390.39747 -390.39747 17.305075 50.108779 7.7947106 -5.9882645 -390.39747 0 1320200 -390.39785 -390.39785 -19.979841 -13.2138 -33.316872 -13.408852 -390.39785 0 1320300 -390.39787 -390.39787 1.3603265 2.5067875 -1.6068014 3.1809934 -390.39787 0 1320400 -390.39787 -390.39787 0.019702778 -0.075166424 -0.018702478 0.15297724 -390.39787 0 1320500 -390.39787 -390.39787 -0.45816798 -0.41028384 -0.54049925 -0.42372084 -390.39787 0 1320600 -390.39787 -390.39787 -0.069766124 0.093147438 0.001809849 -0.30425566 -390.39787 0 1320700 -390.39787 -390.39787 0.051102345 0.19181319 -0.082295152 0.043789 -390.39787 0 1320800 -390.39787 -390.39787 -0.011258091 -0.014218219 -0.0077091286 -0.011846926 -390.39787 0 1320900 -390.39787 -390.39787 0.00013118344 0.001335718 0.0053877429 -0.0063299107 -390.39787 0 1320997 -390.39787 -390.39787 -0.0010993363 -0.00081726609 -0.00047454325 -0.0020061996 -390.39787 0 Loop time of 0.758798 on 1 procs for 966 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391251625 -390.397868766 -390.397868766 Force two-norm initial, final = 0.912818 2.75665e-06 Force max component initial, final = 0.853152 2.42128e-06 Final line search alpha, max atom move = 1 2.42128e-06 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58847 | 0.58847 | 0.58847 | 0.0 | 77.55 Neigh | 0.062473 | 0.062473 | 0.062473 | 0.0 | 8.23 Comm | 0.027599 | 0.027599 | 0.027599 | 0.0 | 3.64 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.13 Other | | 0.0791 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 173 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320997 -390.43262 -390.43262 -318.29004 -142.62237 -103.55171 -708.69604 -390.43262 0 1321000 -390.43351 -390.43351 440.48061 348.67214 369.6192 603.15049 -390.43351 0 1321100 -390.43917 -390.43917 53.49061 25.454464 47.582611 87.434753 -390.43917 0 1321200 -390.43932 -390.43932 0.33064471 0.086119174 1.4052161 -0.49940116 -390.43932 0 1321300 -390.43932 -390.43932 1.1460739 2.0460593 0.87323787 0.51892461 -390.43932 0 1321400 -390.43932 -390.43932 0.1780361 -0.34018701 -0.5907812 1.4650765 -390.43932 0 1321500 -390.43932 -390.43932 -0.10011861 -0.12444449 -0.062734586 -0.11317675 -390.43932 0 1321600 -390.43932 -390.43932 -0.063686585 0.03782421 -0.0936085 -0.13527546 -390.43932 0 1321700 -390.43932 -390.43932 -0.0016451986 -0.00093841561 0.08552556 -0.08952274 -390.43932 0 1321705 -390.43932 -390.43932 0.024014549 0.025081327 0.020774845 0.026187476 -390.43932 0 Loop time of 0.58203 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.432616821 -390.439324864 -390.439324864 Force two-norm initial, final = 0.904108 6.5899e-05 Force max component initial, final = 0.854601 3.15904e-05 Final line search alpha, max atom move = 1 3.15904e-05 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42626 | 0.42626 | 0.42626 | 0.0 | 73.24 Neigh | 0.075604 | 0.075604 | 0.075604 | 0.0 | 12.99 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 3.86 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.14 Other | | 0.0567 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 205 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321705 -390.47874 -390.47874 -327.37937 -162.68822 -108.5068 -710.94308 -390.47874 0 1321800 -390.48551 -390.48551 0.13380498 0.15720452 -0.32288872 0.56709914 -390.48551 0 1321900 -390.48572 -390.48572 -0.37825801 0.76067058 -0.059210294 -1.8362343 -390.48572 0 1322000 -390.48572 -390.48572 1.9031865 2.5093002 2.0865785 1.1136809 -390.48572 0 1322100 -390.48572 -390.48572 0.62761907 0.99811043 -0.092849895 0.97759667 -390.48572 0 1322200 -390.48572 -390.48572 0.028694039 0.13235861 -0.23248191 0.18620542 -390.48572 0 1322300 -390.48572 -390.48572 -0.069080143 -0.066316325 -0.04951588 -0.091408223 -390.48572 0 1322400 -390.48572 -390.48572 -0.12021855 -0.10027939 -0.15126325 -0.10911302 -390.48572 0 1322500 -390.48572 -390.48572 0.0068076777 0.0072170178 0.0082974632 0.0049085522 -390.48572 0 1322600 -390.48572 -390.48572 0.0010990254 0.0020147753 0.0015174319 -0.00023513097 -390.48572 0 1322700 -390.48572 -390.48572 0.0015846346 -0.0019730462 0.0052819699 0.00144498 -390.48572 0 1322800 -390.48572 -390.48572 0.0022356881 0.0079074463 0.0057871533 -0.0069875353 -390.48572 0 1322900 -390.48572 -390.48572 0.0027876497 0.0028840891 0.0027926375 0.0026862225 -390.48572 0 1323000 -390.48572 -390.48572 0.00014991091 0.00088527809 -0.00019572528 -0.00023982007 -390.48572 0 1323100 -390.48572 -390.48572 0.00051735762 0.00042137098 0.00020477073 0.00092593116 -390.48572 0 1323200 -390.48572 -390.48572 2.1042378e-07 1.8768317e-06 -2.8914655e-06 1.6459051e-06 -390.48572 0 1323300 -390.48572 -390.48572 -1.7036023e-07 -1.3423879e-07 7.0964365e-08 -4.4780626e-07 -390.48572 0 1323400 -390.48572 -390.48572 -8.5323857e-08 -5.1072269e-08 -1.0579139e-07 -9.9107916e-08 -390.48572 0 1323440 -390.48572 -390.48572 -1.4725557e-08 2.7356817e-09 7.7115168e-09 -5.462387e-08 -390.48572 0 Loop time of 1.29269 on 1 procs for 1735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478741868 -390.48572221 -390.48572221 Force two-norm initial, final = 0.91416 7.00266e-11 Force max component initial, final = 0.856856 6.58533e-11 Final line search alpha, max atom move = 1 6.58533e-11 Iterations, force evaluations = 1735 3470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 81.16 Neigh | 0.058257 | 0.058257 | 0.058257 | 0.0 | 4.51 Comm | 0.044525 | 0.044525 | 0.044525 | 0.0 | 3.44 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.03 Modify | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.14 Other | | 0.1386 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 158 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323440 -390.52822 -390.52822 -307.40572 -171.41809 -106.10197 -644.6971 -390.52822 0 1323500 -390.53391 -390.53391 13.862634 7.2901158 23.583614 10.714172 -390.53391 0 1323600 -390.53409 -390.53409 -1.218094 -1.2408784 0.29510974 -2.7085133 -390.53409 0 1323700 -390.5341 -390.5341 6.5616429 5.7903181 6.1695592 7.7250513 -390.5341 0 1323800 -390.5341 -390.5341 2.4744321 2.5611906 2.8356078 2.026498 -390.5341 0 1323900 -390.5341 -390.5341 0.068088656 -0.19766648 0.47356698 -0.071634534 -390.5341 0 1324000 -390.5341 -390.5341 -0.067243252 -0.0014292408 -0.096885369 -0.10341515 -390.5341 0 1324100 -390.5341 -390.5341 0.033768901 -0.014281006 0.10285986 0.012727849 -390.5341 0 1324200 -390.5341 -390.5341 0.021996747 0.022871552 0.026055065 0.017063623 -390.5341 0 1324231 -390.5341 -390.5341 -0.0015613011 -0.0035218627 0.0014270369 -0.0025890775 -390.5341 0 Loop time of 0.611486 on 1 procs for 791 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528217869 -390.534097788 -390.534097788 Force two-norm initial, final = 0.838443 1.03853e-05 Force max component initial, final = 0.776586 4.23964e-06 Final line search alpha, max atom move = 1 4.23964e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4781 | 0.4781 | 0.4781 | 0.0 | 78.19 Neigh | 0.047127 | 0.047127 | 0.047127 | 0.0 | 7.71 Comm | 0.022353 | 0.022353 | 0.022353 | 0.0 | 3.66 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.14 Other | | 0.06289 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324231 -390.57277 -390.57277 -247.44323 -144.5325 -70.183311 -527.6139 -390.57277 0 1324300 -390.57639 -390.57639 24.187912 -6.7834712 17.98269 61.364518 -390.57639 0 1324400 -390.57658 -390.57658 2.2928597 3.1780163 1.1269999 2.5735628 -390.57658 0 1324500 -390.57659 -390.57659 0.59295944 0.79417522 0.67922771 0.30547539 -390.57659 0 1324600 -390.57659 -390.57659 0.26807037 -0.0044450024 0.62521059 0.18344553 -390.57659 0 1324700 -390.57659 -390.57659 0.12641191 0.18707078 0.16807645 0.02408852 -390.57659 0 1324800 -390.57659 -390.57659 -0.2125647 -0.3128291 -0.2939396 -0.030925398 -390.57659 0 1324863 -390.57659 -390.57659 0.03649318 0.065418019 0.017059308 0.027002212 -390.57659 0 Loop time of 0.507747 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.572767971 -390.576588519 -390.576588519 Force two-norm initial, final = 0.685415 9.96903e-05 Force max component initial, final = 0.635246 7.87269e-05 Final line search alpha, max atom move = 1 7.87269e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38587 | 0.38587 | 0.38587 | 0.0 | 76.00 Neigh | 0.050931 | 0.050931 | 0.050931 | 0.0 | 10.03 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 3.71 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.13 Other | | 0.05129 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324863 -390.60413 -390.60413 -165.74488 -119.88068 -29.962958 -347.39101 -390.60413 0 1324900 -390.6057 -390.6057 30.475305 23.885252 28.599259 38.941404 -390.6057 0 1325000 -390.60586 -390.60586 -3.6750717 -2.1741934 -8.4004145 -0.45060721 -390.60586 0 1325100 -390.60587 -390.60587 1.2649973 1.9999164 1.7069506 0.08812496 -390.60587 0 1325200 -390.60587 -390.60587 0.99581217 1.1419241 1.121077 0.72443543 -390.60587 0 1325300 -390.60587 -390.60587 0.083601573 0.07435009 0.14711051 0.029344114 -390.60587 0 1325400 -390.60587 -390.60587 0.27812437 0.17708705 0.54365161 0.11363444 -390.60587 0 1325482 -390.60587 -390.60587 -0.0066364423 -0.0080518453 -0.013033488 0.0011760065 -390.60587 0 Loop time of 0.470922 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.604129512 -390.605866174 -390.605866174 Force two-norm initial, final = 0.458031 1.88242e-05 Force max component initial, final = 0.418119 1.56811e-05 Final line search alpha, max atom move = 1 1.56811e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36878 | 0.36878 | 0.36878 | 0.0 | 78.31 Neigh | 0.0361 | 0.0361 | 0.0361 | 0.0 | 7.67 Comm | 0.017014 | 0.017014 | 0.017014 | 0.0 | 3.61 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.14 Other | | 0.04826 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325482 -390.61746 -390.61746 -73.644001 -96.081687 14.247292 -139.09761 -390.61746 0 1325500 -390.61769 -390.61769 -28.051969 -27.868819 -30.837486 -25.449603 -390.61769 0 1325600 -390.61773 -390.61773 -0.19440877 -0.36656648 -0.35136371 0.13470389 -390.61773 0 1325700 -390.61773 -390.61773 0.39452829 0.43371216 0.20013552 0.5497372 -390.61773 0 1325800 -390.61773 -390.61773 1.1193508 1.2192907 1.1124977 1.026264 -390.61773 0 1325900 -390.61773 -390.61773 0.0076248518 0.010707693 0.011857367 0.00030949583 -390.61773 0 1326000 -390.61773 -390.61773 0.0020692345 -0.0012757533 0.0064822158 0.001001241 -390.61773 0 1326100 -390.61773 -390.61773 0.0022656189 -0.0024985548 0.0052437765 0.0040516349 -390.61773 0 1326200 -390.61773 -390.61773 -0.00041418159 -0.00050925997 -0.00038109962 -0.00035218517 -390.61773 0 1326300 -390.61773 -390.61773 5.5273136e-08 3.0058092e-09 8.7912415e-08 7.4901183e-08 -390.61773 0 1326371 -390.61773 -390.61773 3.5947259e-08 -4.0516162e-08 5.9453504e-08 8.8904436e-08 -390.61773 0 Loop time of 0.64179 on 1 procs for 889 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.61745598 -390.61772715 -390.61772715 Force two-norm initial, final = 0.208891 1.46296e-10 Force max component initial, final = 0.16737 1.06979e-10 Final line search alpha, max atom move = 1 1.06979e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.525 | 0.525 | 0.525 | 0.0 | 81.80 Neigh | 0.023544 | 0.023544 | 0.023544 | 0.0 | 3.67 Comm | 0.022301 | 0.022301 | 0.022301 | 0.0 | 3.47 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.14 Other | | 0.06986 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14547 Ave neighs/atom = 125.405 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326371 -390.6123 -390.6123 16.343611 -63.440701 47.872518 64.599015 -390.6123 0 1326400 -390.61236 -390.61236 -14.202304 -19.953558 -7.9389555 -14.714397 -390.61236 0 1326500 -390.61236 -390.61236 -0.47669935 -1.3815023 -0.046735781 -0.0018599793 -390.61236 0 1326600 -390.61236 -390.61236 -0.060671724 -0.05360582 -0.068062978 -0.060346372 -390.61236 0 1326700 -390.61236 -390.61236 0.0050574987 0.0066419945 -0.013002853 0.021533354 -390.61236 0 1326800 -390.61236 -390.61236 -0.0044776819 -0.025506401 -0.021973373 0.034046728 -390.61236 0 1326900 -390.61236 -390.61236 -0.0017227662 -0.0022083058 -0.0034349548 0.0004749622 -390.61236 0 1327000 -390.61236 -390.61236 -0.0022876022 -0.0016174269 -0.002604491 -0.0026408887 -390.61236 0 1327100 -390.61236 -390.61236 0.00090649928 0.0031286275 0.00027194136 -0.00068107099 -390.61236 0 1327200 -390.61236 -390.61236 1.3969393e-05 2.7876392e-05 -8.7228487e-06 2.2754636e-05 -390.61236 0 1327300 -390.61236 -390.61236 4.8235454e-07 1.6163847e-06 9.482451e-07 -1.1175662e-06 -390.61236 0 1327400 -390.61236 -390.61236 2.7339828e-08 3.4231778e-08 1.8569519e-08 2.9218186e-08 -390.61236 0 1327500 -390.61236 -390.61236 3.2165367e-09 9.4364228e-09 -4.982692e-09 5.1958792e-09 -390.61236 0 1327600 -390.61236 -390.61236 -4.5773859e-09 -9.1264781e-09 2.8885726e-09 -7.4942523e-09 -390.61236 0 1327624 -390.61236 -390.61236 -1.0011313e-09 -2.0462575e-09 -2.4043063e-09 1.4471699e-09 -390.61236 0 Loop time of 0.85485 on 1 procs for 1253 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.612295334 -390.612360455 -390.612360455 Force two-norm initial, final = 0.125682 4.35999e-12 Force max component initial, final = 0.0777207 2.89253e-12 Final line search alpha, max atom move = 1 2.89253e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72312 | 0.72312 | 0.72312 | 0.0 | 84.59 Neigh | 0.0061331 | 0.0061331 | 0.0061331 | 0.0 | 0.72 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 3.35 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.03 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.14 Other | | 0.09546 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327624 -390.59322 -390.59322 82.912836 -26.221104 63.943782 211.01583 -390.59322 0 1327700 -390.59384 -390.59384 3.1387524 -1.4646662 6.0854073 4.7955161 -390.59384 0 1327800 -390.59386 -390.59386 -1.1367078 -2.2478206 0.63468525 -1.7969881 -390.59386 0 1327900 -390.59386 -390.59386 0.1432459 0.088561292 0.15588293 0.18529347 -390.59386 0 1328000 -390.59386 -390.59386 -0.086941159 -0.15494331 0.019109557 -0.12498972 -390.59386 0 1328100 -390.59386 -390.59386 0.032006164 0.04795593 0.025797144 0.022265419 -390.59386 0 1328200 -390.59386 -390.59386 -0.0012362487 -0.0028157743 0.0066870804 -0.0075800521 -390.59386 0 1328300 -390.59386 -390.59386 -6.9534502e-05 -6.5579264e-05 -6.3900256e-05 -7.9123985e-05 -390.59386 0 1328400 -390.59386 -390.59386 1.3826282e-07 -1.0664375e-07 2.7863817e-08 4.935684e-07 -390.59386 0 1328500 -390.59386 -390.59386 1.2172361e-09 2.7008721e-09 2.4152643e-09 -1.4644281e-09 -390.59386 0 1328577 -390.59386 -390.59386 -2.1911719e-09 -3.1231621e-09 1.2966829e-09 -4.7470366e-09 -390.59386 0 Loop time of 0.65588 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.593215468 -390.593864622 -390.593864622 Force two-norm initial, final = 0.276926 7.36391e-12 Force max component initial, final = 0.253884 5.71076e-12 Final line search alpha, max atom move = 1 5.71076e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54499 | 0.54499 | 0.54499 | 0.0 | 83.09 Neigh | 0.015506 | 0.015506 | 0.015506 | 0.0 | 2.36 Comm | 0.022411 | 0.022411 | 0.022411 | 0.0 | 3.42 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.15 Other | | 0.07182 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328577 -390.56669 -390.56669 137.09319 21.689743 72.96612 316.62372 -390.56669 0 1328600 -390.56786 -390.56786 -7.462768 -68.584359 33.002995 13.19306 -390.56786 0 1328700 -390.56799 -390.56799 15.755169 18.159447 17.0073 12.098761 -390.56799 0 1328800 -390.56802 -390.56802 -1.3562312 -0.9292819 -2.0434278 -1.095984 -390.56802 0 1328900 -390.56802 -390.56802 -0.074845613 -0.027417958 -0.60034015 0.40322127 -390.56802 0 1329000 -390.56802 -390.56802 -0.055361753 -0.087990742 -0.012779279 -0.065315236 -390.56802 0 1329100 -390.56802 -390.56802 0.024926689 -0.016692511 0.015411359 0.076061219 -390.56802 0 1329200 -390.56802 -390.56802 -0.020726375 -0.014442032 -0.0088648929 -0.0388722 -390.56802 0 1329233 -390.56802 -390.56802 0.073245152 0.087189423 0.067884674 0.064661358 -390.56802 0 Loop time of 0.544195 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.56668745 -390.568015796 -390.568015796 Force two-norm initial, final = 0.40612 0.000154571 Force max component initial, final = 0.381002 0.000104948 Final line search alpha, max atom move = 1 0.000104948 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41653 | 0.41653 | 0.41653 | 0.0 | 76.54 Neigh | 0.050304 | 0.050304 | 0.050304 | 0.0 | 9.24 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 3.68 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.13 Other | | 0.05652 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329233 -390.53841 -390.53841 180.47476 82.472567 80.590393 378.36133 -390.53841 0 1329300 -390.53995 -390.53995 -22.652985 -24.444785 -25.365013 -18.149156 -390.53995 0 1329400 -390.54001 -390.54001 9.651773 11.653617 10.470796 6.830906 -390.54001 0 1329500 -390.54002 -390.54002 0.72262665 -0.14438279 0.27913815 2.0331246 -390.54002 0 1329600 -390.54002 -390.54002 -0.26219567 0.20211923 -0.87300821 -0.11569803 -390.54002 0 1329700 -390.54002 -390.54002 0.18187124 0.077432041 0.26413001 0.20405167 -390.54002 0 1329800 -390.54002 -390.54002 -0.030036135 -0.024350172 -0.02575531 -0.040002923 -390.54002 0 1329900 -390.54002 -390.54002 0.0025797903 0.0072332219 -0.0058598625 0.0063660115 -390.54002 0 1330000 -390.54002 -390.54002 -0.001347686 0.0050437888 0.0017257264 -0.010812573 -390.54002 0 1330100 -390.54002 -390.54002 1.3735498e-05 3.5104691e-05 8.57928e-05 -7.9690996e-05 -390.54002 0 1330200 -390.54002 -390.54002 0.00022655524 0.00020119898 0.00021453825 0.00026392849 -390.54002 0 1330292 -390.54002 -390.54002 4.968997e-07 -3.133726e-07 -6.4541054e-07 2.4494822e-06 -390.54002 0 Loop time of 0.78591 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538405852 -390.540019714 -390.540019714 Force two-norm initial, final = 0.491478 3.76425e-09 Force max component initial, final = 0.455387 2.94775e-09 Final line search alpha, max atom move = 1 2.94775e-09 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63296 | 0.63296 | 0.63296 | 0.0 | 80.54 Neigh | 0.040257 | 0.040257 | 0.040257 | 0.0 | 5.12 Comm | 0.027325 | 0.027325 | 0.027325 | 0.0 | 3.48 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.04 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.14 Other | | 0.08398 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330292 -390.51265 -390.51265 200.52544 143.87766 75.636109 382.06255 -390.51265 0 1330300 -390.51379 -390.51379 134.74218 117.99178 165.89744 120.33732 -390.51379 0 1330400 -390.51422 -390.51422 -16.819054 -11.546953 -18.777256 -20.132953 -390.51422 0 1330500 -390.51425 -390.51425 2.0900407 2.2085097 2.6179882 1.4436242 -390.51425 0 1330600 -390.51425 -390.51425 1.5224682 1.6523204 1.9263312 0.98875296 -390.51425 0 1330700 -390.51425 -390.51425 0.36258874 0.12595941 0.3404542 0.62135261 -390.51425 0 1330800 -390.51425 -390.51425 0.062235236 0.062164923 0.06046299 0.064077795 -390.51425 0 1330900 -390.51425 -390.51425 9.3150849e-05 0.008323732 0.0074820225 -0.015526302 -390.51425 0 1331000 -390.51425 -390.51425 0.00027015629 0.0011670372 -0.00022547348 -0.00013109486 -390.51425 0 1331100 -390.51425 -390.51425 0.0014359759 0.0016133832 0.0017144842 0.00098006028 -390.51425 0 1331200 -390.51425 -390.51425 8.7874056e-05 0.0001963748 0.00013357042 -6.6323055e-05 -390.51425 0 1331300 -390.51425 -390.51425 0.00010352599 7.0937879e-05 -6.5968724e-06 0.00024623695 -390.51425 0 1331321 -390.51425 -390.51425 -8.9713684e-06 -5.4627429e-06 -1.6854537e-05 -4.5968255e-06 -390.51425 0 Loop time of 0.770511 on 1 procs for 1029 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512649551 -390.514252735 -390.514252735 Force two-norm initial, final = 0.513685 7.01671e-08 Force max component initial, final = 0.459955 2.02998e-08 Final line search alpha, max atom move = 1 2.02998e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61476 | 0.61476 | 0.61476 | 0.0 | 79.79 Neigh | 0.045842 | 0.045842 | 0.045842 | 0.0 | 5.95 Comm | 0.027416 | 0.027416 | 0.027416 | 0.0 | 3.56 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.13 Other | | 0.08123 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331321 -390.4925 -390.4925 216.18297 216.21907 67.645973 364.68387 -390.4925 0 1331400 -390.49398 -390.49398 -2.5325455 4.5480053 -2.1465085 -9.9991332 -390.49398 0 1331500 -390.49402 -390.49402 0.43914555 0.62538267 -0.099678652 0.79173262 -390.49402 0 1331600 -390.49403 -390.49403 0.40900675 0.50607943 0.35445004 0.3664908 -390.49403 0 1331700 -390.49403 -390.49403 -0.00042348528 -0.019829547 -0.0062972562 0.024856347 -390.49403 0 1331800 -390.49403 -390.49403 0.12161679 0.059135843 0.10816795 0.19754656 -390.49403 0 1331900 -390.49403 -390.49403 0.043207485 -0.025520127 0.052696966 0.10244562 -390.49403 0 1332000 -390.49403 -390.49403 0.032892168 -0.020528551 0.029159008 0.090046046 -390.49403 0 1332100 -390.49403 -390.49403 0.066527084 0.13042112 0.049888912 0.019271221 -390.49403 0 1332196 -390.49403 -390.49403 0.00057232801 0.00035857204 0.00074514874 0.00061326323 -390.49403 0 Loop time of 0.638055 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492497996 -390.494025521 -390.494025521 Force two-norm initial, final = 0.528125 1.27937e-06 Force max component initial, final = 0.439146 8.97797e-07 Final line search alpha, max atom move = 1 8.97797e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51362 | 0.51362 | 0.51362 | 0.0 | 80.50 Neigh | 0.034045 | 0.034045 | 0.034045 | 0.0 | 5.34 Comm | 0.022365 | 0.022365 | 0.022365 | 0.0 | 3.51 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.14 Other | | 0.06701 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332196 -390.4798 -390.4798 183.65126 187.64906 50.762874 312.54184 -390.4798 0 1332200 -390.48 -390.48 426.60859 432.16956 413.17564 434.48055 -390.48 0 1332300 -390.48077 -390.48077 -15.245265 -9.985705 -28.542855 -7.2072348 -390.48077 0 1332400 -390.48082 -390.48082 -26.337323 -16.620374 -52.102921 -10.288673 -390.48082 0 1332500 -390.48084 -390.48084 0.41824239 2.6312293 -5.7456027 4.3691006 -390.48084 0 1332600 -390.48085 -390.48085 -0.26339062 -0.3592878 0.050538723 -0.48142277 -390.48085 0 1332700 -390.48085 -390.48085 0.61142353 0.72596365 0.73168942 0.37661752 -390.48085 0 1332800 -390.48085 -390.48085 -0.011347203 -0.016678162 -0.00062212245 -0.016741324 -390.48085 0 1332900 -390.48085 -390.48085 0.062642863 0.075487646 0.022270939 0.090170003 -390.48085 0 1333000 -390.48085 -390.48085 -0.014631561 0.0055832645 -0.00060068354 -0.048877264 -390.48085 0 1333100 -390.48085 -390.48085 0.0030649836 0.006794866 0.0032653187 -0.00086523392 -390.48085 0 1333110 -390.48085 -390.48085 0.0055783331 -0.0014478985 0.0083478417 0.0098350561 -390.48085 0 Loop time of 0.749911 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479797549 -390.480849916 -390.480849916 Force two-norm initial, final = 0.451085 1.57124e-05 Force max component initial, final = 0.376472 1.18469e-05 Final line search alpha, max atom move = 1 1.18469e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54618 | 0.54618 | 0.54618 | 0.0 | 72.83 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 13.37 Comm | 0.028943 | 0.028943 | 0.028943 | 0.0 | 3.86 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.12 Other | | 0.07344 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 258 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333110 -390.47168 -390.47168 138.7003 150.70552 28.513588 236.88178 -390.47168 0 1333200 -390.47223 -390.47223 8.3194575 -10.797327 77.451483 -41.695784 -390.47223 0 1333300 -390.47228 -390.47228 0.25140293 0.68067037 -2.5928442 2.6663826 -390.47228 0 1333400 -390.47229 -390.47229 2.335381 3.4195013 -0.83022934 4.4168711 -390.47229 0 1333500 -390.47229 -390.47229 2.8600887 3.5063012 0.74217019 4.3317947 -390.47229 0 1333600 -390.47229 -390.47229 1.6224218 -0.095550352 3.4156047 1.5472109 -390.47229 0 1333700 -390.47229 -390.47229 0.063816573 0.038842853 -0.29684313 0.44945 -390.47229 0 1333800 -390.47229 -390.47229 0.13792051 0.18582479 0.21112702 0.016809737 -390.47229 0 1333900 -390.47229 -390.47229 0.00012280677 -0.0026125634 0.0033230386 -0.0003420549 -390.47229 0 1334000 -390.47229 -390.47229 -0.0037794196 6.5781515e-05 0.0076096929 -0.019013733 -390.47229 0 1334100 -390.47229 -390.47229 0.00027073415 0.00034254892 0.00044236915 2.7284401e-05 -390.47229 0 1334200 -390.47229 -390.47229 -4.0038578e-09 -8.7513242e-08 1.2446439e-07 -4.8962721e-08 -390.47229 0 1334300 -390.47229 -390.47229 2.2241379e-08 2.5241293e-08 2.0881349e-08 2.0601495e-08 -390.47229 0 1334354 -390.47229 -390.47229 -4.9501333e-09 -5.1361094e-09 -7.1695886e-09 -2.5447019e-09 -390.47229 0 Loop time of 0.915933 on 1 procs for 1244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47168157 -390.472290962 -390.472290962 Force two-norm initial, final = 0.344537 1.19137e-11 Force max component initial, final = 0.285414 8.64162e-12 Final line search alpha, max atom move = 1 8.64162e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73421 | 0.73421 | 0.73421 | 0.0 | 80.16 Neigh | 0.050889 | 0.050889 | 0.050889 | 0.0 | 5.56 Comm | 0.032549 | 0.032549 | 0.032549 | 0.0 | 3.55 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.03 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.14 Other | | 0.09676 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 131 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334354 -390.46508 -390.46508 49.293468 3.9956299 8.1300974 135.75468 -390.46508 0 1334400 -390.46523 -390.46523 6.594648 -0.38088337 21.733976 -1.5691491 -390.46523 0 1334500 -390.46525 -390.46525 3.0291397 2.633641 3.8201892 2.6335889 -390.46525 0 1334600 -390.46526 -390.46526 -2.8685869 -2.1639402 -4.4186609 -2.0231594 -390.46526 0 1334700 -390.46526 -390.46526 -0.16778684 0.36825212 -0.53242895 -0.33918369 -390.46526 0 1334800 -390.46526 -390.46526 2.4520606 2.1860516 2.8905198 2.2796105 -390.46526 0 1334900 -390.46526 -390.46526 0.085121008 -0.033062062 0.23991994 0.048505147 -390.46526 0 1335000 -390.46526 -390.46526 0.03454479 0.075786323 0.053547488 -0.02569944 -390.46526 0 1335100 -390.46526 -390.46526 -0.0013377722 -0.0089212316 0.03431561 -0.029407695 -390.46526 0 1335192 -390.46526 -390.46526 -0.0015110259 0.0061543749 -0.0016907521 -0.0089967006 -390.46526 0 Loop time of 0.637504 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465081967 -390.465258116 -390.465258116 Force two-norm initial, final = 0.165246 1.34013e-05 Force max component initial, final = 0.163608 1.08413e-05 Final line search alpha, max atom move = 1 1.08413e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51226 | 0.51226 | 0.51226 | 0.0 | 80.35 Neigh | 0.032946 | 0.032946 | 0.032946 | 0.0 | 5.17 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 3.52 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.14 Other | | 0.06882 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335192 -390.4581 -390.4581 30.093039 12.759071 -4.5214712 82.041518 -390.4581 0 1335200 -390.45812 -390.45812 -4.5069573 -10.438471 10.06999 -13.152391 -390.45812 0 1335300 -390.45814 -390.45814 1.3338586 -2.7025249 1.5304225 5.1736783 -390.45814 0 1335400 -390.45814 -390.45814 -1.6315769 -3.3730616 0.65048685 -2.172156 -390.45814 0 1335500 -390.45814 -390.45814 -0.10179792 -0.21139338 -0.089407844 -0.0045925251 -390.45814 0 1335600 -390.45814 -390.45814 0.093018196 0.15477999 0.17437273 -0.050098137 -390.45814 0 1335662 -390.45814 -390.45814 0.049980526 0.025809375 0.067636527 0.056495677 -390.45814 0 Loop time of 0.345225 on 1 procs for 470 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458097266 -390.458140892 -390.458140892 Force two-norm initial, final = 0.100663 0.000115971 Force max component initial, final = 0.0988839 8.15295e-05 Final line search alpha, max atom move = 1 8.15295e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2772 | 0.2772 | 0.2772 | 0.0 | 80.29 Neigh | 0.01806 | 0.01806 | 0.01806 | 0.0 | 5.23 Comm | 0.012259 | 0.012259 | 0.012259 | 0.0 | 3.55 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.15 Other | | 0.03708 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335662 -390.45185 -390.45185 -19.527578 -88.641446 -8.5985117 38.657222 -390.45185 0 1335700 -390.45192 -390.45192 6.295501 9.1658813 2.063418 7.6572036 -390.45192 0 1335800 -390.45192 -390.45192 -0.20332093 0.44838786 -1.4227814 0.36443076 -390.45192 0 1335900 -390.45192 -390.45192 0.12708019 -0.27185628 0.50370907 0.14938777 -390.45192 0 1336000 -390.45192 -390.45192 1.5877722 -0.016937481 3.065122 1.7151322 -390.45192 0 1336100 -390.45192 -390.45192 -0.10580578 -0.11917287 -0.08105793 -0.11718653 -390.45192 0 1336200 -390.45192 -390.45192 -0.031918694 -0.049977566 -0.025090522 -0.020687995 -390.45192 0 1336299 -390.45192 -390.45192 7.1515675e-05 7.1146052e-05 -0.00043610177 0.00057950274 -390.45192 0 Loop time of 0.485078 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451847599 -390.451917898 -390.451917898 Force two-norm initial, final = 0.119683 2.10556e-06 Force max component initial, final = 0.106846 6.98405e-07 Final line search alpha, max atom move = 1 6.98405e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40374 | 0.40374 | 0.40374 | 0.0 | 83.23 Neigh | 0.0095832 | 0.0095832 | 0.0095832 | 0.0 | 1.98 Comm | 0.016545 | 0.016545 | 0.016545 | 0.0 | 3.41 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.14 Other | | 0.0544 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336299 -390.44963 -390.44963 -44.338769 -126.2347 -13.617754 6.8361453 -390.44963 0 1336300 -390.44964 -390.44964 43.531971 -7.3350282 69.331853 68.599088 -390.44964 0 1336400 -390.44983 -390.44983 -0.072912978 0.82962929 -1.7539693 0.70560109 -390.44983 0 1336500 -390.44983 -390.44983 -0.078630926 1.1071036 -2.3303758 0.98737942 -390.44983 0 1336600 -390.44983 -390.44983 0.67431695 0.99395844 -0.014837254 1.0438297 -390.44983 0 1336700 -390.44983 -390.44983 0.50348315 0.29749497 0.97062884 0.24232564 -390.44983 0 1336800 -390.44983 -390.44983 -0.029976687 -0.074819854 -0.00015504338 -0.014955164 -390.44983 0 1336900 -390.44983 -390.44983 -0.00816732 -0.018538694 0.0036191565 -0.0095824222 -390.44983 0 1336970 -390.44983 -390.44983 0.00015522759 0.0013359772 -0.0024687946 0.0015985002 -390.44983 0 Loop time of 0.484083 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449633335 -390.449829769 -390.449829769 Force two-norm initial, final = 0.159863 4.91102e-06 Force max component initial, final = 0.152155 2.97529e-06 Final line search alpha, max atom move = 1 2.97529e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40566 | 0.40566 | 0.40566 | 0.0 | 83.80 Neigh | 0.0070446 | 0.0070446 | 0.0070446 | 0.0 | 1.46 Comm | 0.016341 | 0.016341 | 0.016341 | 0.0 | 3.38 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.14 Other | | 0.05422 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336970 -390.45353 -390.45353 -89.032793 -218.09641 -28.124349 -20.877618 -390.45353 0 1337000 -390.45397 -390.45397 20.318925 30.984692 4.2308185 25.741265 -390.45397 0 1337100 -390.454 -390.454 1.7414762 0.94869627 3.1802849 1.0954473 -390.454 0 1337200 -390.454 -390.454 -0.1401779 -0.12927039 -0.17847417 -0.11278914 -390.454 0 1337300 -390.454 -390.454 -0.72464976 -0.68783808 -0.66036576 -0.82574544 -390.454 0 1337400 -390.454 -390.454 0.013980176 -0.011028739 -0.078923719 0.13189299 -390.454 0 1337492 -390.454 -390.454 0.010683142 0.020857563 -0.007237391 0.018429255 -390.454 0 Loop time of 0.387351 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453532549 -390.45400311 -390.45400311 Force two-norm initial, final = 0.274075 4.13624e-05 Force max component initial, final = 0.262851 2.51411e-05 Final line search alpha, max atom move = 1 2.51411e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31012 | 0.31012 | 0.31012 | 0.0 | 80.06 Neigh | 0.021976 | 0.021976 | 0.021976 | 0.0 | 5.67 Comm | 0.013472 | 0.013472 | 0.013472 | 0.0 | 3.48 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.13 Other | | 0.04119 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337492 -390.46408 -390.46408 -52.895252 -132.53055 -22.215977 -3.9392336 -390.46408 0 1337500 -390.46453 -390.46453 24.136667 26.018052 -16.589673 62.981622 -390.46453 0 1337600 -390.46459 -390.46459 0.23035336 -0.39087128 0.98859443 0.093336931 -390.46459 0 1337700 -390.46459 -390.46459 0.1169627 -0.15694714 0.069926258 0.437909 -390.46459 0 1337800 -390.46459 -390.46459 -0.07911553 -0.087041266 -0.15437908 0.0040737585 -390.46459 0 1337900 -390.46459 -390.46459 0.0024188313 0.0057279601 -0.0046933282 0.0062218621 -390.46459 0 1338000 -390.46459 -390.46459 0.0029943445 0.0045279532 0.004188649 0.00026643143 -390.46459 0 1338100 -390.46459 -390.46459 2.7640336e-06 1.1029801e-05 2.2698216e-05 -2.5435916e-05 -390.46459 0 1338200 -390.46459 -390.46459 -1.516642e-08 5.8492582e-07 1.2782284e-08 -6.4320736e-07 -390.46459 0 Loop time of 0.49069 on 1 procs for 708 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.464080334 -390.464589342 -390.464589342 Force two-norm initial, final = 0.17707 1.81721e-09 Force max component initial, final = 0.159693 7.74922e-10 Final line search alpha, max atom move = 1 7.74922e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40765 | 0.40765 | 0.40765 | 0.0 | 83.08 Neigh | 0.011869 | 0.011869 | 0.011869 | 0.0 | 2.42 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 3.39 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.15 Other | | 0.05365 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338200 -390.47821 -390.47821 -78.933999 -91.095066 -32.079014 -113.62792 -390.47821 0 1338300 -390.47888 -390.47888 -4.1109515 -15.073109 8.1347579 -5.394503 -390.47888 0 1338400 -390.4789 -390.4789 -1.8462881 0.80929581 -4.686679 -1.661481 -390.4789 0 1338500 -390.4789 -390.4789 0.47163517 0.71828719 0.079908276 0.61671004 -390.4789 0 1338600 -390.4789 -390.4789 0.051204655 0.026552256 0.023261164 0.10380055 -390.4789 0 1338700 -390.4789 -390.4789 0.30387553 0.13656044 0.43504682 0.34001932 -390.4789 0 1338800 -390.4789 -390.4789 -0.014683025 -0.024023317 -0.020544071 0.00051831192 -390.4789 0 1338870 -390.4789 -390.4789 -0.0099903893 -0.0057294655 -0.023616368 -0.00062533446 -390.4789 0 Loop time of 0.488197 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478211764 -390.47890109 -390.47890109 Force two-norm initial, final = 0.195656 3.09593e-05 Force max component initial, final = 0.1369 2.84462e-05 Final line search alpha, max atom move = 1 2.84462e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39109 | 0.39109 | 0.39109 | 0.0 | 80.11 Neigh | 0.026481 | 0.026481 | 0.026481 | 0.0 | 5.42 Comm | 0.01795 | 0.01795 | 0.01795 | 0.0 | 3.68 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.15 Other | | 0.05185 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338870 -390.49273 -390.49273 -53.832177 -37.863545 -28.098411 -95.534576 -390.49273 0 1338900 -390.49319 -390.49319 3.9101109 11.275107 4.1955115 -3.7402862 -390.49319 0 1339000 -390.49324 -390.49324 -1.34725 -4.9296432 2.4350785 -1.5471852 -390.49324 0 1339100 -390.49324 -390.49324 0.92431854 0.4411285 1.5224906 0.80933654 -390.49324 0 1339200 -390.49324 -390.49324 -0.098667838 -0.52475058 0.21138332 0.017363746 -390.49324 0 1339300 -390.49324 -390.49324 0.087377665 0.076383658 0.19025287 -0.0045035379 -390.49324 0 1339400 -390.49324 -390.49324 0.050261434 0.061250995 -0.0091015607 0.098634868 -390.49324 0 1339500 -390.49324 -390.49324 0.0015032646 0.013771192 -0.0079427793 -0.0013186188 -390.49324 0 1339600 -390.49324 -390.49324 -0.0021917339 -0.0044654085 0.00081382022 -0.0029236133 -390.49324 0 1339700 -390.49324 -390.49324 -0.0028525024 -0.0065057638 0.0012256877 -0.003277431 -390.49324 0 1339800 -390.49324 -390.49324 -0.00091721773 -0.00020118246 -0.00044403866 -0.0021064321 -390.49324 0 1339841 -390.49324 -390.49324 0.00032423701 8.0914688e-05 0.00048112193 0.0004106744 -390.49324 0 Loop time of 0.70986 on 1 procs for 971 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492730642 -390.49324214 -390.49324214 Force two-norm initial, final = 0.146282 9.68826e-07 Force max component initial, final = 0.115079 5.79478e-07 Final line search alpha, max atom move = 1 5.79478e-07 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.576 | 0.576 | 0.576 | 0.0 | 81.14 Neigh | 0.028892 | 0.028892 | 0.028892 | 0.0 | 4.07 Comm | 0.025249 | 0.025249 | 0.025249 | 0.0 | 3.56 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.14 Other | | 0.07852 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339841 -390.50412 -390.50412 -33.744843 -3.8987708 -19.030973 -78.304787 -390.50412 0 1339900 -390.50448 -390.50448 7.1423572 5.4160713 5.7407528 10.270247 -390.50448 0 1340000 -390.5045 -390.5045 -0.28430168 -0.46428343 -2.3191578 1.9305362 -390.5045 0 1340100 -390.5045 -390.5045 -0.036660776 0.065162275 -0.070403566 -0.10474104 -390.5045 0 1340200 -390.5045 -390.5045 -0.0093634289 -0.041120751 -0.060345553 0.073376018 -390.5045 0 1340300 -390.5045 -390.5045 0.14815619 0.24986472 0.38476476 -0.1901609 -390.5045 0 1340400 -390.5045 -390.5045 0.058553321 0.087213659 0.064442023 0.02400428 -390.5045 0 1340471 -390.5045 -390.5045 -0.0011503933 0.0032393071 -0.0030974539 -0.003593033 -390.5045 0 Loop time of 0.506448 on 1 procs for 630 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50412136 -390.50450312 -390.50450312 Force two-norm initial, final = 0.110407 7.49682e-06 Force max component initial, final = 0.0943147 4.32796e-06 Final line search alpha, max atom move = 1 4.32796e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39081 | 0.39081 | 0.39081 | 0.0 | 77.17 Neigh | 0.041818 | 0.041818 | 0.041818 | 0.0 | 8.26 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 3.65 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.14 Other | | 0.05448 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 96 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340471 -390.51135 -390.51135 -9.0117204 30.809193 -8.0474919 -49.796862 -390.51135 0 1340500 -390.51142 -390.51142 -4.1447472 -19.785205 9.120615 -1.7696518 -390.51142 0 1340600 -390.51143 -390.51143 -1.585915 0.37675525 -3.7065848 -1.4279154 -390.51143 0 1340700 -390.51144 -390.51144 -0.16578173 0.13249838 -0.017325619 -0.61251795 -390.51144 0 1340800 -390.51144 -390.51144 0.1592549 0.37727406 0.077256886 0.02323375 -390.51144 0 1340900 -390.51144 -390.51144 0.023007237 0.02791968 0.022378957 0.018723075 -390.51144 0 1341000 -390.51144 -390.51144 0.028335282 0.031410382 0.018069009 0.035526455 -390.51144 0 1341100 -390.51144 -390.51144 -0.001157123 -0.0010799156 -0.0012313172 -0.0011601361 -390.51144 0 1341200 -390.51144 -390.51144 4.8601655e-07 2.6781348e-05 -1.9635093e-05 -5.6882053e-06 -390.51144 0 1341300 -390.51144 -390.51144 -8.9159646e-08 -5.4237916e-08 -3.187401e-07 1.0549907e-07 -390.51144 0 1341341 -390.51144 -390.51144 -2.3917157e-09 -3.9825534e-09 1.2701367e-08 -1.5893961e-08 -390.51144 0 Loop time of 0.627738 on 1 procs for 870 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511348459 -390.511436138 -390.511436138 Force two-norm initial, final = 0.0741745 2.85626e-11 Force max component initial, final = 0.0599696 1.91427e-11 Final line search alpha, max atom move = 1 1.91427e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52049 | 0.52049 | 0.52049 | 0.0 | 82.92 Neigh | 0.012756 | 0.012756 | 0.012756 | 0.0 | 2.03 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 3.48 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.15 Other | | 0.07155 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341341 -390.50982 -390.50982 5.7602919 39.625541 9.2606069 -31.605272 -390.50982 0 1341400 -390.50987 -390.50987 -0.51395307 1.2208493 -0.12928016 -2.6334283 -390.50987 0 1341500 -390.50987 -390.50987 1.0418374 1.3977818 0.65061249 1.077118 -390.50987 0 1341600 -390.50987 -390.50987 0.085702727 0.31251524 -0.035724057 -0.019682997 -390.50987 0 1341665 -390.50987 -390.50987 0.039873357 0.05273548 0.06336276 0.0035218316 -390.50987 0 Loop time of 0.232166 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509822148 -390.509867385 -390.509867385 Force two-norm initial, final = 0.0654131 0.000109919 Force max component initial, final = 0.047718 7.63012e-05 Final line search alpha, max atom move = 1 7.63012e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19151 | 0.19151 | 0.19151 | 0.0 | 82.49 Neigh | 0.0070088 | 0.0070088 | 0.0070088 | 0.0 | 3.02 Comm | 0.008013 | 0.008013 | 0.008013 | 0.0 | 3.45 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.14 Other | | 0.02526 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14462 Ave neighs/atom = 124.672 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341665 -390.49603 -390.49603 32.815888 50.848383 21.369791 26.229489 -390.49603 0 1341700 -390.49645 -390.49645 -0.45506251 -0.38859257 -1.179336 0.20274103 -390.49645 0 1341800 -390.49645 -390.49645 -2.1257679 -2.0167447 -1.5693755 -2.7911836 -390.49645 0 1341900 -390.49645 -390.49645 0.037378427 0.061825446 0.0088363498 0.041473485 -390.49645 0 1342000 -390.49645 -390.49645 0.033768775 0.10914347 -0.10044748 0.092610334 -390.49645 0 1342100 -390.49645 -390.49645 0.054093662 -0.020678172 0.15313772 0.029821436 -390.49645 0 1342200 -390.49645 -390.49645 -0.021459319 -0.024053033 -0.029851416 -0.010473508 -390.49645 0 1342300 -390.49645 -390.49645 -0.0075660388 -0.011487883 -0.0035792378 -0.0076309957 -390.49645 0 1342400 -390.49645 -390.49645 3.8703274e-05 -0.0032405098 0.0036874382 -0.00033081862 -390.49645 0 1342500 -390.49645 -390.49645 -7.3601529e-05 0.00042077103 -0.00053889037 -0.00010268525 -390.49645 0 1342600 -390.49645 -390.49645 8.698875e-06 -1.4397903e-05 3.5193879e-05 5.3006496e-06 -390.49645 0 1342700 -390.49645 -390.49645 -2.6117427e-06 -3.513757e-06 -1.5894148e-06 -2.7320561e-06 -390.49645 0 1342800 -390.49645 -390.49645 2.6401579e-08 5.8866918e-08 2.863287e-08 -8.2950511e-09 -390.49645 0 1342883 -390.49645 -390.49645 2.6783068e-09 2.5344173e-09 7.8937326e-10 4.7111298e-09 -390.49645 0 Loop time of 0.808053 on 1 procs for 1218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496027904 -390.496454446 -390.496454446 Force two-norm initial, final = 0.102954 7.76745e-12 Force max component initial, final = 0.0612325 5.67337e-12 Final line search alpha, max atom move = 1 5.67337e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67955 | 0.67955 | 0.67955 | 0.0 | 84.10 Neigh | 0.010071 | 0.010071 | 0.010071 | 0.0 | 1.25 Comm | 0.027422 | 0.027422 | 0.027422 | 0.0 | 3.39 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.14 Other | | 0.08961 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342883 -390.47151 -390.47151 103.87145 82.865692 51.394794 177.35387 -390.47151 0 1342900 -390.47291 -390.47291 -60.165684 -53.63647 -66.270141 -60.59044 -390.47291 0 1343000 -390.47327 -390.47327 -3.7453986 0.56600506 -8.1736748 -3.628526 -390.47327 0 1343100 -390.47329 -390.47329 -0.48965498 -0.13631637 -1.3243311 -0.0083174999 -390.47329 0 1343200 -390.47329 -390.47329 0.0056748358 0.12691601 0.26693788 -0.37682938 -390.47329 0 1343300 -390.47329 -390.47329 -0.046066721 -0.0322379 -0.036350403 -0.069611861 -390.47329 0 1343400 -390.47329 -390.47329 0.063655049 0.04847993 0.10236742 0.040117796 -390.47329 0 1343500 -390.47329 -390.47329 -0.013628075 -0.026128416 -0.012889658 -0.0018661518 -390.47329 0 1343600 -390.47329 -390.47329 -0.00183673 -0.0063924741 -0.00683429 0.007716574 -390.47329 0 1343674 -390.47329 -390.47329 0.01527142 0.011646237 0.015282397 0.018885625 -390.47329 0 Loop time of 0.584728 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.471514526 -390.473288355 -390.473288355 Force two-norm initial, final = 0.276403 3.27009e-05 Force max component initial, final = 0.213587 2.27425e-05 Final line search alpha, max atom move = 1 2.27425e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45938 | 0.45938 | 0.45938 | 0.0 | 78.56 Neigh | 0.040988 | 0.040988 | 0.040988 | 0.0 | 7.01 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 3.65 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.14 Other | | 0.06202 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343674 -390.44124 -390.44124 178.32071 116.1998 86.182194 332.58015 -390.44124 0 1343700 -390.44423 -390.44423 -54.597337 -46.29864 -60.2523 -57.241071 -390.44423 0 1343800 -390.44471 -390.44471 27.25393 9.1409609 30.163784 42.457044 -390.44471 0 1343900 -390.44477 -390.44477 -4.8873658 -10.944327 -4.2866748 0.56890391 -390.44477 0 1344000 -390.44477 -390.44477 -1.0975279 0.39552505 -1.5076846 -2.180424 -390.44477 0 1344100 -390.44477 -390.44477 -0.5307755 -0.49819082 -0.90304494 -0.19109075 -390.44477 0 1344200 -390.44477 -390.44477 0.38962456 -0.21636593 0.35147237 1.0337672 -390.44477 0 1344300 -390.44477 -390.44477 -0.0050166657 0.0002028022 -0.0068421035 -0.0084106957 -390.44477 0 1344400 -390.44477 -390.44477 -0.014261512 8.2852885e-05 -0.0084970931 -0.034370296 -390.44477 0 1344500 -390.44477 -390.44477 0.0014209598 0.0044965621 -0.0018945211 0.0016608384 -390.44477 0 1344600 -390.44477 -390.44477 0.0091679101 0.010711175 0.0092761479 0.0075164073 -390.44477 0 1344625 -390.44477 -390.44477 -0.0049853723 -0.0033721657 -0.0056396424 -0.0059443088 -390.44477 0 Loop time of 0.75044 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441235523 -390.444772492 -390.444772492 Force two-norm initial, final = 0.470134 1.58235e-05 Force max component initial, final = 0.40063 7.15987e-06 Final line search alpha, max atom move = 1 7.15987e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56372 | 0.56372 | 0.56372 | 0.0 | 75.12 Neigh | 0.08021 | 0.08021 | 0.08021 | 0.0 | 10.69 Comm | 0.028669 | 0.028669 | 0.028669 | 0.0 | 3.82 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.13 Other | | 0.07666 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 219 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344625 -390.41187 -390.41187 225.87052 132.39779 108.7065 436.50728 -390.41187 0 1344700 -390.41653 -390.41653 9.7323801 -5.3521943 15.647478 18.901856 -390.41653 0 1344800 -390.41665 -390.41665 4.2764439 1.7951701 4.656107 6.3780544 -390.41665 0 1344900 -390.41671 -390.41671 -0.032107805 -1.3220052 0.45177537 0.77390641 -390.41671 0 1345000 -390.41671 -390.41671 0.081518312 0.14395768 -0.19281257 0.29340982 -390.41671 0 1345100 -390.41671 -390.41671 -0.11157083 -0.11389438 -0.13910526 -0.081712841 -390.41671 0 1345200 -390.41671 -390.41671 0.44967808 0.37455752 -0.096148587 1.0706253 -390.41671 0 1345300 -390.41671 -390.41671 -0.023002613 -0.0743621 -0.14854902 0.15390328 -390.41671 0 1345400 -390.41671 -390.41671 0.081222558 0.052520219 0.10652558 0.08462187 -390.41671 0 1345500 -390.41671 -390.41671 -0.003399453 -0.0025294306 -0.0035338462 -0.0041350823 -390.41671 0 1345600 -390.41671 -390.41671 -0.00425989 -0.0056579473 -0.0033074823 -0.0038142405 -390.41671 0 1345700 -390.41671 -390.41671 -5.6337824e-06 -4.7442702e-05 0.00012948427 -9.8942916e-05 -390.41671 0 1345800 -390.41671 -390.41671 -4.7322127e-06 -3.2045247e-05 5.3311507e-06 1.2517458e-05 -390.41671 0 1345900 -390.41671 -390.41671 -5.8495314e-08 -5.1112037e-07 6.6157973e-07 -3.2594531e-07 -390.41671 0 1346000 -390.41671 -390.41671 6.7434003e-11 -1.5842532e-09 3.9584084e-10 1.3907144e-09 -390.41671 0 1346016 -390.41671 -390.41671 -6.1476546e-10 -1.297086e-09 1.0003521e-09 -1.5475625e-09 -390.41671 0 Loop time of 1.06368 on 1 procs for 1391 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.411872208 -390.416711376 -390.416711376 Force two-norm initial, final = 0.599079 4.04587e-12 Force max component initial, final = 0.526056 1.86481e-12 Final line search alpha, max atom move = 1 1.86481e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83064 | 0.83064 | 0.83064 | 0.0 | 78.09 Neigh | 0.079848 | 0.079848 | 0.079848 | 0.0 | 7.51 Comm | 0.038718 | 0.038718 | 0.038718 | 0.0 | 3.64 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.14 Other | | 0.1127 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 223 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346016 -390.38551 -390.38551 179.17472 75.702089 65.905042 395.91703 -390.38551 0 1346100 -390.38918 -390.38918 -30.547199 -14.478733 -29.631382 -47.531483 -390.38918 0 1346200 -390.3893 -390.3893 -4.4830826 -3.1482834 -5.0516751 -5.2492893 -390.3893 0 1346300 -390.38932 -390.38932 1.1499344 1.1348959 1.0294559 1.2854515 -390.38932 0 1346400 -390.38932 -390.38932 0.14690943 0.19275732 0.15493006 0.093040894 -390.38932 0 1346500 -390.38932 -390.38932 -0.011725642 -0.35041764 -0.2129842 0.52822492 -390.38932 0 1346600 -390.38932 -390.38932 0.57004312 0.34615847 1.3631256 0.00084524235 -390.38932 0 1346700 -390.38932 -390.38932 -0.0017493679 -0.0095428449 0.0080044549 -0.0037097139 -390.38932 0 1346800 -390.38932 -390.38932 0.0035684142 0.0079525215 0.0078629189 -0.0051101977 -390.38932 0 1346900 -390.38932 -390.38932 0.00059697792 0.0014158262 -0.0016847111 0.0020598186 -390.38932 0 1346902 -390.38932 -390.38932 7.4709585e-05 6.7537538e-05 -3.630125e-05 0.00019289247 -390.38932 0 Loop time of 0.704629 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.385514327 -390.389319048 -390.389319048 Force two-norm initial, final = 0.528192 7.20687e-07 Force max component initial, final = 0.477377 2.32562e-07 Final line search alpha, max atom move = 1 2.32562e-07 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53122 | 0.53122 | 0.53122 | 0.0 | 75.39 Neigh | 0.071965 | 0.071965 | 0.071965 | 0.0 | 10.21 Comm | 0.026914 | 0.026914 | 0.026914 | 0.0 | 3.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.13 Other | | 0.07345 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 211 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346902 -390.36053 -390.36053 213.86409 114.37103 94.4367 432.78453 -390.36053 0 1347000 -390.36428 -390.36428 -2.8235553 -0.93629272 -2.9891537 -4.5452193 -390.36428 0 1347100 -390.36433 -390.36433 -4.9292872 -14.082615 -1.6109099 0.90566315 -390.36433 0 1347200 -390.36436 -390.36436 -1.6772717 -1.7052814 -1.4779159 -1.8486177 -390.36436 0 1347300 -390.36436 -390.36436 -0.29484104 0.050642961 -0.35534239 -0.57982368 -390.36436 0 1347400 -390.36437 -390.36437 0.7909754 0.27222122 0.76618058 1.3345244 -390.36437 0 1347500 -390.36437 -390.36437 0.051671654 -0.067174288 0.086141113 0.13604814 -390.36437 0 1347600 -390.36437 -390.36437 -0.04797897 -0.066747384 -0.046857084 -0.030332442 -390.36437 0 1347700 -390.36437 -390.36437 0.0056537127 0.0033410019 0.017552491 -0.003932355 -390.36437 0 1347800 -390.36437 -390.36437 -0.016813987 -0.017202574 -0.028455338 -0.0047840501 -390.36437 0 1347900 -390.36437 -390.36437 -0.00019538563 0.000414039 -0.0012059948 0.00020579891 -390.36437 0 1348000 -390.36437 -390.36437 -1.2056892e-05 2.6296573e-05 -0.00010074442 3.8277173e-05 -390.36437 0 1348100 -390.36437 -390.36437 -3.4292481e-07 -2.8765899e-06 6.6177583e-06 -4.7699428e-06 -390.36437 0 1348115 -390.36437 -390.36437 3.0899298e-07 1.0018638e-07 1.8727339e-06 -1.0459413e-06 -390.36437 0 Loop time of 0.957832 on 1 procs for 1213 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.360528119 -390.364365642 -390.364365642 Force two-norm initial, final = 0.584714 2.64991e-09 Force max component initial, final = 0.522026 2.25976e-09 Final line search alpha, max atom move = 1 2.25976e-09 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.722 | 0.722 | 0.722 | 0.0 | 75.38 Neigh | 0.098283 | 0.098283 | 0.098283 | 0.0 | 10.26 Comm | 0.036576 | 0.036576 | 0.036576 | 0.0 | 3.82 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.13 Other | | 0.09948 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 261 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348115 -390.34063 -390.34063 220.32757 131.10521 106.93158 422.94591 -390.34063 0 1348200 -390.34391 -390.34391 4.3592539 30.990103 3.9885473 -21.900888 -390.34391 0 1348300 -390.344 -390.344 -4.7100751 -11.300959 -3.7522192 0.9229534 -390.344 0 1348400 -390.34403 -390.34403 -5.9949152 -18.921301 -5.8975295 6.8340844 -390.34403 0 1348500 -390.34406 -390.34406 -1.7346959 -1.0474011 -3.000985 -1.1557016 -390.34406 0 1348600 -390.34406 -390.34406 1.0072508 1.6112711 1.0181946 0.39228678 -390.34406 0 1348700 -390.34406 -390.34406 0.78402821 1.5619713 0.15015421 0.63995909 -390.34406 0 1348800 -390.34406 -390.34406 -0.65739776 0.091029705 -0.54098349 -1.5222395 -390.34406 0 1348900 -390.34406 -390.34406 0.0012697489 0.012128539 0.0089484575 -0.01726775 -390.34406 0 1349000 -390.34406 -390.34406 0.025169863 -0.033766446 0.051791566 0.057484469 -390.34406 0 1349100 -390.34406 -390.34406 0.0040661104 0.0038493418 0.0024172181 0.0059317711 -390.34406 0 1349200 -390.34406 -390.34406 0.0024990868 0.0075446739 0.0048986704 -0.0049460839 -390.34406 0 1349300 -390.34406 -390.34406 0.00030151984 0.0004277853 0.00037369397 0.00010308027 -390.34406 0 1349400 -390.34406 -390.34406 0.00014312506 0.00019903466 0.00015923129 7.1109239e-05 -390.34406 0 1349437 -390.34406 -390.34406 -5.3594051e-05 3.2948931e-05 -0.0001229992 -7.0731883e-05 -390.34406 0 Loop time of 1.0122 on 1 procs for 1322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340634608 -390.344057032 -390.344057032 Force two-norm initial, final = 0.579277 2.23038e-07 Force max component initial, final = 0.510352 1.48473e-07 Final line search alpha, max atom move = 1 1.48473e-07 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77119 | 0.77119 | 0.77119 | 0.0 | 76.19 Neigh | 0.095413 | 0.095413 | 0.095413 | 0.0 | 9.43 Comm | 0.037953 | 0.037953 | 0.037953 | 0.0 | 3.75 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.14 Other | | 0.106 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 250 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349437 -390.32422 -390.32422 153.39575 41.061801 70.349715 348.77575 -390.32422 0 1349500 -390.32637 -390.32637 -10.109625 -1.6181033 -9.1024908 -19.60828 -390.32637 0 1349600 -390.3265 -390.3265 -11.0147 -29.007622 -7.1021466 3.0656674 -390.3265 0 1349700 -390.32653 -390.32653 -3.3205901 -3.2011589 -3.3083245 -3.4522869 -390.32653 0 1349800 -390.32653 -390.32653 -0.49913026 -0.81311957 -0.78782483 0.10355363 -390.32653 0 1349900 -390.32653 -390.32653 0.66360522 0.055549216 0.57310258 1.3621638 -390.32653 0 1350000 -390.32653 -390.32653 0.022809149 -0.033689169 0.023370077 0.07874654 -390.32653 0 1350100 -390.32653 -390.32653 -0.028550653 -0.016070349 -0.064318227 -0.0052633829 -390.32653 0 1350200 -390.32653 -390.32653 -0.0064018616 -0.0065193772 -0.010246053 -0.0024401543 -390.32653 0 1350300 -390.32653 -390.32653 0.0033676538 0.0048363292 9.6908258e-05 0.0051697241 -390.32653 0 1350400 -390.32653 -390.32653 0.00095955268 0.0017039299 0.00032379454 0.00085093363 -390.32653 0 1350500 -390.32653 -390.32653 0.00047204494 0.00051641942 0.00046265132 0.00043706408 -390.32653 0 1350600 -390.32653 -390.32653 -1.7307928e-09 -3.9472633e-08 -1.0842248e-07 1.4270274e-07 -390.32653 0 1350700 -390.32653 -390.32653 -9.8738936e-09 5.0053379e-08 -8.3611318e-08 3.9362582e-09 -390.32653 0 1350766 -390.32653 -390.32653 1.5118029e-08 2.6032834e-09 2.3339953e-09 4.0416808e-08 -390.32653 0 Loop time of 1.00539 on 1 procs for 1329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324224259 -390.326531519 -390.326531519 Force two-norm initial, final = 0.458655 4.93005e-11 Force max component initial, final = 0.421024 4.87864e-11 Final line search alpha, max atom move = 1 4.87864e-11 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77398 | 0.77398 | 0.77398 | 0.0 | 76.98 Neigh | 0.085814 | 0.085814 | 0.085814 | 0.0 | 8.54 Comm | 0.037626 | 0.037626 | 0.037626 | 0.0 | 3.74 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.03 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.15 Other | | 0.1063 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 227 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350766 -390.33272 -390.33272 -32.299858 -5.4079543 -13.054027 -78.437592 -390.33272 0 1350800 -390.33284 -390.33284 4.724958 19.403601 2.148449 -7.3771756 -390.33284 0 1350900 -390.33285 -390.33285 -5.626473 -6.5664477 -6.3012545 -4.0117167 -390.33285 0 1351000 -390.33285 -390.33285 -0.51313217 0.20671649 -0.71448114 -1.0316319 -390.33285 0 1351100 -390.33285 -390.33285 -0.29611148 -0.27766545 -0.59606597 -0.014603017 -390.33285 0 1351200 -390.33285 -390.33285 -0.085782093 -0.22278029 0.1452405 -0.17980648 -390.33285 0 1351300 -390.33285 -390.33285 -0.017680156 -0.019487123 -0.013929864 -0.019623481 -390.33285 0 Loop time of 0.402183 on 1 procs for 534 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332724608 -390.332850502 -390.332850502 Force two-norm initial, final = 0.102682 4.33466e-05 Force max component initial, final = 0.0947116 2.36952e-05 Final line search alpha, max atom move = 1 2.36952e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31259 | 0.31259 | 0.31259 | 0.0 | 77.72 Neigh | 0.031117 | 0.031117 | 0.031117 | 0.0 | 7.74 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 3.71 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.14 Other | | 0.04289 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351300 -390.31431 -390.31431 118.18099 43.489359 14.855466 296.19814 -390.31431 0 1351400 -390.31592 -390.31592 -18.261056 -45.576035 -16.541978 7.334844 -390.31592 0 1351500 -390.31597 -390.31597 -3.4674794 -6.4413236 -2.7322016 -1.2289131 -390.31597 0 1351600 -390.31597 -390.31597 -0.70528477 -1.3578587 -0.73101731 -0.026978286 -390.31597 0 1351700 -390.31597 -390.31597 -0.19923393 0.87325626 -0.4447278 -1.0262302 -390.31597 0 1351800 -390.31597 -390.31597 -0.15718266 -0.23844802 -0.067824979 -0.16527499 -390.31597 0 1351900 -390.31597 -390.31597 0.060900731 0.10292983 0.068236248 0.01153611 -390.31597 0 1351921 -390.31597 -390.31597 0.020403092 0.072671932 -0.033911692 0.022449034 -390.31597 0 Loop time of 0.502141 on 1 procs for 621 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.314311452 -390.315971633 -390.315971633 Force two-norm initial, final = 0.384528 0.000105271 Force max component initial, final = 0.35763 8.77623e-05 Final line search alpha, max atom move = 1 8.77623e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36183 | 0.36183 | 0.36183 | 0.0 | 72.06 Neigh | 0.070179 | 0.070179 | 0.070179 | 0.0 | 13.98 Comm | 0.019693 | 0.019693 | 0.019693 | 0.0 | 3.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.14 Other | | 0.04963 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351921 -390.29931 -390.29931 117.99624 61.782798 20.074537 272.13139 -390.29931 0 1352000 -390.30054 -390.30054 -2.4331326 -11.08637 -1.4501337 5.2371058 -390.30054 0 1352100 -390.30058 -390.30058 2.4105024 17.847244 -0.085779476 -10.529957 -390.30058 0 1352200 -390.3006 -390.3006 1.2761225 1.5586302 1.5723503 0.69738699 -390.3006 0 1352300 -390.30061 -390.30061 0.50330373 0.83505473 0.41541607 0.25944038 -390.30061 0 1352400 -390.30061 -390.30061 0.39006843 0.6872241 0.4549378 0.028043383 -390.30061 0 1352500 -390.30061 -390.30061 0.012581786 0.14452183 -0.065958326 -0.040818147 -390.30061 0 1352600 -390.30061 -390.30061 0.34232047 0.61028227 0.40970781 0.0069713233 -390.30061 0 1352700 -390.30061 -390.30061 -0.0040222545 0.019299077 0.01708482 -0.048450661 -390.30061 0 1352800 -390.30061 -390.30061 0.00022307396 0.0013442516 -0.00052127584 -0.00015375386 -390.30061 0 1352900 -390.30061 -390.30061 0.00013058309 0.00039967867 0.00029624591 -0.0003041753 -390.30061 0 1353000 -390.30061 -390.30061 3.4075056e-05 5.7578745e-05 -0.00028672715 0.00033137357 -390.30061 0 1353028 -390.30061 -390.30061 0.00022872018 0.00040749242 0.00019601049 8.2657626e-05 -390.30061 0 Loop time of 0.8544 on 1 procs for 1107 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299306638 -390.300605829 -390.300605829 Force two-norm initial, final = 0.357114 5.56878e-07 Force max component initial, final = 0.328637 4.92202e-07 Final line search alpha, max atom move = 1 4.92202e-07 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62872 | 0.62872 | 0.62872 | 0.0 | 73.59 Neigh | 0.107 | 0.107 | 0.107 | 0.0 | 12.52 Comm | 0.032893 | 0.032893 | 0.032893 | 0.0 | 3.85 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.12 Other | | 0.08454 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 283 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353028 -390.28643 -390.28643 110.94603 84.056736 21.183454 227.59789 -390.28643 0 1353100 -390.28733 -390.28733 2.0128139 12.137494 0.15504033 -6.2540929 -390.28733 0 1353200 -390.28739 -390.28739 -3.6249934 1.4332333 -8.4672006 -3.8410128 -390.28739 0 1353300 -390.28739 -390.28739 1.857418 3.1710553 1.6742166 0.72698223 -390.28739 0 1353400 -390.28739 -390.28739 -0.34016949 -0.72847339 -0.27599937 -0.01603571 -390.28739 0 1353500 -390.28739 -390.28739 -0.71098309 -0.61308996 -0.67254651 -0.8473128 -390.28739 0 1353600 -390.28739 -390.28739 -0.15782385 -0.56659636 0.21600673 -0.12288192 -390.28739 0 1353700 -390.28739 -390.28739 0.040756271 0.024869115 0.042989677 0.054410022 -390.28739 0 1353800 -390.28739 -390.28739 -0.0035887213 -0.0042432179 -0.0064938904 -2.9055712e-05 -390.28739 0 1353900 -390.28739 -390.28739 -0.0062111958 0.00040789496 0.00099742998 -0.020038912 -390.28739 0 1353928 -390.28739 -390.28739 -0.0012237277 -0.005433497 0.00045399872 0.0013083153 -390.28739 0 Loop time of 0.721885 on 1 procs for 900 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286428027 -390.287388963 -390.287388963 Force two-norm initial, final = 0.309543 8.56892e-06 Force max component initial, final = 0.274913 6.5642e-06 Final line search alpha, max atom move = 1 6.5642e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55067 | 0.55067 | 0.55067 | 0.0 | 76.28 Neigh | 0.066677 | 0.066677 | 0.066677 | 0.0 | 9.24 Comm | 0.027382 | 0.027382 | 0.027382 | 0.0 | 3.79 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.13 Other | | 0.07601 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 176 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353928 -390.2767 -390.2767 77.799561 93.165352 -27.516604 167.74994 -390.2767 0 1354000 -390.27717 -390.27717 -20.951063 -51.98363 -7.7764877 -3.0930721 -390.27717 0 1354100 -390.2772 -390.2772 2.3006376 4.4974538 1.2545242 1.1499347 -390.2772 0 1354200 -390.2772 -390.2772 1.9838804 3.422727 1.3652729 1.1636414 -390.2772 0 1354300 -390.2772 -390.2772 -0.10806973 -0.40200173 0.059938306 0.017854245 -390.2772 0 1354400 -390.2772 -390.2772 0.25870622 -0.21075618 0.59898231 0.38789252 -390.2772 0 1354500 -390.2772 -390.2772 -0.018274629 -0.061826498 -0.024962267 0.031964878 -390.2772 0 1354600 -390.2772 -390.2772 0.0014409569 0.003424165 0.0010253339 -0.00012662835 -390.2772 0 1354635 -390.2772 -390.2772 0.028519731 0.040144818 0.03141852 0.013995854 -390.2772 0 Loop time of 0.508645 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276700929 -390.277204868 -390.277204868 Force two-norm initial, final = 0.244775 6.4845e-05 Force max component initial, final = 0.202667 4.85044e-05 Final line search alpha, max atom move = 1 4.85044e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40616 | 0.40616 | 0.40616 | 0.0 | 79.85 Neigh | 0.028633 | 0.028633 | 0.028633 | 0.0 | 5.63 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 3.59 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.16 Other | | 0.05468 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 85 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354635 -390.2714 -390.2714 74.113005 134.99319 -37.047685 124.39351 -390.2714 0 1354700 -390.27163 -390.27163 -12.521524 1.1826734 -43.435556 4.6883122 -390.27163 0 1354800 -390.27167 -390.27167 2.1769818 1.5526899 3.822504 1.1557517 -390.27167 0 1354900 -390.27168 -390.27168 1.5090335 2.1797787 0.43817972 1.9091421 -390.27168 0 1355000 -390.27168 -390.27168 2.2910151 1.9898357 3.434016 1.4491936 -390.27168 0 1355100 -390.27168 -390.27168 -0.66657927 -0.029308534 -2.00693 0.036500746 -390.27168 0 1355200 -390.27168 -390.27168 -0.13270069 -0.20296639 -0.13854679 -0.056588905 -390.27168 0 1355300 -390.27168 -390.27168 0.023119751 -0.0014864619 0.054644152 0.016201564 -390.27168 0 1355400 -390.27168 -390.27168 0.0061991498 0.0048980641 0.025892924 -0.012193538 -390.27168 0 1355500 -390.27168 -390.27168 0.00046286387 -0.0022345934 0.0032781706 0.00034501442 -390.27168 0 1355600 -390.27168 -390.27168 0.0037898488 0.0028435572 0.0053700023 0.003155987 -390.27168 0 1355700 -390.27168 -390.27168 -0.0026348121 -0.0030528558 -0.0030156312 -0.0018359494 -390.27168 0 1355800 -390.27168 -390.27168 -2.5093184e-05 -4.6229279e-05 -7.432736e-06 -2.1617537e-05 -390.27168 0 1355822 -390.27168 -390.27168 -7.1266254e-07 -7.4126813e-07 -6.7539675e-07 -7.2132273e-07 -390.27168 0 Loop time of 0.848201 on 1 procs for 1187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271397463 -390.271680276 -390.271680276 Force two-norm initial, final = 0.232017 1.58531e-09 Force max component initial, final = 0.163115 8.95692e-10 Final line search alpha, max atom move = 1 8.95692e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68567 | 0.68567 | 0.68567 | 0.0 | 80.84 Neigh | 0.036999 | 0.036999 | 0.036999 | 0.0 | 4.36 Comm | 0.030311 | 0.030311 | 0.030311 | 0.0 | 3.57 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.14 Other | | 0.09383 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 97 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355822 -390.27057 -390.27057 37.040708 69.818207 -21.66457 62.968486 -390.27057 0 1355900 -390.27063 -390.27063 0.77921404 6.4642847 -11.182357 7.0557141 -390.27063 0 1356000 -390.27064 -390.27064 1.0566813 0.20367312 3.0042367 -0.037865964 -390.27064 0 1356100 -390.27064 -390.27064 -0.32997937 0.059396651 -0.58603255 -0.46330222 -390.27064 0 1356200 -390.27064 -390.27064 0.21839133 0.33542033 0.14442408 0.17532958 -390.27064 0 1356300 -390.27064 -390.27064 0.14539448 0.12104754 0.21354766 0.10158825 -390.27064 0 1356347 -390.27064 -390.27064 -0.0071864203 -0.01384798 -0.0063797947 -0.0013314866 -390.27064 0 Loop time of 0.403559 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270570638 -390.27063723 -390.27063723 Force two-norm initial, final = 0.119452 2.69373e-05 Force max component initial, final = 0.0843729 1.67347e-05 Final line search alpha, max atom move = 1 1.67347e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32067 | 0.32067 | 0.32067 | 0.0 | 79.46 Neigh | 0.022613 | 0.022613 | 0.022613 | 0.0 | 5.60 Comm | 0.014675 | 0.014675 | 0.014675 | 0.0 | 3.64 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.14 Other | | 0.04493 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356347 -390.27048 -390.27048 -0.22819884 7.8092465 -9.9225381 1.4286951 -390.27048 0 1356400 -390.27048 -390.27048 0.0012194699 0.0037258343 0.0066955272 -0.0067629517 -390.27048 0 1356500 -390.27048 -390.27048 -0.003246991 -0.0028243964 -0.0028786829 -0.0040378936 -390.27048 0 1356600 -390.27048 -390.27048 -0.011088689 -0.012217876 -0.013986613 -0.0070615778 -390.27048 0 1356700 -390.27048 -390.27048 0.013528653 -0.031822317 0.038871524 0.033536752 -390.27048 0 1356800 -390.27048 -390.27048 -0.0053848835 -0.013447689 -0.0056289634 0.0029220019 -390.27048 0 1356804 -390.27048 -390.27048 0.00028444575 -0.0065428579 0.0022096233 0.0051865718 -390.27048 0 Loop time of 0.336877 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270478738 -390.270478925 -390.270478925 Force two-norm initial, final = 0.015402 1.04813e-05 Force max component initial, final = 0.0119917 7.90715e-06 Final line search alpha, max atom move = 1 7.90715e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2857 | 0.2857 | 0.2857 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011441 | 0.011441 | 0.011441 | 0.0 | 3.40 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.15 Other | | 0.03911 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356804 -390.27102 -390.27102 -27.735978 -33.786624 1.6923546 -51.113664 -390.27102 0 1356900 -390.27107 -390.27107 1.8512951 2.7445362 0.57182272 2.2375265 -390.27107 0 1357000 -390.27107 -390.27107 -1.37813 -0.25468487 -4.3634471 0.48374205 -390.27107 0 1357100 -390.27108 -390.27108 0.014369517 -0.19144526 0.12884151 0.1057123 -390.27108 0 1357200 -390.27108 -390.27108 0.062826854 -0.011623524 0.07835533 0.12174875 -390.27108 0 1357211 -390.27108 -390.27108 -0.017399318 -0.047419344 0.0018443827 -0.0066229917 -390.27108 0 Loop time of 0.293481 on 1 procs for 407 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271021454 -390.271075282 -390.271075282 Force two-norm initial, final = 0.0770364 6.40609e-05 Force max component initial, final = 0.0617723 5.73065e-05 Final line search alpha, max atom move = 1 5.73065e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23597 | 0.23597 | 0.23597 | 0.0 | 80.40 Neigh | 0.015001 | 0.015001 | 0.015001 | 0.0 | 5.11 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 3.56 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.15 Other | | 0.03154 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 37 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357211 -390.27571 -390.27571 -75.518977 -125.38245 15.566999 -116.74148 -390.27571 0 1357300 -390.27596 -390.27596 -1.8413583 -3.8687126 0.35685605 -2.0122184 -390.27596 0 1357400 -390.27597 -390.27597 -0.26019379 -1.1815395 0.95976057 -0.55880241 -390.27597 0 1357500 -390.27597 -390.27597 -1.9991892 -3.3832304 -0.54378781 -2.0705494 -390.27597 0 1357600 -390.27597 -390.27597 -0.064983583 -0.16629111 0.06047417 -0.089133809 -390.27597 0 1357700 -390.27597 -390.27597 -0.47169424 -0.39761413 -0.67172172 -0.34574687 -390.27597 0 1357800 -390.27597 -390.27597 -1.4766318 -1.1940305 -1.7943782 -1.4414867 -390.27597 0 1357900 -390.27597 -390.27597 -0.031001136 -0.011451104 -0.14866264 0.067110337 -390.27597 0 1358000 -390.27597 -390.27597 0.045408403 0.058340247 0.0081751866 0.069709775 -390.27597 0 1358067 -390.27597 -390.27597 -0.0011925278 -0.0029533694 -0.00015411584 -0.00047009804 -390.27597 0 Loop time of 0.570871 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275709337 -390.275974832 -390.275974832 Force two-norm initial, final = 0.213347 3.84285e-06 Force max component initial, final = 0.151522 3.56901e-06 Final line search alpha, max atom move = 1 3.56901e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48473 | 0.48473 | 0.48473 | 0.0 | 84.91 Neigh | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.31 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 3.32 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.15 Other | | 0.0644 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358067 -390.28528 -390.28528 -79.277816 -81.995292 6.9896182 -162.82777 -390.28528 0 1358100 -390.28571 -390.28571 -18.513893 -33.611466 -19.996324 -1.93389 -390.28571 0 1358200 -390.28575 -390.28575 -21.999333 -19.641355 -27.086359 -19.270284 -390.28575 0 1358300 -390.28576 -390.28576 1.165205 4.511984 -0.69033861 -0.3260303 -390.28576 0 1358400 -390.28576 -390.28576 1.7237557 3.0846986 1.1363039 0.95026463 -390.28576 0 1358500 -390.28576 -390.28576 0.085569604 0.048856261 0.11931384 0.088538706 -390.28576 0 1358600 -390.28576 -390.28576 0.025570908 0.16528723 0.042446392 -0.13102089 -390.28576 0 1358700 -390.28576 -390.28576 -0.079953484 -0.11753464 -0.10089875 -0.021427061 -390.28576 0 1358800 -390.28576 -390.28576 0.031197425 0.052139451 0.057757969 -0.016305145 -390.28576 0 1358900 -390.28576 -390.28576 -0.0091263027 -0.020655862 -0.0054373133 -0.0012857329 -390.28576 0 1359000 -390.28576 -390.28576 -0.0055409396 0.0010162261 -0.011212229 -0.0064268161 -390.28576 0 1359013 -390.28576 -390.28576 0.0040450202 0.0094938955 0.0019198297 0.00072133552 -390.28576 0 Loop time of 0.69589 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.28528321 -390.285763853 -390.285763853 Force two-norm initial, final = 0.230981 1.30268e-05 Force max component initial, final = 0.196749 1.14707e-05 Final line search alpha, max atom move = 1 1.14707e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57414 | 0.57414 | 0.57414 | 0.0 | 82.50 Neigh | 0.019337 | 0.019337 | 0.019337 | 0.0 | 2.78 Comm | 0.024189 | 0.024189 | 0.024189 | 0.0 | 3.48 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.14 Other | | 0.07708 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359013 -390.29807 -390.29807 -104.38477 -70.927297 -42.032198 -200.1948 -390.29807 0 1359100 -390.29888 -390.29888 -17.309147 -35.694313 -8.9164006 -7.3167281 -390.29888 0 1359200 -390.2989 -390.2989 1.6560022 3.5492321 0.9855999 0.43317454 -390.2989 0 1359300 -390.29891 -390.29891 0.92201792 0.1483501 1.2903986 1.3273051 -390.29891 0 1359400 -390.29891 -390.29891 -2.4781197 -1.0965391 -3.2649122 -3.0729077 -390.29891 0 1359500 -390.29891 -390.29891 0.85316214 1.5842198 1.3437357 -0.36846905 -390.29891 0 1359600 -390.29891 -390.29891 0.14486303 -0.074336736 0.22514916 0.28377667 -390.29891 0 1359700 -390.29891 -390.29891 -0.012152296 0.020265697 -0.036696724 -0.020025861 -390.29891 0 1359800 -390.29891 -390.29891 -0.079419966 -0.15161093 -0.092466088 0.0058171164 -390.29891 0 1359900 -390.29891 -390.29891 0.004332016 0.0053326894 0.0033848318 0.0042785267 -390.29891 0 1360000 -390.29891 -390.29891 0.0050894439 0.0040508223 0.0050502101 0.0061672994 -390.29891 0 1360100 -390.29891 -390.29891 0.00050113754 0.00092900207 0.00041677382 0.00015763673 -390.29891 0 1360200 -390.29891 -390.29891 0.00028323725 0.00024138249 0.00028663374 0.00032169552 -390.29891 0 1360300 -390.29891 -390.29891 0.00045015997 0.00099625746 0.0002189932 0.00013522925 -390.29891 0 1360400 -390.29891 -390.29891 1.6645127e-05 1.4852402e-05 3.6397316e-05 -1.3143364e-06 -390.29891 0 1360500 -390.29891 -390.29891 -1.4091466e-07 1.0963662e-06 -6.9567978e-07 -8.2343036e-07 -390.29891 0 1360600 -390.29891 -390.29891 -7.9586103e-09 -9.6940844e-09 -9.0543505e-09 -5.1273959e-09 -390.29891 0 1360697 -390.29891 -390.29891 1.0526701e-08 2.1060632e-08 -1.0211306e-09 1.1540603e-08 -390.29891 0 Loop time of 1.27105 on 1 procs for 1684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.298066927 -390.298911975 -390.298911975 Force two-norm initial, final = 0.275732 2.97404e-11 Force max component initial, final = 0.241867 2.54399e-11 Final line search alpha, max atom move = 1 2.54399e-11 Iterations, force evaluations = 1684 3368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 82.53 Neigh | 0.033798 | 0.033798 | 0.033798 | 0.0 | 2.66 Comm | 0.043529 | 0.043529 | 0.043529 | 0.0 | 3.42 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.03 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.15 Other | | 0.1425 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360697 -390.31335 -390.31335 -99.60302 -41.193579 -36.950006 -220.66548 -390.31335 0 1360700 -390.31341 -390.31341 3.083381 -53.898346 -46.482057 109.63055 -390.31341 0 1360800 -390.31445 -390.31445 14.763278 13.163993 18.253106 12.872735 -390.31445 0 1360900 -390.31448 -390.31448 -3.582653 -1.0732503 -5.1332608 -4.5414479 -390.31448 0 1361000 -390.31449 -390.31449 3.805284 1.6483248 5.284596 4.4829313 -390.31449 0 1361100 -390.31449 -390.31449 1.3004488 -2.5771416 3.178212 3.3002759 -390.31449 0 1361200 -390.31449 -390.31449 -1.3597038 -1.5602812 -1.297955 -1.2208751 -390.31449 0 1361300 -390.31449 -390.31449 -0.080647235 -0.094282246 -0.058277977 -0.089381482 -390.31449 0 1361339 -390.31449 -390.31449 0.031470306 0.11556712 0.0093750725 -0.030531274 -390.31449 0 Loop time of 0.486812 on 1 procs for 642 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313348361 -390.314493453 -390.314493453 Force two-norm initial, final = 0.292882 0.000147039 Force max component initial, final = 0.266543 0.000139563 Final line search alpha, max atom move = 1 0.000139563 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38213 | 0.38213 | 0.38213 | 0.0 | 78.50 Neigh | 0.035262 | 0.035262 | 0.035262 | 0.0 | 7.24 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 3.61 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.14 Other | | 0.05102 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361339 -390.33054 -390.33054 -98.887076 -23.604161 -36.458572 -236.59849 -390.33054 0 1361400 -390.33187 -390.33187 -10.762958 -32.136037 -2.1720034 2.0191662 -390.33187 0 1361500 -390.33191 -390.33191 -16.164914 -9.7462517 -20.137113 -18.611378 -390.33191 0 1361600 -390.33192 -390.33192 -3.2717698 -4.5642911 -2.7682591 -2.4827591 -390.33192 0 1361700 -390.33192 -390.33192 0.44168965 2.1311688 -0.80155401 -0.0045458397 -390.33192 0 1361800 -390.33192 -390.33192 0.63584609 0.66346752 0.81459163 0.42947912 -390.33192 0 1361900 -390.33192 -390.33192 0.0067196134 0.0086797827 0.004679434 0.0067996235 -390.33192 0 1362000 -390.33192 -390.33192 0.001140763 0.00058706854 0.0014770053 0.0013582151 -390.33192 0 1362096 -390.33192 -390.33192 -0.00019956108 -0.00084349004 0.0009685312 -0.00072372441 -390.33192 0 Loop time of 0.589489 on 1 procs for 757 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330539653 -390.331918223 -390.331918223 Force two-norm initial, final = 0.311446 1.78858e-06 Force max component initial, final = 0.285729 1.16938e-06 Final line search alpha, max atom move = 1 1.16938e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46167 | 0.46167 | 0.46167 | 0.0 | 78.32 Neigh | 0.042205 | 0.042205 | 0.042205 | 0.0 | 7.16 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 3.64 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.14 Other | | 0.06321 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362096 -390.34893 -390.34893 -94.470772 -4.9328983 -30.540886 -247.93853 -390.34893 0 1362100 -390.34913 -390.34913 151.27308 243.15451 164.49216 46.172565 -390.34913 0 1362200 -390.35065 -390.35065 12.004857 -3.9793935 22.203057 17.790908 -390.35065 0 1362300 -390.35068 -390.35068 1.016713 2.3754846 -0.12511462 0.79976911 -390.35068 0 1362400 -390.35069 -390.35069 0.0057752574 0.92224059 -0.87884843 -0.026066388 -390.35069 0 1362500 -390.35069 -390.35069 0.46369136 1.3033576 0.30512673 -0.21741024 -390.35069 0 1362600 -390.35069 -390.35069 0.019475112 -0.0022375293 0.18596502 -0.12530215 -390.35069 0 1362700 -390.35069 -390.35069 0.0086617939 0.012506882 0.0068811157 0.0065973841 -390.35069 0 1362800 -390.35069 -390.35069 -0.00013823262 -0.0032482793 0.0010280685 0.0018055129 -390.35069 0 1362900 -390.35069 -390.35069 -0.00044925739 -0.0011222108 0.00050295944 -0.00072852081 -390.35069 0 1363000 -390.35069 -390.35069 -0.00073042766 6.3633056e-05 -0.0013691397 -0.00088577633 -390.35069 0 1363100 -390.35069 -390.35069 -0.00091221154 -0.00083352068 -0.00053762326 -0.0013654907 -390.35069 0 1363200 -390.35069 -390.35069 -2.179302e-05 0.00014170454 4.2562755e-05 -0.00024964635 -390.35069 0 1363297 -390.35069 -390.35069 -3.8734287e-07 -3.1809737e-06 1.0030069e-06 1.0159382e-06 -390.35069 0 Loop time of 0.894975 on 1 procs for 1201 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348931234 -390.350686968 -390.350686968 Force two-norm initial, final = 0.326079 4.35615e-09 Force max component initial, final = 0.299364 3.83965e-09 Final line search alpha, max atom move = 1 3.83965e-09 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72411 | 0.72411 | 0.72411 | 0.0 | 80.91 Neigh | 0.038452 | 0.038452 | 0.038452 | 0.0 | 4.30 Comm | 0.031602 | 0.031602 | 0.031602 | 0.0 | 3.53 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.03 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.14 Other | | 0.09932 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363297 -390.36939 -390.36939 -215.27266 -135.43942 -87.740887 -422.63768 -390.36939 0 1363300 -390.36961 -390.36961 102.63233 65.771529 55.074272 187.05119 -390.36961 0 1363400 -390.37305 -390.37305 26.161538 81.606376 15.23656 -18.358321 -390.37305 0 1363500 -390.37316 -390.37316 10.288605 -7.48425 18.912079 19.437986 -390.37316 0 1363600 -390.37318 -390.37318 0.43196712 -0.31318177 1.107044 0.50203913 -390.37318 0 1363700 -390.37319 -390.37319 0.72179135 0.73622409 0.59573604 0.83341392 -390.37319 0 1363800 -390.37319 -390.37319 -0.063817858 0.050375403 -0.067718723 -0.17411025 -390.37319 0 1363900 -390.37319 -390.37319 -0.15708992 -0.52684888 0.017748388 0.037830737 -390.37319 0 1364000 -390.37319 -390.37319 0.019575938 0.0023347843 0.039926847 0.016466183 -390.37319 0 1364100 -390.37319 -390.37319 0.0041749653 0.0036986108 0.033069319 -0.024243034 -390.37319 0 1364200 -390.37319 -390.37319 -0.011818274 -0.017184297 -0.012299352 -0.0059711741 -390.37319 0 1364300 -390.37319 -390.37319 0.00018745103 0.00060986878 -0.00027518248 0.00022766678 -390.37319 0 1364400 -390.37319 -390.37319 -1.0293544e-06 -1.1488164e-06 -1.5081993e-06 -4.3104742e-07 -390.37319 0 1364490 -390.37319 -390.37319 -1.110987e-08 5.1859169e-08 -2.5736879e-08 -5.9451902e-08 -390.37319 0 Loop time of 0.86719 on 1 procs for 1193 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369386449 -390.373187827 -390.373187827 Force two-norm initial, final = 0.567825 1.79887e-10 Force max component initial, final = 0.510185 7.17744e-11 Final line search alpha, max atom move = 1 7.17744e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6766 | 0.6766 | 0.6766 | 0.0 | 78.02 Neigh | 0.069457 | 0.069457 | 0.069457 | 0.0 | 8.01 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 3.61 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.03 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.14 Other | | 0.08833 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 186 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364490 -390.40006 -390.40006 -324.89138 -167.59555 -124.09558 -682.98302 -390.40006 0 1364500 -390.40422 -390.40422 247.78814 306.02659 73.649839 363.68799 -390.40422 0 1364600 -390.40637 -390.40637 36.157419 25.275216 26.288684 56.908358 -390.40637 0 1364700 -390.40656 -390.40656 23.349244 20.983282 29.031809 20.03264 -390.40656 0 1364800 -390.40658 -390.40658 0.72808848 0.5462126 0.50148145 1.1365714 -390.40658 0 1364900 -390.40659 -390.40659 2.8941063 0.88591894 2.9565229 4.839877 -390.40659 0 1365000 -390.40659 -390.40659 -0.16466693 -0.90775694 0.14646775 0.2672884 -390.40659 0 1365100 -390.40659 -390.40659 -0.2903479 -0.4044038 -0.62290577 0.15626588 -390.40659 0 1365200 -390.40659 -390.40659 -0.068897838 -0.10153101 -0.038925429 -0.066237072 -390.40659 0 1365300 -390.40659 -390.40659 -0.2499755 -0.2753078 -0.07665556 -0.39796313 -390.40659 0 1365400 -390.40659 -390.40659 0.021509226 -0.061285209 0.13164549 -0.0058326073 -390.40659 0 1365500 -390.40659 -390.40659 0.0014212489 -0.010464666 -0.021987216 0.036715629 -390.40659 0 1365530 -390.40659 -390.40659 -0.0079592377 -0.017840966 -0.012134367 0.0060976197 -390.40659 0 Loop time of 0.829359 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.400056341 -390.406589379 -390.406589379 Force two-norm initial, final = 0.882387 5.43716e-05 Force max component initial, final = 0.824058 2.15106e-05 Final line search alpha, max atom move = 1 2.15106e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62636 | 0.62636 | 0.62636 | 0.0 | 75.52 Neigh | 0.086945 | 0.086945 | 0.086945 | 0.0 | 10.48 Comm | 0.031055 | 0.031055 | 0.031055 | 0.0 | 3.74 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.13 Other | | 0.08372 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 222 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365530 -390.44132 -390.44132 -303.98226 -127.37347 -96.604841 -687.96847 -390.44132 0 1365600 -390.44778 -390.44778 23.22987 20.249316 16.649751 32.790543 -390.44778 0 1365700 -390.44792 -390.44792 10.227905 11.358005 6.566934 12.758777 -390.44792 0 1365800 -390.44793 -390.44793 -0.25468582 0.38392479 -1.03675 -0.11123228 -390.44793 0 1365900 -390.44793 -390.44793 -1.3420468 -1.7029111 -1.0553746 -1.2678547 -390.44793 0 1366000 -390.44793 -390.44793 -0.087415162 -0.008413539 -0.090504391 -0.16332756 -390.44793 0 1366100 -390.44793 -390.44793 -0.023880535 -0.071840974 0.060852804 -0.060653434 -390.44793 0 1366200 -390.44793 -390.44793 -0.024671881 -0.029505965 -0.022367386 -0.022142294 -390.44793 0 1366201 -390.44793 -390.44793 0.0054847447 0.029760122 -0.011561152 -0.0017447362 -390.44793 0 Loop time of 0.531154 on 1 procs for 671 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441324026 -390.447934792 -390.447934792 Force two-norm initial, final = 0.87497 4.74449e-05 Force max component initial, final = 0.829576 3.58581e-05 Final line search alpha, max atom move = 1 3.58581e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39709 | 0.39709 | 0.39709 | 0.0 | 74.76 Neigh | 0.061502 | 0.061502 | 0.061502 | 0.0 | 11.58 Comm | 0.019729 | 0.019729 | 0.019729 | 0.0 | 3.71 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.13 Other | | 0.05201 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 168 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366201 -390.48601 -390.48601 -283.44965 -114.11792 -82.375005 -653.85602 -390.48601 0 1366300 -390.49206 -390.49206 15.336667 16.067151 18.076284 11.866565 -390.49206 0 1366400 -390.4922 -390.4922 0.38546735 2.0296467 -2.618681 1.7454364 -390.4922 0 1366500 -390.4922 -390.4922 0.13457394 0.11250723 -0.14756154 0.43877614 -390.4922 0 1366600 -390.4922 -390.4922 -0.020161873 -0.037246942 -0.022099376 -0.0011393019 -390.4922 0 1366700 -390.4922 -390.4922 0.0078966812 0.058834457 -0.001569811 -0.033574603 -390.4922 0 1366800 -390.4922 -390.4922 0.00074923479 0.0031378107 -0.0015211513 0.00063104492 -390.4922 0 1366900 -390.4922 -390.4922 -0.011566877 -0.027639382 -0.0055467451 -0.0015145048 -390.4922 0 1366975 -390.4922 -390.4922 0.00016024129 0.00017893016 -0.0010968203 0.001398614 -390.4922 0 Loop time of 0.605297 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486010131 -390.49219952 -390.49219952 Force two-norm initial, final = 0.829584 3.94594e-06 Force max component initial, final = 0.788026 1.68612e-06 Final line search alpha, max atom move = 1 1.68612e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46599 | 0.46599 | 0.46599 | 0.0 | 76.99 Neigh | 0.0555 | 0.0555 | 0.0555 | 0.0 | 9.17 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 3.64 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.13 Other | | 0.06086 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 156 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366975 -390.53085 -390.53085 -293.38313 -168.74094 -110.51052 -600.89794 -390.53085 0 1367000 -390.53533 -390.53533 -27.409508 -28.414472 12.997684 -66.811737 -390.53533 0 1367100 -390.53598 -390.53598 -20.760235 -23.099126 -24.009362 -15.172217 -390.53598 0 1367200 -390.53601 -390.53601 2.2417478 2.8654399 0.6663754 3.193428 -390.53601 0 1367300 -390.53601 -390.53601 -0.71463818 -0.79083928 0.483304 -1.8363793 -390.53601 0 1367400 -390.53601 -390.53601 -1.3247614 -0.016839993 -2.6999011 -1.257543 -390.53601 0 1367500 -390.53601 -390.53601 0.11703771 0.14700534 0.10916237 0.094945431 -390.53601 0 1367600 -390.53601 -390.53601 0.0069768205 0.0052175521 -0.0016488351 0.017361744 -390.53601 0 1367700 -390.53601 -390.53601 3.3886634e-05 -0.00087006399 0.00030229886 0.00066942504 -390.53601 0 1367800 -390.53601 -390.53601 -1.1550235e-06 7.9724004e-07 3.1321354e-07 -4.5755242e-06 -390.53601 0 1367900 -390.53601 -390.53601 7.3874578e-09 1.3961399e-08 5.663191e-09 2.5377835e-09 -390.53601 0 1367973 -390.53601 -390.53601 -1.3214947e-09 -2.8418703e-09 5.6915913e-10 -1.6917731e-09 -390.53601 0 Loop time of 0.815631 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530850525 -390.536007571 -390.536007571 Force two-norm initial, final = 0.786292 5.13311e-12 Force max component initial, final = 0.723834 3.42122e-12 Final line search alpha, max atom move = 1 3.42122e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63528 | 0.63528 | 0.63528 | 0.0 | 77.89 Neigh | 0.064243 | 0.064243 | 0.064243 | 0.0 | 7.88 Comm | 0.029253 | 0.029253 | 0.029253 | 0.0 | 3.59 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.13 Other | | 0.08556 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 160 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367973 -390.56945 -390.56945 -222.6221 -137.21204 -72.472359 -458.18192 -390.56945 0 1368000 -390.57188 -390.57188 68.73067 137.77193 171.77148 -103.3514 -390.57188 0 1368100 -390.57236 -390.57236 -1.6963797 -2.6614267 -1.2483819 -1.1793305 -390.57236 0 1368200 -390.57238 -390.57238 -1.5035046 -1.1340323 -2.6113958 -0.76508583 -390.57238 0 1368300 -390.57238 -390.57238 -2.1383138 0.3643486 -0.6280965 -6.1511934 -390.57238 0 1368400 -390.57238 -390.57238 0.0027201939 -0.086598748 0.025093311 0.06966602 -390.57238 0 1368500 -390.57238 -390.57238 0.10156414 0.088572316 0.14181893 0.074301169 -390.57238 0 1368600 -390.57238 -390.57238 0.016749634 0.011704494 0.003960635 0.034583775 -390.57238 0 1368700 -390.57238 -390.57238 0.0069222297 0.006926599 0.0073199406 0.0065201494 -390.57238 0 1368797 -390.57238 -390.57238 -0.00044204248 0.0014001648 0.00058627668 -0.0033125689 -390.57238 0 Loop time of 0.651634 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.569452602 -390.572380713 -390.572380713 Force two-norm initial, final = 0.600416 4.43243e-06 Force max component initial, final = 0.551665 3.98917e-06 Final line search alpha, max atom move = 1 3.98917e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50331 | 0.50331 | 0.50331 | 0.0 | 77.24 Neigh | 0.056325 | 0.056325 | 0.056325 | 0.0 | 8.64 Comm | 0.023794 | 0.023794 | 0.023794 | 0.0 | 3.65 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.13 Other | | 0.06717 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368797 -390.59348 -390.59348 -143.40369 -115.81858 -34.513588 -279.87889 -390.59348 0 1368800 -390.59355 -390.59355 -70.661185 -73.574257 -78.19947 -60.209827 -390.59355 0 1368900 -390.59448 -390.59448 4.1466769 11.941244 0.37349158 0.12529494 -390.59448 0 1369000 -390.59449 -390.59449 0.29473607 0.71746478 0.54550828 -0.37876486 -390.59449 0 1369100 -390.59449 -390.59449 -0.025590524 -0.025350717 -0.056192229 0.0047713736 -390.59449 0 1369200 -390.59449 -390.59449 -0.0013465686 -0.0035327416 0.0003450737 -0.00085203794 -390.59449 0 1369300 -390.59449 -390.59449 0.013167779 0.011148512 0.010826926 0.017527899 -390.59449 0 1369396 -390.59449 -390.59449 0.0076988346 0.0052503744 0.0072861065 0.010560023 -390.59449 0 Loop time of 0.461996 on 1 procs for 599 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.59347614 -390.594488974 -390.594488974 Force two-norm initial, final = 0.377495 2.06114e-05 Force max component initial, final = 0.336878 1.27116e-05 Final line search alpha, max atom move = 1 1.27116e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36284 | 0.36284 | 0.36284 | 0.0 | 78.54 Neigh | 0.033481 | 0.033481 | 0.033481 | 0.0 | 7.25 Comm | 0.01662 | 0.01662 | 0.01662 | 0.0 | 3.60 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.14 Other | | 0.04831 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 87 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369396 -390.59933 -390.59933 -52.770178 -87.221875 4.5824499 -75.671109 -390.59933 0 1369400 -390.59934 -390.59934 -17.785495 -40.194227 15.886124 -29.048383 -390.59934 0 1369500 -390.5994 -390.5994 1.3189954 2.2178995 -0.11693723 1.8560238 -390.5994 0 1369600 -390.5994 -390.5994 -0.052954485 -0.2251874 0.022021565 0.044302384 -390.5994 0 1369700 -390.5994 -390.5994 0.2134777 0.69784986 0.098387992 -0.15580475 -390.5994 0 1369800 -390.5994 -390.5994 8.3436432e-05 -0.0031147382 0.0026942373 0.00067081018 -390.5994 0 1369900 -390.5994 -390.5994 0.00014744277 0.00017733124 0.00014772243 0.00011727465 -390.5994 0 1369988 -390.5994 -390.5994 5.642111e-07 1.5456864e-06 4.5493905e-07 -3.0799216e-07 -390.5994 0 Loop time of 0.439478 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.599331416 -390.599396598 -390.599396598 Force two-norm initial, final = 0.140774 5.3064e-09 Force max component initial, final = 0.104963 1.86012e-09 Final line search alpha, max atom move = 1 1.86012e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36446 | 0.36446 | 0.36446 | 0.0 | 82.93 Neigh | 0.0096235 | 0.0096235 | 0.0096235 | 0.0 | 2.19 Comm | 0.014865 | 0.014865 | 0.014865 | 0.0 | 3.38 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.14 Other | | 0.0498 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369988 -390.58823 -390.58823 36.483644 -51.063248 35.390843 125.12334 -390.58823 0 1370000 -390.58843 -390.58843 4.7374589 -26.056544 5.3593725 34.909548 -390.58843 0 1370100 -390.58849 -390.58849 2.6491822 7.1127693 -0.15367295 0.98845017 -390.58849 0 1370200 -390.58849 -390.58849 -0.1397402 -1.2246448 1.8187071 -1.0132829 -390.58849 0 1370300 -390.58849 -390.58849 -0.44595429 -0.5057895 -0.35637687 -0.47569649 -390.58849 0 1370400 -390.58849 -390.58849 -0.035218962 -0.060537075 0.021078528 -0.06619834 -390.58849 0 1370500 -390.58849 -390.58849 -0.010917798 -0.02266881 0.0015626294 -0.011647214 -390.58849 0 1370600 -390.58849 -390.58849 -0.0030216093 0.00080100896 -0.0087267904 -0.0011390464 -390.58849 0 1370700 -390.58849 -390.58849 -0.036252756 -0.040264587 -0.034642948 -0.033850734 -390.58849 0 1370800 -390.58849 -390.58849 -0.00092565422 0.00044494899 -0.00046374088 -0.0027581708 -390.58849 0 1370900 -390.58849 -390.58849 0.00057826476 0.00091271844 0.00071309673 0.00010897911 -390.58849 0 1371000 -390.58849 -390.58849 -0.00015912967 0.00011877558 -6.2921038e-05 -0.00053324355 -390.58849 0 1371100 -390.58849 -390.58849 0.00010069597 9.2209272e-05 0.00012227813 8.7600518e-05 -390.58849 0 1371165 -390.58849 -390.58849 5.5050832e-08 -4.5101968e-06 6.5923136e-06 -1.9169643e-06 -390.58849 0 Loop time of 0.830278 on 1 procs for 1177 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.588233704 -390.588493354 -390.588493354 Force two-norm initial, final = 0.174249 9.98398e-09 Force max component initial, final = 0.150562 7.93289e-09 Final line search alpha, max atom move = 1 7.93289e-09 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68762 | 0.68762 | 0.68762 | 0.0 | 82.82 Neigh | 0.021294 | 0.021294 | 0.021294 | 0.0 | 2.56 Comm | 0.028586 | 0.028586 | 0.028586 | 0.0 | 3.44 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.03 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.14 Other | | 0.09134 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371165 -390.56552 -390.56552 102.93638 -12.125446 54.085585 266.84899 -390.56552 0 1371200 -390.56645 -390.56645 15.598427 -8.0350527 36.966976 17.863358 -390.56645 0 1371300 -390.5665 -390.5665 -1.7758789 -1.9852588 -1.8266768 -1.5157012 -390.5665 0 1371400 -390.56651 -390.56651 0.29541084 0.76409704 0.28540626 -0.16327077 -390.56651 0 1371500 -390.56651 -390.56651 0.96491011 1.2434619 0.46245004 1.1888184 -390.56651 0 1371600 -390.56651 -390.56651 0.0063997456 -0.014899571 -0.02534316 0.059441969 -390.56651 0 1371700 -390.56651 -390.56651 -0.12804582 -0.083510864 -0.17929855 -0.12132804 -390.56651 0 1371715 -390.56651 -390.56651 -0.0051581258 0.02335987 -0.047544323 0.0087100752 -390.56651 0 Loop time of 0.401666 on 1 procs for 550 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.565519538 -390.566509388 -390.566509388 Force two-norm initial, final = 0.340712 7.45417e-05 Force max component initial, final = 0.321126 5.7225e-05 Final line search alpha, max atom move = 1 5.7225e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31965 | 0.31965 | 0.31965 | 0.0 | 79.58 Neigh | 0.024782 | 0.024782 | 0.024782 | 0.0 | 6.17 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 3.55 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.14 Other | | 0.04229 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371715 -390.53737 -390.53737 159.18542 40.215389 71.643227 365.69764 -390.53737 0 1371800 -390.53891 -390.53891 -9.061859 -14.289341 -15.465155 2.5689194 -390.53891 0 1371900 -390.53894 -390.53894 1.2709929 0.73768412 1.5234479 1.5518467 -390.53894 0 1372000 -390.53894 -390.53894 -0.79648344 -0.24577827 -1.7206911 -0.42298092 -390.53894 0 1372100 -390.53894 -390.53894 -0.10791926 -0.11125566 -0.075932576 -0.13656954 -390.53894 0 1372200 -390.53894 -390.53894 0.034895583 0.027594116 0.0079918755 0.069100758 -390.53894 0 1372300 -390.53894 -390.53894 0.024177318 0.062029043 0.0066032915 0.0038996196 -390.53894 0 1372348 -390.53894 -390.53894 0.014425364 0.0035821286 0.011719159 0.027974803 -390.53894 0 Loop time of 0.493778 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.537371864 -390.538943038 -390.538943038 Force two-norm initial, final = 0.467128 4.06209e-05 Force max component initial, final = 0.440147 3.36646e-05 Final line search alpha, max atom move = 1 3.36646e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37491 | 0.37491 | 0.37491 | 0.0 | 75.93 Neigh | 0.050137 | 0.050137 | 0.050137 | 0.0 | 10.15 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 3.70 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.13 Other | | 0.04973 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372348 -390.50909 -390.50909 186.767 94.268985 69.70658 396.32543 -390.50909 0 1372400 -390.51076 -390.51076 -16.080529 11.159414 -47.998442 -11.402557 -390.51076 0 1372500 -390.51087 -390.51087 -6.0091054 -8.6044129 -3.5002677 -5.9226355 -390.51087 0 1372600 -390.51088 -390.51088 0.70547167 1.3590791 0.82122695 -0.063891058 -390.51088 0 1372700 -390.51088 -390.51088 0.54912807 1.1663114 0.75045344 -0.2693806 -390.51088 0 1372800 -390.51088 -390.51088 1.2182104 0.25640698 1.9370251 1.4611991 -390.51088 0 1372900 -390.51088 -390.51088 0.022716062 0.055681573 0.045693912 -0.033227299 -390.51088 0 1372962 -390.51088 -390.51088 -0.019212082 -0.036005055 -0.018314584 -0.0033166081 -390.51088 0 Loop time of 0.468994 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50909384 -390.510876755 -390.510876755 Force two-norm initial, final = 0.513576 5.6318e-05 Force max component initial, final = 0.477118 4.3355e-05 Final line search alpha, max atom move = 1 4.3355e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37646 | 0.37646 | 0.37646 | 0.0 | 80.27 Neigh | 0.02501 | 0.02501 | 0.02501 | 0.0 | 5.33 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 3.50 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.14 Other | | 0.05033 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372962 -390.48438 -390.48438 200.68902 156.26955 60.440442 385.35708 -390.48438 0 1373000 -390.48606 -390.48606 21.175948 55.231539 -44.456134 52.752439 -390.48606 0 1373100 -390.48619 -390.48619 -10.293117 -17.853689 -0.13191959 -12.893741 -390.48619 0 1373200 -390.4862 -390.4862 -1.7161959 -0.87147697 -3.181089 -1.0960216 -390.4862 0 1373300 -390.4862 -390.4862 -0.50435923 -0.52462204 -0.38016915 -0.6082865 -390.4862 0 1373400 -390.4862 -390.4862 0.10704653 0.11855733 0.17033189 0.032250379 -390.4862 0 1373500 -390.4862 -390.4862 0.0040960894 0.0057890623 0.014052392 -0.0075531858 -390.4862 0 1373577 -390.4862 -390.4862 -0.0013282041 -0.0017211902 -0.0027087315 0.00044530961 -390.4862 0 Loop time of 0.482897 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484383373 -390.486202212 -390.486202212 Force two-norm initial, final = 0.520542 1.40177e-05 Force max component initial, final = 0.464025 4.30621e-06 Final line search alpha, max atom move = 1 4.30621e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36682 | 0.36682 | 0.36682 | 0.0 | 75.96 Neigh | 0.04901 | 0.04901 | 0.04901 | 0.0 | 10.15 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 3.69 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04852 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373577 -390.46632 -390.46632 215.22684 231.73573 57.164842 356.77994 -390.46632 0 1373600 -390.46772 -390.46772 -2.7895469 2.7953417 -20.260032 9.0960501 -390.46772 0 1373700 -390.46796 -390.46796 3.8252327 0.41416512 11.717988 -0.65645559 -390.46796 0 1373800 -390.46797 -390.46797 -0.88668701 -1.4834417 -3.4316264 2.255007 -390.46797 0 1373900 -390.46798 -390.46798 -0.46387189 -0.39620641 -0.24982587 -0.74558337 -390.46798 0 1374000 -390.46798 -390.46798 0.031544503 0.107701 0.0084746937 -0.021542184 -390.46798 0 1374100 -390.46798 -390.46798 -0.03399464 -0.11667977 -0.20026399 0.21495983 -390.46798 0 1374200 -390.46798 -390.46798 -0.030891416 -0.047485212 -0.046826451 0.0016374164 -390.46798 0 1374262 -390.46798 -390.46798 -0.010293832 0.00093849571 -0.018608258 -0.013211733 -390.46798 0 Loop time of 0.532733 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466315161 -390.467975962 -390.467975962 Force two-norm initial, final = 0.528554 2.78365e-05 Force max component initial, final = 0.429739 2.24264e-05 Final line search alpha, max atom move = 1 2.24264e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41699 | 0.41699 | 0.41699 | 0.0 | 78.27 Neigh | 0.039978 | 0.039978 | 0.039978 | 0.0 | 7.50 Comm | 0.019266 | 0.019266 | 0.019266 | 0.0 | 3.62 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.13 Other | | 0.05565 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 117 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374262 -390.4549 -390.4549 144.6227 127.49895 29.537132 276.83203 -390.4549 0 1374300 -390.45572 -390.45572 -21.672958 -49.01307 0.60886232 -16.614665 -390.45572 0 1374400 -390.45581 -390.45581 -0.049757897 1.5102854 -6.6713146 5.0117555 -390.45581 0 1374500 -390.45582 -390.45582 -0.94076154 1.2407942 -5.1611253 1.0980466 -390.45582 0 1374600 -390.45582 -390.45582 -0.1171306 -0.21400274 0.026199193 -0.16358826 -390.45582 0 1374700 -390.45582 -390.45582 0.060252105 -0.022750045 0.075161019 0.12834534 -390.45582 0 1374800 -390.45582 -390.45582 0.066224551 0.07743421 -0.010388221 0.13162767 -390.45582 0 1374900 -390.45582 -390.45582 -0.010775615 -0.010577882 -0.015364602 -0.0063843605 -390.45582 0 1375000 -390.45582 -390.45582 -0.0027287487 0.00134028 -0.0015387198 -0.0079878065 -390.45582 0 1375100 -390.45582 -390.45582 -3.2026986e-05 -2.0653915e-05 -3.6678214e-05 -3.874883e-05 -390.45582 0 1375200 -390.45582 -390.45582 2.8991472e-05 2.1991845e-05 2.6134273e-05 3.8848297e-05 -390.45582 0 1375298 -390.45582 -390.45582 -9.76739e-07 -3.1725962e-06 -3.1640186e-07 5.587811e-07 -390.45582 0 Loop time of 0.832386 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454899975 -390.455824193 -390.455824193 Force two-norm initial, final = 0.377149 5.17747e-09 Force max component initial, final = 0.333551 3.82319e-09 Final line search alpha, max atom move = 1 3.82319e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67066 | 0.67066 | 0.67066 | 0.0 | 80.57 Neigh | 0.039595 | 0.039595 | 0.039595 | 0.0 | 4.76 Comm | 0.029306 | 0.029306 | 0.029306 | 0.0 | 3.52 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.14 Other | | 0.09142 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375298 -390.44763 -390.44763 127.96131 148.19035 19.619521 216.07407 -390.44763 0 1375300 -390.44767 -390.44767 5.4825886 -15.037602 43.210407 -11.725039 -390.44767 0 1375400 -390.44817 -390.44817 4.7391245 19.540491 2.1149741 -7.4380913 -390.44817 0 1375500 -390.44819 -390.44819 -0.97851227 -1.6016388 -0.70509244 -0.62880555 -390.44819 0 1375600 -390.4482 -390.4482 -6.828853 -5.3105763 -10.670303 -4.5056802 -390.4482 0 1375700 -390.4482 -390.4482 0.63310165 0.37291788 1.1092998 0.41708732 -390.4482 0 1375800 -390.4482 -390.4482 0.038598884 -0.0018279586 0.12640905 -0.008784436 -390.4482 0 1375900 -390.4482 -390.4482 -0.25516682 -0.35887217 -0.2502156 -0.15641268 -390.4482 0 1376000 -390.4482 -390.4482 0.014033631 0.00036575837 0.031985684 0.0097494489 -390.4482 0 1376100 -390.4482 -390.4482 0.018190683 -0.043114372 -0.016951874 0.11463829 -390.4482 0 1376200 -390.4482 -390.4482 0.020483977 0.033854773 0.01014018 0.017456978 -390.4482 0 1376300 -390.4482 -390.4482 0.00099033159 -0.0040847467 -0.00080515682 0.0078608983 -390.4482 0 1376400 -390.4482 -390.4482 5.8081691e-05 -0.00099494521 0.0015664237 -0.00039723346 -390.4482 0 1376500 -390.4482 -390.4482 -3.4719742e-07 -5.8527626e-06 3.4854721e-06 1.3256982e-06 -390.4482 0 1376600 -390.4482 -390.4482 7.2098232e-07 8.1537093e-07 1.0761361e-06 2.7143996e-07 -390.4482 0 1376700 -390.4482 -390.4482 1.4203171e-08 2.8029753e-08 2.8405984e-08 -1.3826224e-08 -390.4482 0 1376721 -390.4482 -390.4482 7.4787729e-10 -4.8624894e-10 -3.0955396e-09 5.8254204e-09 -390.4482 0 Loop time of 1.0605 on 1 procs for 1423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.447632921 -390.448198727 -390.448198727 Force two-norm initial, final = 0.321545 1.02531e-11 Force max component initial, final = 0.260409 7.02063e-12 Final line search alpha, max atom move = 1 7.02063e-12 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86357 | 0.86357 | 0.86357 | 0.0 | 81.43 Neigh | 0.042485 | 0.042485 | 0.042485 | 0.0 | 4.01 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 3.47 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.03 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.14 Other | | 0.1159 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376721 -390.44212 -390.44212 39.289003 6.4104724 0.29043435 111.1661 -390.44212 0 1376800 -390.44221 -390.44221 4.1593753 3.9258393 4.0827598 4.4695268 -390.44221 0 1376900 -390.44221 -390.44221 0.50331589 1.2746576 -0.71872845 0.95401856 -390.44221 0 1377000 -390.44222 -390.44222 0.48613263 0.20363746 0.99990276 0.25485767 -390.44222 0 1377100 -390.44222 -390.44222 -0.0081768295 -0.086106455 0.13395014 -0.07237417 -390.44222 0 1377200 -390.44222 -390.44222 0.022438885 -0.019716148 0.080676338 0.0063564654 -390.44222 0 1377300 -390.44222 -390.44222 -0.21763268 -0.056073607 -0.35487951 -0.24194493 -390.44222 0 1377400 -390.44222 -390.44222 -0.082837033 -0.032691859 -0.10902062 -0.10679862 -390.44222 0 1377500 -390.44222 -390.44222 -0.033536069 -0.03971466 -0.0093692546 -0.051524294 -390.44222 0 1377600 -390.44222 -390.44222 -0.0057047805 -0.00936686 -0.0031049041 -0.0046425773 -390.44222 0 1377700 -390.44222 -390.44222 -0.001116162 0.0018217478 -0.0025712361 -0.0025989977 -390.44222 0 1377800 -390.44222 -390.44222 -0.0010759379 -0.0035335674 0.005559235 -0.0052534813 -390.44222 0 1377884 -390.44222 -390.44222 1.5511085e-05 -4.5660851e-06 4.6127402e-05 4.9719372e-06 -390.44222 0 Loop time of 0.819508 on 1 procs for 1163 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.442120518 -390.442218333 -390.442218333 Force two-norm initial, final = 0.135539 6.3525e-08 Force max component initial, final = 0.134006 5.56102e-08 Final line search alpha, max atom move = 1 5.56102e-08 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66949 | 0.66949 | 0.66949 | 0.0 | 81.69 Neigh | 0.03012 | 0.03012 | 0.03012 | 0.0 | 3.68 Comm | 0.028546 | 0.028546 | 0.028546 | 0.0 | 3.48 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.14 Other | | 0.08998 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377884 -390.43632 -390.43632 35.396071 14.204488 0.89277053 91.090955 -390.43632 0 1377900 -390.43636 -390.43636 -5.6998087 0.49622163 -12.255182 -5.3404652 -390.43636 0 1378000 -390.4364 -390.4364 2.9564865 2.2862456 4.6846567 1.8985572 -390.4364 0 1378100 -390.43641 -390.43641 1.3760317 0.78532216 2.5730115 0.76976132 -390.43641 0 1378200 -390.43641 -390.43641 0.92323767 -0.12753619 3.0401569 -0.14290767 -390.43641 0 1378300 -390.43641 -390.43641 0.48760535 0.91546892 0.099853156 0.44749397 -390.43641 0 1378400 -390.43641 -390.43641 -0.044153079 0.0030730582 0.083971993 -0.21950429 -390.43641 0 1378500 -390.43641 -390.43641 -0.020716671 -0.029924089 0.00048274499 -0.03270867 -390.43641 0 1378600 -390.43641 -390.43641 0.0028766397 0.005903592 0.0067003493 -0.0039740224 -390.43641 0 1378700 -390.43641 -390.43641 0.00093551302 0.00023806125 8.2869271e-05 0.0024856085 -390.43641 0 1378773 -390.43641 -390.43641 -0.0030980769 -0.0023481434 -0.0047904307 -0.0021556565 -390.43641 0 Loop time of 0.641042 on 1 procs for 889 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436318161 -390.436409659 -390.436409659 Force two-norm initial, final = 0.11162 7.21546e-06 Force max component initial, final = 0.109813 5.77598e-06 Final line search alpha, max atom move = 1 5.77598e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52047 | 0.52047 | 0.52047 | 0.0 | 81.19 Neigh | 0.027065 | 0.027065 | 0.027065 | 0.0 | 4.22 Comm | 0.022697 | 0.022697 | 0.022697 | 0.0 | 3.54 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.14 Other | | 0.06972 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378773 -390.43188 -390.43188 -23.423097 -99.24532 -6.2216482 35.197678 -390.43188 0 1378800 -390.43197 -390.43197 1.0045041 0.51815798 0.87534965 1.6200048 -390.43197 0 1378900 -390.43197 -390.43197 -1.1608741 0.63180662 -1.3405062 -2.7739227 -390.43197 0 1379000 -390.43197 -390.43197 -0.090641072 -0.079092047 -0.1133193 -0.079511868 -390.43197 0 1379100 -390.43197 -390.43197 0.12672206 0.048507725 -0.019342623 0.35100107 -390.43197 0 1379200 -390.43197 -390.43197 0.013270575 0.053782084 -0.0057794408 -0.008190919 -390.43197 0 1379255 -390.43197 -390.43197 -0.042891645 -0.047273404 -0.068373595 -0.013027937 -390.43197 0 Loop time of 0.353781 on 1 procs for 482 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431879589 -390.43196784 -390.43196784 Force two-norm initial, final = 0.130531 0.000101685 Force max component initial, final = 0.11966 8.24341e-05 Final line search alpha, max atom move = 1 8.24341e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29431 | 0.29431 | 0.29431 | 0.0 | 83.19 Neigh | 0.0072494 | 0.0072494 | 0.0072494 | 0.0 | 2.05 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 3.40 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.16 Other | | 0.03955 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379255 -390.43174 -390.43174 -31.126131 -108.70883 -3.967089 19.29753 -390.43174 0 1379300 -390.4319 -390.4319 -2.2879552 -3.3817994 0.8352964 -4.3173626 -390.4319 0 1379400 -390.4319 -390.4319 2.8283159 0.54770072 7.5991232 0.33812395 -390.4319 0 1379500 -390.4319 -390.4319 -0.016879856 -0.051526561 0.072053784 -0.07116679 -390.4319 0 1379600 -390.4319 -390.4319 -0.16484905 -0.21936999 -0.11364065 -0.16153652 -390.4319 0 1379644 -390.4319 -390.4319 0.014153117 1.2794371e-05 0.021120795 0.021325763 -390.4319 0 Loop time of 0.297086 on 1 procs for 389 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431737025 -390.43189971 -390.43189971 Force two-norm initial, final = 0.140533 4.07808e-05 Force max component initial, final = 0.131066 2.57073e-05 Final line search alpha, max atom move = 1 2.57073e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24514 | 0.24514 | 0.24514 | 0.0 | 82.52 Neigh | 0.008245 | 0.008245 | 0.008245 | 0.0 | 2.78 Comm | 0.010219 | 0.010219 | 0.010219 | 0.0 | 3.44 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.14 Other | | 0.03297 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379644 -390.43669 -390.43669 -85.370801 -190.68699 -18.65159 -46.773823 -390.43669 0 1379700 -390.43719 -390.43719 -8.0654247 12.317539 -38.241839 1.7280257 -390.43719 0 1379800 -390.4372 -390.4372 1.5950367 3.1126654 -0.85062835 2.5230731 -390.4372 0 1379900 -390.43721 -390.43721 0.44068224 0.47969545 0.39926997 0.4430813 -390.43721 0 1380000 -390.43721 -390.43721 0.69403282 0.65295376 0.79102786 0.63811683 -390.43721 0 1380100 -390.43721 -390.43721 0.036467826 0.016089003 0.068465999 0.024848476 -390.43721 0 1380200 -390.43721 -390.43721 0.011511291 0.16033865 0.16364278 -0.28944755 -390.43721 0 1380300 -390.43721 -390.43721 0.0063098545 0.0053870685 0.017726971 -0.0041844758 -390.43721 0 1380309 -390.43721 -390.43721 -0.025081012 -0.01441963 -0.045944339 -0.014879068 -390.43721 0 Loop time of 0.491673 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436693036 -390.437211071 -390.437211071 Force two-norm initial, final = 0.246925 7.0757e-05 Force max component initial, final = 0.229882 5.53727e-05 Final line search alpha, max atom move = 1 5.53727e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39662 | 0.39662 | 0.39662 | 0.0 | 80.67 Neigh | 0.024219 | 0.024219 | 0.024219 | 0.0 | 4.93 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 3.49 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.14 Other | | 0.05282 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380309 -390.44786 -390.44786 -133.27431 -172.2024 -40.540579 -187.07996 -390.44786 0 1380400 -390.44878 -390.44878 -4.1873347 2.2231196 -18.032659 3.2475352 -390.44878 0 1380500 -390.4488 -390.4488 -2.86938 -3.9637868 -4.4094446 -0.23490842 -390.4488 0 1380600 -390.4488 -390.4488 -0.33166555 -0.1678686 -0.69190829 -0.13521975 -390.4488 0 1380700 -390.4488 -390.4488 -0.069343358 0.042350409 -0.067713627 -0.18266685 -390.4488 0 1380800 -390.4488 -390.4488 -0.1915821 -0.45531887 0.16611051 -0.28553794 -390.4488 0 1380900 -390.4488 -390.4488 0.020622789 0.026340338 0.029378279 0.0061497521 -390.4488 0 1381000 -390.4488 -390.4488 0.0007432512 0.010938775 -0.0088124706 0.00010344898 -390.4488 0 1381064 -390.4488 -390.4488 0.0013359698 0.0017542267 0.0025651959 -0.00031151333 -390.4488 0 Loop time of 0.535306 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.447862983 -390.448802803 -390.448802803 Force two-norm initial, final = 0.322374 4.04527e-06 Force max component initial, final = 0.225483 3.09083e-06 Final line search alpha, max atom move = 1 3.09083e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43352 | 0.43352 | 0.43352 | 0.0 | 80.99 Neigh | 0.025248 | 0.025248 | 0.025248 | 0.0 | 4.72 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 3.51 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.13 Other | | 0.05691 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381064 -390.46306 -390.46306 -94.356444 -101.37277 -28.337251 -153.35931 -390.46306 0 1381100 -390.46385 -390.46385 11.152731 12.383691 11.390104 9.6843977 -390.46385 0 1381200 -390.46391 -390.46391 -0.34584356 2.1542867 -2.63384 -0.55797737 -390.46391 0 1381300 -390.46392 -390.46392 -0.086219211 0.025756441 -0.1482568 -0.13615727 -390.46392 0 1381400 -390.46392 -390.46392 0.0015655306 0.29737545 -0.50856794 0.21588908 -390.46392 0 1381500 -390.46392 -390.46392 0.019845989 0.065856508 0.070860118 -0.07717866 -390.46392 0 1381600 -390.46392 -390.46392 0.0011322168 0.023808611 -0.02603454 0.0056225793 -390.46392 0 1381700 -390.46392 -390.46392 -0.0071128882 -0.016141394 -0.02004947 0.014852199 -390.46392 0 1381774 -390.46392 -390.46392 -0.035335343 -0.01718336 -0.038545959 -0.050276709 -390.46392 0 Loop time of 0.52158 on 1 procs for 710 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463057345 -390.463923519 -390.463923519 Force two-norm initial, final = 0.239034 7.92712e-05 Force max component initial, final = 0.1848 6.05846e-05 Final line search alpha, max atom move = 1 6.05846e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42956 | 0.42956 | 0.42956 | 0.0 | 82.36 Neigh | 0.015829 | 0.015829 | 0.015829 | 0.0 | 3.03 Comm | 0.017915 | 0.017915 | 0.017915 | 0.0 | 3.43 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.15 Other | | 0.05734 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381774 -390.47901 -390.47901 -59.308544 -42.686025 -19.869052 -115.37055 -390.47901 0 1381800 -390.47962 -390.47962 2.4083801 4.2125812 5.4026372 -2.3900782 -390.47962 0 1381900 -390.47968 -390.47968 -3.7435886 -2.9956647 -4.2282898 -4.0068114 -390.47968 0 1382000 -390.47969 -390.47969 1.0895797 0.45556085 1.5662843 1.2468938 -390.47969 0 1382100 -390.47969 -390.47969 -1.0260321 -1.2376412 -0.56198288 -1.2784721 -390.47969 0 1382200 -390.47969 -390.47969 -0.074844215 0.074991863 -0.1715296 -0.12799491 -390.47969 0 1382300 -390.47969 -390.47969 2.8252547e-05 -0.0084973996 -0.027999509 0.036581666 -390.47969 0 1382388 -390.47969 -390.47969 -0.012071652 -0.0001099399 -0.0030399216 -0.033065095 -390.47969 0 Loop time of 0.455815 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479011976 -390.479686223 -390.479686223 Force two-norm initial, final = 0.168748 4.39705e-05 Force max component initial, final = 0.138995 3.98374e-05 Final line search alpha, max atom move = 1 3.98374e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36486 | 0.36486 | 0.36486 | 0.0 | 80.05 Neigh | 0.024283 | 0.024283 | 0.024283 | 0.0 | 5.33 Comm | 0.016198 | 0.016198 | 0.016198 | 0.0 | 3.55 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.13 Other | | 0.04972 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382388 -390.49274 -390.49274 -49.756252 -12.606393 -13.490724 -123.17164 -390.49274 0 1382400 -390.49313 -390.49313 71.980318 87.025428 175.7286 -46.813073 -390.49313 0 1382500 -390.49335 -390.49335 -5.8317969 10.944551 -20.522167 -7.9177743 -390.49335 0 1382600 -390.49338 -390.49338 0.10215889 -1.283392 1.5026079 0.087260805 -390.49338 0 1382700 -390.49338 -390.49338 -0.51907168 -0.46975077 -0.57082263 -0.51664164 -390.49338 0 1382800 -390.49338 -390.49338 -1.3901166 0.31359057 -2.2125038 -2.2714365 -390.49338 0 1382900 -390.49338 -390.49338 0.011119018 -0.0046878915 0.020417854 0.017627091 -390.49338 0 1383000 -390.49338 -390.49338 -0.016190006 -0.040226621 -0.00050920715 -0.0078341911 -390.49338 0 1383100 -390.49338 -390.49338 -0.0007621241 -0.0018824502 -0.0086434092 0.008239487 -390.49338 0 1383200 -390.49338 -390.49338 -0.004268946 0.0054758503 -0.010070802 -0.0082118866 -390.49338 0 1383300 -390.49338 -390.49338 -0.0015149803 -0.00060150955 -0.0028352668 -0.0011081646 -390.49338 0 1383400 -390.49338 -390.49338 -0.00083242958 -0.00019278201 -0.00039001409 -0.0019144926 -390.49338 0 1383481 -390.49338 -390.49338 -0.0019084011 -0.0014900989 -0.0018748058 -0.0023602985 -390.49338 0 Loop time of 0.780466 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492743025 -390.493377603 -390.493377603 Force two-norm initial, final = 0.161922 4.05493e-06 Force max component initial, final = 0.14837 2.84352e-06 Final line search alpha, max atom move = 1 2.84352e-06 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6313 | 0.6313 | 0.6313 | 0.0 | 80.89 Neigh | 0.036086 | 0.036086 | 0.036086 | 0.0 | 4.62 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 3.55 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.14 Other | | 0.08407 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383481 -390.50355 -390.50355 -16.847675 29.104935 -0.48431979 -79.16364 -390.50355 0 1383500 -390.5037 -390.5037 1.6375413 8.8020205 -5.5289819 1.6395851 -390.5037 0 1383600 -390.50373 -390.50373 5.6249242 9.4006701 5.9360684 1.5380341 -390.50373 0 1383700 -390.50373 -390.50373 -0.63411814 -0.59290163 -0.51842652 -0.79102628 -390.50373 0 1383800 -390.50373 -390.50373 0.046154349 0.41864901 -0.52314212 0.24295616 -390.50373 0 1383900 -390.50373 -390.50373 -0.49647509 -0.38464173 -0.24935627 -0.85542728 -390.50373 0 1384000 -390.50373 -390.50373 0.0047978484 -0.0046083518 0.0139117 0.0050901976 -390.50373 0 1384100 -390.50373 -390.50373 0.016541544 -0.029333911 0.1265054 -0.047546856 -390.50373 0 1384200 -390.50373 -390.50373 -0.0089970665 -0.0072304446 -0.020464365 0.0007036099 -390.50373 0 1384300 -390.50373 -390.50373 -0.0024307135 -0.0025094301 -0.0010826784 -0.0037000322 -390.50373 0 1384395 -390.50373 -390.50373 0.00049878432 0.0015831782 0.00012145433 -0.00020827958 -390.50373 0 Loop time of 0.635411 on 1 procs for 914 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503545438 -390.503730721 -390.503730721 Force two-norm initial, final = 0.106668 2.08514e-06 Force max component initial, final = 0.0953397 1.90637e-06 Final line search alpha, max atom move = 1 1.90637e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52372 | 0.52372 | 0.52372 | 0.0 | 82.42 Neigh | 0.016975 | 0.016975 | 0.016975 | 0.0 | 2.67 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 3.50 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.14 Other | | 0.07142 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384395 -390.50623 -390.50623 6.1861362 45.805012 16.100666 -43.347269 -390.50623 0 1384400 -390.50623 -390.50623 19.164121 6.2849099 17.4371 33.770354 -390.50623 0 1384500 -390.50624 -390.50624 0.52554392 0.17385265 1.1272392 0.27553994 -390.50624 0 1384600 -390.50624 -390.50624 0.048519815 0.05772236 0.070042337 0.017794749 -390.50624 0 1384700 -390.50624 -390.50624 0.022550275 0.052560614 -0.073721287 0.088811497 -390.50624 0 1384731 -390.50624 -390.50624 0.010902658 0.02296406 0.0060829294 0.0036609847 -390.50624 0 Loop time of 0.230824 on 1 procs for 336 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506225387 -390.506238106 -390.506238106 Force two-norm initial, final = 0.0788502 3.22912e-05 Force max component initial, final = 0.0551608 2.76524e-05 Final line search alpha, max atom move = 1 2.76524e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19206 | 0.19206 | 0.19206 | 0.0 | 83.21 Neigh | 0.0047536 | 0.0047536 | 0.0047536 | 0.0 | 2.06 Comm | 0.0079756 | 0.0079756 | 0.0079756 | 0.0 | 3.46 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.16 Other | | 0.0256 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384731 -390.49643 -390.49643 52.946633 64.095429 38.274784 56.469687 -390.49643 0 1384800 -390.49679 -390.49679 -2.2963298 -2.5383665 -1.8385706 -2.5120523 -390.49679 0 1384900 -390.49679 -390.49679 0.051387998 -0.065665604 0.04796502 0.17186458 -390.49679 0 1385000 -390.49679 -390.49679 0.12876441 0.25164433 0.44725997 -0.31261107 -390.49679 0 1385100 -390.49679 -390.49679 0.013054875 -0.010804301 0.045515696 0.0044532301 -390.49679 0 1385200 -390.49679 -390.49679 -0.026356601 -0.00018874377 0.014700038 -0.093581098 -390.49679 0 1385300 -390.49679 -390.49679 -0.0008843198 -0.0031205603 0.0045096436 -0.0040420427 -390.49679 0 1385400 -390.49679 -390.49679 -0.00026182585 -0.00024582665 -0.00021552341 -0.0003241275 -390.49679 0 1385420 -390.49679 -390.49679 -0.00036909111 -0.00032713615 -0.0001352115 -0.00064492567 -390.49679 0 Loop time of 0.466617 on 1 procs for 689 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496425413 -390.496789366 -390.496789366 Force two-norm initial, final = 0.127776 8.92445e-07 Force max component initial, final = 0.0771878 7.76694e-07 Final line search alpha, max atom move = 1 7.76694e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38985 | 0.38985 | 0.38985 | 0.0 | 83.55 Neigh | 0.0080011 | 0.0080011 | 0.0080011 | 0.0 | 1.71 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 3.42 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.15 Other | | 0.05194 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385420 -390.47548 -390.47548 87.606933 77.530288 55.420743 129.86977 -390.47548 0 1385500 -390.47672 -390.47672 -4.8471795 -4.4989123 -4.5500894 -5.4925367 -390.47672 0 1385600 -390.47676 -390.47676 0.86591064 -0.055034278 0.56083568 2.0919305 -390.47676 0 1385700 -390.47676 -390.47676 -0.62011577 -0.50968171 -0.3632547 -0.98741091 -390.47676 0 1385800 -390.47676 -390.47676 -1.6154599 -1.6124751 -1.497296 -1.7366086 -390.47676 0 1385900 -390.47676 -390.47676 0.12007139 0.37701612 -0.056863976 0.040062012 -390.47676 0 1386000 -390.47676 -390.47676 0.00052244313 -0.062328062 -0.054820768 0.11871616 -390.47676 0 1386100 -390.47676 -390.47676 -0.013778216 -0.018932185 -0.022686019 0.00028355781 -390.47676 0 1386200 -390.47676 -390.47676 0.0019092108 0.001064904 0.0025657236 0.0020970048 -390.47676 0 1386222 -390.47676 -390.47676 0.0021287948 0.0013308796 0.0052872083 -0.00023170354 -390.47676 0 Loop time of 0.582109 on 1 procs for 802 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47547677 -390.476763513 -390.476763513 Force two-norm initial, final = 0.225118 6.97933e-06 Force max component initial, final = 0.15641 6.36891e-06 Final line search alpha, max atom move = 1 6.36891e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45453 | 0.45453 | 0.45453 | 0.0 | 78.08 Neigh | 0.044739 | 0.044739 | 0.044739 | 0.0 | 7.69 Comm | 0.021192 | 0.021192 | 0.021192 | 0.0 | 3.64 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.14 Other | | 0.06067 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386222 -390.44753 -390.44753 173.52468 119.54509 92.400245 308.62871 -390.44753 0 1386300 -390.45047 -390.45047 -26.113466 -14.732749 -20.188098 -43.419552 -390.45047 0 1386400 -390.45061 -390.45061 -23.423998 -15.583496 -19.384118 -35.30438 -390.45061 0 1386500 -390.45063 -390.45063 0.65472699 1.0485225 0.37495866 0.54069977 -390.45063 0 1386600 -390.45063 -390.45063 -0.24224228 -0.11538364 -0.36534706 -0.24599613 -390.45063 0 1386700 -390.45063 -390.45063 0.067070724 -0.11461041 0.020781667 0.29504092 -390.45063 0 1386800 -390.45063 -390.45063 -0.52095494 -0.50101562 -0.56802956 -0.49381965 -390.45063 0 1386900 -390.45063 -390.45063 0.0054626748 -0.029522006 0.012793371 0.033116659 -390.45063 0 1387000 -390.45063 -390.45063 -0.0024753024 -0.00094266501 -0.0019433675 -0.0045398747 -390.45063 0 1387100 -390.45063 -390.45063 -0.00087803069 -0.00058527386 -0.00091100169 -0.0011378165 -390.45063 0 1387200 -390.45063 -390.45063 -0.0012966085 -0.0018614524 -0.0017422611 -0.00028611204 -390.45063 0 1387300 -390.45063 -390.45063 -0.00019653141 -0.0003256757 1.1444444e-05 -0.00027536298 -390.45063 0 1387400 -390.45063 -390.45063 -0.00037726939 -3.140849e-05 -0.00061403128 -0.00048636841 -390.45063 0 1387500 -390.45063 -390.45063 -5.7006501e-05 -0.00010948428 -2.4925687e-05 -3.6609539e-05 -390.45063 0 1387600 -390.45063 -390.45063 9.5390616e-05 0.00023432505 1.3412018e-05 3.8434774e-05 -390.45063 0 1387700 -390.45063 -390.45063 -2.1624934e-07 1.631492e-06 -2.4793444e-06 1.9910441e-07 -390.45063 0 1387800 -390.45063 -390.45063 -1.2105475e-07 -1.9876899e-07 3.0971634e-07 -4.7411158e-07 -390.45063 0 1387900 -390.45063 -390.45063 -3.4892455e-09 -5.6123876e-09 -1.2569613e-09 -3.5983876e-09 -390.45063 0 1388000 -390.45063 -390.45063 -1.5067307e-09 -2.3896071e-11 -7.8929438e-10 -3.7070016e-09 -390.45063 0 1388049 -390.45063 -390.45063 3.8683729e-10 1.5179468e-09 2.1734327e-10 -5.7477816e-10 -390.45063 0 Loop time of 1.33741 on 1 procs for 1827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.447528565 -390.450632572 -390.450632572 Force two-norm initial, final = 0.445921 2.13733e-12 Force max component initial, final = 0.371787 1.82956e-12 Final line search alpha, max atom move = 1 1.82956e-12 Iterations, force evaluations = 1827 3654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 80.56 Neigh | 0.06454 | 0.06454 | 0.06454 | 0.0 | 4.83 Comm | 0.047559 | 0.047559 | 0.047559 | 0.0 | 3.56 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.03 Modify | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.14 Other | | 0.1457 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388049 -390.41887 -390.41887 182.33289 78.107015 76.778101 392.11357 -390.41887 0 1388100 -390.42267 -390.42267 -45.059223 21.788477 -39.932103 -117.03404 -390.42267 0 1388200 -390.42288 -390.42288 11.047266 -2.2156718 14.6409 20.71657 -390.42288 0 1388300 -390.42291 -390.42291 7.5239717 5.4255306 7.45122 9.6951644 -390.42291 0 1388400 -390.42292 -390.42292 -0.65535488 -1.3616739 0.52687127 -1.131262 -390.42292 0 1388500 -390.42292 -390.42292 0.27247744 0.26019153 -0.049678379 0.60691917 -390.42292 0 1388600 -390.42292 -390.42292 0.68983867 0.71624359 0.83466043 0.51861199 -390.42292 0 1388700 -390.42293 -390.42293 0.062826327 -0.02090433 0.3316607 -0.12227739 -390.42293 0 1388783 -390.42293 -390.42293 0.025184417 -0.016094155 0.039219623 0.052427784 -390.42293 0 Loop time of 0.629577 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.418871483 -390.422925222 -390.422925222 Force two-norm initial, final = 0.524024 0.00010511 Force max component initial, final = 0.472552 6.3171e-05 Final line search alpha, max atom move = 1 6.3171e-05 Iterations, force evaluations = 734 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43681 | 0.43681 | 0.43681 | 0.0 | 69.38 Neigh | 0.10586 | 0.10586 | 0.10586 | 0.0 | 16.81 Comm | 0.025412 | 0.025412 | 0.025412 | 0.0 | 4.04 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.12 Other | | 0.06058 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 273 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388783 -390.39099 -390.39099 213.76216 87.428414 94.816579 459.0415 -390.39099 0 1388800 -390.39411 -390.39411 101.20707 157.29716 89.707553 56.616478 -390.39411 0 1388900 -390.39533 -390.39533 -31.043546 -48.540126 -19.975175 -24.615339 -390.39533 0 1389000 -390.39543 -390.39543 -4.0097612 -8.1141992 -3.2630192 -0.65206522 -390.39543 0 1389100 -390.39549 -390.39549 -0.19379352 4.8554351 -1.4271487 -4.009667 -390.39549 0 1389200 -390.39549 -390.39549 -0.33887007 -0.44616562 -0.29921588 -0.27122872 -390.39549 0 1389300 -390.39549 -390.39549 -2.4768795 -6.1402143 -3.148489 1.8580648 -390.39549 0 1389400 -390.39549 -390.39549 -0.016185811 0.052747596 0.0066276407 -0.10793267 -390.39549 0 1389500 -390.39549 -390.39549 0.082620652 0.13440132 -0.086859829 0.20032046 -390.39549 0 1389600 -390.39549 -390.39549 0.08775244 0.14064434 0.021461334 0.10115165 -390.39549 0 1389700 -390.39549 -390.39549 0.031852286 0.058711204 0.028972464 0.0078731896 -390.39549 0 1389701 -390.39549 -390.39549 -0.017810061 0.018487919 -0.044004155 -0.027913948 -390.39549 0 Loop time of 0.7452 on 1 procs for 918 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.390992519 -390.395491748 -390.395491748 Force two-norm initial, final = 0.606896 6.9431e-05 Force max component initial, final = 0.553449 5.30784e-05 Final line search alpha, max atom move = 1 5.30784e-05 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53669 | 0.53669 | 0.53669 | 0.0 | 72.02 Neigh | 0.10401 | 0.10401 | 0.10401 | 0.0 | 13.96 Comm | 0.029495 | 0.029495 | 0.029495 | 0.0 | 3.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.13 Other | | 0.07385 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 262 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389701 -390.36671 -390.36671 205.9484 107.32228 95.399312 415.12361 -390.36671 0 1389800 -390.37028 -390.37028 7.0340964 31.208081 4.0680506 -14.173843 -390.37028 0 1389900 -390.3704 -390.3704 1.4046001 3.7384539 2.9431187 -2.4677723 -390.3704 0 1390000 -390.37041 -390.37041 0.27248664 -0.063566836 1.0631814 -0.18215461 -390.37041 0 1390100 -390.37041 -390.37041 0.36434067 0.85973325 -0.0098011495 0.2430899 -390.37041 0 1390200 -390.37042 -390.37042 -0.19885793 0.13737764 -0.15710869 -0.57684274 -390.37042 0 1390300 -390.37042 -390.37042 0.095061207 0.097068612 0.09453701 0.093578001 -390.37042 0 1390400 -390.37042 -390.37042 0.073978685 0.063495139 0.11372688 0.044714036 -390.37042 0 1390500 -390.37042 -390.37042 0.014496344 0.078386872 -0.0022489019 -0.032648937 -390.37042 0 1390600 -390.37042 -390.37042 0.00030669501 0.0001548494 -0.0031065862 0.0038718219 -390.37042 0 1390700 -390.37042 -390.37042 0.00028895677 -9.566287e-05 0.00049543076 0.00046710241 -390.37042 0 1390800 -390.37042 -390.37042 9.7063175e-05 0.00013031477 7.0246385e-05 9.0628366e-05 -390.37042 0 1390805 -390.37042 -390.37042 -3.8276301e-06 -1.8534733e-05 -5.4531678e-06 1.2505011e-05 -390.37042 0 Loop time of 0.857318 on 1 procs for 1104 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366709702 -390.370415306 -390.370415306 Force two-norm initial, final = 0.56228 1.46169e-07 Force max component initial, final = 0.500728 3.55945e-08 Final line search alpha, max atom move = 1 3.55945e-08 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.639 | 0.639 | 0.639 | 0.0 | 74.54 Neigh | 0.095882 | 0.095882 | 0.095882 | 0.0 | 11.18 Comm | 0.032826 | 0.032826 | 0.032826 | 0.0 | 3.83 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.13 Other | | 0.08829 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 256 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390805 -390.34627 -390.34627 226.02833 147.26069 104.99475 425.82955 -390.34627 0 1390900 -390.34966 -390.34966 -6.5236956 -16.166171 -6.0897146 2.6847985 -390.34966 0 1391000 -390.34972 -390.34972 1.5708215 7.0385815 1.8756385 -4.2017555 -390.34972 0 1391100 -390.34974 -390.34974 2.5337492 0.50449487 4.0504718 3.0462808 -390.34974 0 1391200 -390.34975 -390.34975 -1.0627199 -1.6694474 -1.1006236 -0.41808864 -390.34975 0 1391300 -390.34975 -390.34975 -0.2613165 -0.92967424 -0.13449074 0.28021549 -390.34975 0 1391400 -390.34975 -390.34975 -0.43589998 0.062228225 -0.31505996 -1.0548682 -390.34975 0 1391500 -390.34975 -390.34975 -0.19925742 -0.11733756 -0.04526119 -0.43517351 -390.34975 0 1391600 -390.34975 -390.34975 0.012214227 0.0078359419 0.022664468 0.0061422712 -390.34975 0 1391700 -390.34975 -390.34975 0.17404741 0.22926938 0.1514107 0.14146213 -390.34975 0 1391719 -390.34975 -390.34975 0.042181732 0.043806333 0.031254173 0.051484691 -390.34975 0 Loop time of 0.68984 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346266818 -390.349747433 -390.349747433 Force two-norm initial, final = 0.587732 0.000107315 Force max component initial, final = 0.513833 6.21243e-05 Final line search alpha, max atom move = 1 6.21243e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50731 | 0.50731 | 0.50731 | 0.0 | 73.54 Neigh | 0.08508 | 0.08508 | 0.08508 | 0.0 | 12.33 Comm | 0.027336 | 0.027336 | 0.027336 | 0.0 | 3.96 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.13 Other | | 0.06902 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 222 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391719 -390.32987 -390.32987 121.11598 31.661492 11.314959 320.37148 -390.32987 0 1391800 -390.33188 -390.33188 -31.735456 -98.35713 -16.922035 20.072798 -390.33188 0 1391900 -390.33192 -390.33192 -0.4999616 0.40728411 -1.549828 -0.35734092 -390.33192 0 1392000 -390.33193 -390.33193 0.33810044 1.0372557 -0.32834182 0.3053875 -390.33193 0 1392100 -390.33193 -390.33193 0.44296615 0.43555112 -0.10908436 1.0024317 -390.33193 0 1392200 -390.33193 -390.33193 -0.72987577 -0.51585329 -1.2991896 -0.37458444 -390.33193 0 1392300 -390.33193 -390.33193 -0.0018067191 -0.066251892 0.054128813 0.0067029216 -390.33193 0 1392375 -390.33193 -390.33193 -0.017308197 -0.030975971 0.0077860971 -0.028734716 -390.33193 0 Loop time of 0.499844 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32987112 -390.331934846 -390.331934846 Force two-norm initial, final = 0.414581 7.05583e-05 Force max component initial, final = 0.386734 3.74016e-05 Final line search alpha, max atom move = 1 3.74016e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3736 | 0.3736 | 0.3736 | 0.0 | 74.74 Neigh | 0.055638 | 0.055638 | 0.055638 | 0.0 | 11.13 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 3.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.13 Other | | 0.05061 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392375 -390.33819 -390.33819 -31.226086 -4.94972 -11.126052 -77.602486 -390.33819 0 1392400 -390.33834 -390.33834 -6.8857406 -21.276328 2.0783392 -1.4592333 -390.33834 0 1392500 -390.33836 -390.33836 7.3104023 5.5156652 8.5758436 7.839698 -390.33836 0 1392600 -390.33836 -390.33836 -1.6680814 -0.23469499 -2.0707115 -2.6988378 -390.33836 0 1392700 -390.33836 -390.33836 0.35005596 0.59427943 0.28795744 0.16793101 -390.33836 0 1392800 -390.33836 -390.33836 -0.010224783 -0.018515949 -0.0038868354 -0.0082715649 -390.33836 0 1392900 -390.33836 -390.33836 -0.045846349 -0.07035009 -0.05162813 -0.015560827 -390.33836 0 1392983 -390.33836 -390.33836 -0.0094562361 0.021491841 -0.0089135193 -0.04094703 -390.33836 0 Loop time of 0.446285 on 1 procs for 608 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338189355 -390.338361912 -390.338361912 Force two-norm initial, final = 0.102212 5.71309e-05 Force max component initial, final = 0.0936985 4.94413e-05 Final line search alpha, max atom move = 1 4.94413e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35235 | 0.35235 | 0.35235 | 0.0 | 78.95 Neigh | 0.029049 | 0.029049 | 0.029049 | 0.0 | 6.51 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 3.62 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.14 Other | | 0.04796 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392983 -390.31929 -390.31929 118.39323 44.707037 16.025647 294.447 -390.31929 0 1393000 -390.3205 -390.3205 -36.379751 8.8502335 -34.8267 -83.162787 -390.3205 0 1393100 -390.3209 -390.3209 4.5173428 10.076789 3.6297978 -0.15455839 -390.3209 0 1393200 -390.32092 -390.32092 -6.3561463 -13.35446 -5.37487 -0.3391094 -390.32092 0 1393300 -390.32093 -390.32093 -0.046261489 -0.15064003 0.029557622 -0.017702064 -390.32093 0 1393400 -390.32093 -390.32093 0.066246941 0.029527058 0.083677274 0.085536492 -390.32093 0 1393500 -390.32093 -390.32093 0.019122291 0.12340843 0.11043744 -0.176479 -390.32093 0 1393600 -390.32093 -390.32093 -0.0097457567 -0.011318342 0.021345309 -0.039264237 -390.32093 0 1393700 -390.32093 -390.32093 -0.0016958018 -0.017036787 0.012137176 -0.00018779428 -390.32093 0 1393800 -390.32093 -390.32093 0.00032966017 0.00072341654 0.00042764619 -0.00016208221 -390.32093 0 1393900 -390.32093 -390.32093 -0.00010531338 0.00056139679 -0.00040479871 -0.00047253823 -390.32093 0 1393905 -390.32093 -390.32093 0.0001200631 -0.00088219009 0.00039233047 0.00085004892 -390.32093 0 Loop time of 0.677365 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319287815 -390.320932531 -390.320932531 Force two-norm initial, final = 0.382631 1.55816e-06 Force max component initial, final = 0.355495 1.06532e-06 Final line search alpha, max atom move = 1 1.06532e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51317 | 0.51317 | 0.51317 | 0.0 | 75.76 Neigh | 0.068461 | 0.068461 | 0.068461 | 0.0 | 10.11 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 3.78 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.14 Other | | 0.06901 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 208 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393905 -390.30376 -390.30376 115.17052 62.760535 20.746389 262.00462 -390.30376 0 1394000 -390.30492 -390.30492 7.283796 6.2028657 7.3478441 8.3006783 -390.30492 0 1394100 -390.30496 -390.30496 11.829687 12.93192 11.590528 10.966613 -390.30496 0 1394200 -390.30497 -390.30497 -7.113345 -6.098407 -6.6644349 -8.5771932 -390.30497 0 1394300 -390.30497 -390.30497 3.3579447 2.5227233 3.6430229 3.9080879 -390.30497 0 1394400 -390.30497 -390.30497 -0.14808233 -0.51503465 0.057180583 0.01360708 -390.30497 0 1394500 -390.30497 -390.30497 -0.022643451 -0.028456524 -0.031380706 -0.008093124 -390.30497 0 1394600 -390.30497 -390.30497 0.03050938 0.045365324 0.047598427 -0.0014356122 -390.30497 0 1394700 -390.30497 -390.30497 -0.0062687723 -0.0089576863 -0.00045252808 -0.0093961024 -390.30497 0 1394800 -390.30497 -390.30497 -0.001567968 -0.0013437869 -0.0024864148 -0.00087370235 -390.30497 0 1394900 -390.30497 -390.30497 -0.00017994667 -0.00031008409 -0.00052599644 0.00029624052 -390.30497 0 1395000 -390.30497 -390.30497 3.2413092e-05 -0.00013958298 -4.1932524e-05 0.00027875479 -390.30497 0 1395100 -390.30497 -390.30497 5.6013044e-09 -3.2280417e-08 5.6729082e-09 4.3411422e-08 -390.30497 0 1395200 -390.30497 -390.30497 -7.7117822e-09 -3.1167408e-08 3.229823e-08 -2.4266169e-08 -390.30497 0 1395243 -390.30497 -390.30497 -1.061165e-08 -2.0501956e-08 -2.0294487e-09 -9.3035446e-09 -390.30497 0 Loop time of 1.03813 on 1 procs for 1338 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303760256 -390.304973881 -390.304973881 Force two-norm initial, final = 0.345164 2.94862e-11 Force max component initial, final = 0.316391 2.4762e-11 Final line search alpha, max atom move = 1 2.4762e-11 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79547 | 0.79547 | 0.79547 | 0.0 | 76.63 Neigh | 0.092343 | 0.092343 | 0.092343 | 0.0 | 8.90 Comm | 0.039091 | 0.039091 | 0.039091 | 0.0 | 3.77 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.03 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.13 Other | | 0.1096 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 253 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395243 -390.29064 -390.29064 74.637153 57.44292 -36.550153 203.01869 -390.29064 0 1395300 -390.29139 -390.29139 -32.161463 -87.363019 -14.353528 5.2321587 -390.29139 0 1395400 -390.29142 -390.29142 5.0376684 4.7023404 5.5456731 4.8649919 -390.29142 0 1395500 -390.29144 -390.29144 -1.6648926 -0.97544981 -2.0401731 -1.979055 -390.29144 0 1395600 -390.29144 -390.29144 -2.1612633 -3.7719017 -2.2813102 -0.43057796 -390.29144 0 1395700 -390.29144 -390.29144 -0.47027066 -1.5295778 -0.12750454 0.24627035 -390.29144 0 1395800 -390.29144 -390.29144 0.37089322 0.63247189 -0.51830642 0.99851417 -390.29144 0 1395900 -390.29144 -390.29144 -0.00037209117 0.0054033383 -0.0019383164 -0.0045812954 -390.29144 0 1396000 -390.29144 -390.29144 0.061398631 0.019657862 0.22452952 -0.059991492 -390.29144 0 1396100 -390.29144 -390.29144 0.0021706098 0.0033349607 0.0024004152 0.0007764535 -390.29144 0 1396144 -390.29144 -390.29144 0.00015538462 0.0016142071 -0.0050135532 0.0038655 -390.29144 0 Loop time of 0.682471 on 1 procs for 901 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290643699 -390.291442147 -390.291442147 Force two-norm initial, final = 0.273141 8.06075e-06 Force max component initial, final = 0.245206 6.05697e-06 Final line search alpha, max atom move = 1 6.05697e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51704 | 0.51704 | 0.51704 | 0.0 | 75.76 Neigh | 0.067992 | 0.067992 | 0.067992 | 0.0 | 9.96 Comm | 0.026099 | 0.026099 | 0.026099 | 0.0 | 3.82 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.14 Other | | 0.07022 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396144 -390.28141 -390.28141 67.192324 87.619301 -44.006559 157.96423 -390.28141 0 1396200 -390.28183 -390.28183 4.6321646 4.919559 7.2561411 1.7207937 -390.28183 0 1396300 -390.28186 -390.28186 2.0663009 1.0388483 3.5771782 1.5828761 -390.28186 0 1396400 -390.28186 -390.28186 -0.93820454 4.3258289 -6.7726393 -0.36780323 -390.28186 0 1396500 -390.28187 -390.28187 -1.7293792 1.2242809 -5.2379693 -1.1744493 -390.28187 0 1396600 -390.28187 -390.28187 -1.4278058 -0.058398876 -3.171648 -1.0533704 -390.28187 0 1396700 -390.28187 -390.28187 -0.081761217 -0.030278887 -0.056061013 -0.15894375 -390.28187 0 1396800 -390.28187 -390.28187 0.03066135 0.048674187 -0.0020751956 0.045385057 -390.28187 0 1396900 -390.28187 -390.28187 -0.0066270077 -0.0074109309 -0.015206366 0.0027362739 -390.28187 0 1397000 -390.28187 -390.28187 -0.019288187 -0.025839635 -0.018352745 -0.01367218 -390.28187 0 1397100 -390.28187 -390.28187 0.019556582 0.025013014 0.036406742 -0.0027500107 -390.28187 0 1397200 -390.28187 -390.28187 3.9282207e-05 -9.7978801e-05 4.0961689e-05 0.00017486373 -390.28187 0 1397300 -390.28187 -390.28187 0.00029173794 0.00040249904 0.00033560152 0.00013711325 -390.28187 0 1397400 -390.28187 -390.28187 2.389236e-05 8.622846e-06 3.266811e-05 3.0386124e-05 -390.28187 0 1397500 -390.28187 -390.28187 7.012792e-05 4.2452305e-05 0.00010028125 6.765021e-05 -390.28187 0 1397518 -390.28187 -390.28187 2.5758905e-05 3.8738549e-05 1.4571868e-05 2.3966297e-05 -390.28187 0 Loop time of 0.99008 on 1 procs for 1374 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.281410579 -390.281866287 -390.281866287 Force two-norm initial, final = 0.234597 7.6834e-08 Force max component initial, final = 0.190824 4.67998e-08 Final line search alpha, max atom move = 1 4.67998e-08 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81251 | 0.81251 | 0.81251 | 0.0 | 82.06 Neigh | 0.030367 | 0.030367 | 0.030367 | 0.0 | 3.07 Comm | 0.034483 | 0.034483 | 0.034483 | 0.0 | 3.48 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.03 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.15 Other | | 0.111 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397518 -390.27661 -390.27661 77.469646 139.69405 -30.456917 123.1718 -390.27661 0 1397600 -390.27686 -390.27686 -13.652162 -9.2642402 -25.216701 -6.4755438 -390.27686 0 1397700 -390.27687 -390.27687 -3.3678737 -3.1744474 -4.4220561 -2.5071174 -390.27687 0 1397800 -390.27688 -390.27688 -4.7106926 -2.7388672 -9.4256552 -1.9675553 -390.27688 0 1397900 -390.27688 -390.27688 0.46778265 0.15869734 0.39599591 0.8486547 -390.27688 0 1398000 -390.27688 -390.27688 -0.053174716 -0.094244334 -0.10403754 0.038757729 -390.27688 0 1398100 -390.27688 -390.27688 0.01011847 0.0057224903 0.010838435 0.013794486 -390.27688 0 1398200 -390.27688 -390.27688 0.007237247 0.043545459 -0.021377226 -0.00045649219 -390.27688 0 1398288 -390.27688 -390.27688 -0.00048816368 0.00022756471 -0.0017352891 4.3233358e-05 -390.27688 0 Loop time of 0.546905 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276607061 -390.27687953 -390.27687953 Force two-norm initial, final = 0.233608 5.03618e-06 Force max component initial, final = 0.168775 2.09698e-06 Final line search alpha, max atom move = 1 2.09698e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42806 | 0.42806 | 0.42806 | 0.0 | 78.27 Neigh | 0.039944 | 0.039944 | 0.039944 | 0.0 | 7.30 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 3.69 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.14 Other | | 0.05781 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 112 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398288 -390.27602 -390.27602 32.10604 61.365666 -19.611847 54.5643 -390.27602 0 1398300 -390.27603 -390.27603 -50.170888 -46.298185 -65.161477 -39.053001 -390.27603 0 1398400 -390.27607 -390.27607 5.7105757 2.6182259 12.983147 1.5303543 -390.27607 0 1398500 -390.27607 -390.27607 5.772928 5.2967604 7.7186368 4.3033868 -390.27607 0 1398600 -390.27607 -390.27607 -0.0053782051 0.044676211 -0.106889 0.046078178 -390.27607 0 1398700 -390.27607 -390.27607 0.11049713 -0.037301321 0.1125579 0.25623482 -390.27607 0 1398800 -390.27607 -390.27607 -0.085856337 -0.13376488 -0.051741147 -0.072062986 -390.27607 0 1398858 -390.27607 -390.27607 0.0012867135 0.00050366283 0.0043231101 -0.00096663253 -390.27607 0 Loop time of 0.428314 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276015009 -390.276071422 -390.276071422 Force two-norm initial, final = 0.104657 8.878e-06 Force max component initial, final = 0.0741501 5.22424e-06 Final line search alpha, max atom move = 1 5.22424e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34505 | 0.34505 | 0.34505 | 0.0 | 80.56 Neigh | 0.018828 | 0.018828 | 0.018828 | 0.0 | 4.40 Comm | 0.015556 | 0.015556 | 0.015556 | 0.0 | 3.63 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.14 Other | | 0.04813 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14426 ave 14426 max 14426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14426 Ave neighs/atom = 124.362 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398858 -390.27589 -390.27589 -1.5269168 7.7571288 -9.2291138 -3.1087655 -390.27589 0 1398900 -390.27589 -390.27589 0.47661179 0.60591657 0.32847137 0.49544744 -390.27589 0 1399000 -390.27589 -390.27589 0.00019180775 -0.031092825 0.0036845963 0.027983652 -390.27589 0 1399100 -390.27589 -390.27589 0.014642515 0.016414312 0.0097713507 0.017741883 -390.27589 0 1399200 -390.27589 -390.27589 0.0020433427 0.005168058 -0.0003789317 0.0013409019 -390.27589 0 1399215 -390.27589 -390.27589 -0.00049369264 6.0272456e-05 -8.4275668e-05 -0.0014570747 -390.27589 0 Loop time of 0.257138 on 1 procs for 357 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275885223 -390.275885374 -390.275885374 Force two-norm initial, final = 0.0150555 1.83029e-06 Force max component initial, final = 0.0111525 1.76074e-06 Final line search alpha, max atom move = 1 1.76074e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21787 | 0.21787 | 0.21787 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087178 | 0.0087178 | 0.0087178 | 0.0 | 3.39 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.15 Other | | 0.0301 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399215 -390.27631 -390.27631 -35.131798 -44.613141 0.66917405 -61.451427 -390.27631 0 1399300 -390.27637 -390.27637 1.1825655 2.463399 -0.93207227 2.0163697 -390.27637 0 1399400 -390.27638 -390.27638 2.918511 2.8098516 3.6450525 2.3006289 -390.27638 0 1399500 -390.27638 -390.27638 -1.098108 -2.75632 1.8925295 -2.4305335 -390.27638 0 1399600 -390.27638 -390.27638 0.65190992 0.066788791 0.75749882 1.1314421 -390.27638 0 1399700 -390.27638 -390.27638 0.04564391 0.09108757 0.061526869 -0.015682711 -390.27638 0 1399800 -390.27638 -390.27638 -0.0042818587 -0.0012495122 0.0037954185 -0.015391482 -390.27638 0 1399849 -390.27638 -390.27638 -0.035342492 -0.020226387 -0.089568634 0.0037675447 -390.27638 0 Loop time of 0.444026 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276306286 -390.276376888 -390.276376888 Force two-norm initial, final = 0.0949888 0.000111251 Force max component initial, final = 0.0742579 0.000108226 Final line search alpha, max atom move = 1 0.000108226 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36661 | 0.36661 | 0.36661 | 0.0 | 82.57 Neigh | 0.011428 | 0.011428 | 0.011428 | 0.0 | 2.57 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.48 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.14 Other | | 0.04979 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399849 -390.28087 -390.28087 -79.087777 -124.62512 13.475562 -126.11377 -390.28087 0 1399900 -390.28116 -390.28116 1.0533394 -2.9682242 7.9549342 -1.8266918 -390.28116 0 1400000 -390.28117 -390.28117 1.0213777 1.7968603 0.14779125 1.1194817 -390.28117 0 1400100 -390.28117 -390.28117 4.91174 8.0883634 1.3740202 5.2728365 -390.28117 0 1400200 -390.28118 -390.28118 5.4716792 8.8408179 1.7068042 5.8674156 -390.28118 0 1400300 -390.28118 -390.28118 -0.94795004 -1.0342333 -1.0387281 -0.77088872 -390.28118 0 1400400 -390.28118 -390.28118 -0.09763771 0.056228805 -0.3484645 -0.00067743647 -390.28118 0 1400500 -390.28118 -390.28118 0.062436976 0.12010092 0.082214417 -0.01500441 -390.28118 0 1400600 -390.28118 -390.28118 -0.024277362 -0.098312282 0.060308455 -0.03482826 -390.28118 0 1400700 -390.28118 -390.28118 0.0059397748 0.0055569427 0.0066907971 0.0055715846 -390.28118 0 1400800 -390.28118 -390.28118 -0.00035383848 0.0023870874 -0.0019557276 -0.0014928752 -390.28118 0 1400900 -390.28118 -390.28118 1.230923e-05 0.00093984227 -0.0013338402 0.00043092567 -390.28118 0 1400910 -390.28118 -390.28118 -1.9641314e-05 -0.00055050719 0.0012945347 -0.00080295149 -390.28118 0 Loop time of 0.75346 on 1 procs for 1061 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280873719 -390.28117627 -390.28117627 Force two-norm initial, final = 0.220836 2.05219e-06 Force max component initial, final = 0.152387 1.56392e-06 Final line search alpha, max atom move = 1 1.56392e-06 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62989 | 0.62989 | 0.62989 | 0.0 | 83.60 Neigh | 0.012622 | 0.012622 | 0.012622 | 0.0 | 1.68 Comm | 0.02557 | 0.02557 | 0.02557 | 0.0 | 3.39 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.15 Other | | 0.08399 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400910 -390.29022 -390.29022 -68.698377 -72.436076 25.338811 -158.99786 -390.29022 0 1401000 -390.29067 -390.29067 4.6264756 1.4024971 8.0927694 4.3841605 -390.29067 0 1401100 -390.29068 -390.29068 -0.31860792 -8.7772959 7.2974248 0.52404736 -390.29068 0 1401200 -390.29069 -390.29069 -0.43403607 2.4169384 -3.1103833 -0.60866336 -390.29069 0 1401300 -390.29069 -390.29069 6.6732687 5.5465406 8.8203038 5.6529615 -390.29069 0 1401400 -390.29069 -390.29069 -0.2575404 0.36038737 -0.5143353 -0.61867327 -390.29069 0 1401500 -390.29069 -390.29069 -0.0048338103 -0.016989463 -0.10438407 0.1068721 -390.29069 0 1401600 -390.29069 -390.29069 -0.0048109359 0.012985114 0.020786092 -0.048204014 -390.29069 0 1401700 -390.29069 -390.29069 -0.00044649244 0.009270238 -0.014258199 0.003648484 -390.29069 0 1401800 -390.29069 -390.29069 0.0065781449 0.0046683435 0.0092898691 0.0057762221 -390.29069 0 1401867 -390.29069 -390.29069 -0.00087779377 0.0027650775 -0.0017605823 -0.0036378766 -390.29069 0 Loop time of 0.713897 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.29021694 -390.290687073 -390.290687073 Force two-norm initial, final = 0.223963 7.56875e-06 Force max component initial, final = 0.192096 4.39523e-06 Final line search alpha, max atom move = 1 4.39523e-06 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59737 | 0.59737 | 0.59737 | 0.0 | 83.68 Neigh | 0.0093305 | 0.0093305 | 0.0093305 | 0.0 | 1.31 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 3.45 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.15 Other | | 0.0813 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401867 -390.30356 -390.30356 -71.00904 -41.878665 8.6779971 -179.82645 -390.30356 0 1401900 -390.30421 -390.30421 2.3706269 16.357066 -6.8337899 -2.4113951 -390.30421 0 1402000 -390.30431 -390.30431 7.7678995 1.574025 12.049064 9.6806094 -390.30431 0 1402100 -390.30433 -390.30433 0.91524195 0.16016151 1.2879558 1.2976085 -390.30433 0 1402200 -390.30433 -390.30433 -0.21812385 -0.045408633 -0.39875173 -0.21021118 -390.30433 0 1402300 -390.30433 -390.30433 -0.13528246 0.25543073 -0.52822443 -0.13305368 -390.30433 0 1402400 -390.30433 -390.30433 -0.034787369 -0.03339674 -0.015215466 -0.055749899 -390.30433 0 1402500 -390.30433 -390.30433 -0.011372634 0.0025208094 -0.0099905674 -0.026648144 -390.30433 0 1402508 -390.30433 -390.30433 -0.00066344414 -0.0099242037 -0.00085435947 0.0087882307 -390.30433 0 Loop time of 0.474076 on 1 procs for 641 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303563483 -390.30432754 -390.30432754 Force two-norm initial, final = 0.23763 2.68074e-05 Force max component initial, final = 0.217231 1.19865e-05 Final line search alpha, max atom move = 1 1.19865e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3788 | 0.3788 | 0.3788 | 0.0 | 79.90 Neigh | 0.027075 | 0.027075 | 0.027075 | 0.0 | 5.71 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 3.57 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.14 Other | | 0.05051 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402508 -390.31952 -390.31952 -96.595971 -39.484317 -35.704357 -214.59924 -390.31952 0 1402600 -390.32056 -390.32056 -13.21356 -23.199992 -2.9765522 -13.464134 -390.32056 0 1402700 -390.32059 -390.32059 -1.7333793 -8.7777402 4.2538641 -0.67626165 -390.32059 0 1402800 -390.3206 -390.3206 -1.079462 0.47087549 -2.6011117 -1.1081499 -390.3206 0 1402900 -390.3206 -390.3206 -0.035844029 0.5991986 0.033922327 -0.74065302 -390.3206 0 1403000 -390.3206 -390.3206 1.0307077 1.6913689 1.3966327 0.0041214794 -390.3206 0 1403100 -390.3206 -390.3206 0.026796451 -0.047886895 0.04836142 0.079914828 -390.3206 0 1403200 -390.3206 -390.3206 -0.0046611764 -0.016010744 -0.011398708 0.013425923 -390.3206 0 1403300 -390.3206 -390.3206 -0.0025708927 -0.0094091296 0.0021403863 -0.00044393488 -390.3206 0 1403335 -390.3206 -390.3206 0.0045517781 -0.0059356545 0.0069000894 0.012690899 -390.3206 0 Loop time of 0.631313 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.31952213 -390.320602245 -390.320602245 Force two-norm initial, final = 0.284775 2.30954e-05 Force max component initial, final = 0.259189 1.53286e-05 Final line search alpha, max atom move = 1 1.53286e-05 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49927 | 0.49927 | 0.49927 | 0.0 | 79.08 Neigh | 0.040587 | 0.040587 | 0.040587 | 0.0 | 6.43 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 3.62 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.15 Other | | 0.06747 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403335 -390.3372 -390.3372 -96.751002 -22.727795 -33.128455 -234.39676 -390.3372 0 1403400 -390.33857 -390.33857 -15.116543 -6.306654 -7.0892668 -31.953709 -390.33857 0 1403500 -390.33861 -390.33861 -2.1037097 -3.4143599 0.15659425 -3.0533634 -390.33861 0 1403600 -390.33862 -390.33862 -0.087140204 -0.026142192 -0.22162869 -0.013649727 -390.33862 0 1403700 -390.33862 -390.33862 0.045904677 0.0097054743 0.078609317 0.049399241 -390.33862 0 1403800 -390.33862 -390.33862 -0.046933753 -0.014433764 -0.10187872 -0.024488777 -390.33862 0 1403900 -390.33862 -390.33862 0.0028601314 -0.072004328 -0.19041994 0.27100467 -390.33862 0 1404000 -390.33862 -390.33862 -0.20814791 -0.15617421 -0.22873841 -0.23953111 -390.33862 0 1404100 -390.33862 -390.33862 -0.003365311 -0.0038555459 -0.01238017 0.0061397824 -390.33862 0 1404200 -390.33862 -390.33862 0.033053148 0.043339871 0.026790453 0.029029119 -390.33862 0 1404300 -390.33862 -390.33862 -3.2560335e-05 -2.9038461e-05 -3.3103741e-05 -3.5538803e-05 -390.33862 0 1404344 -390.33862 -390.33862 -5.1017017e-06 6.3905133e-06 -2.3511848e-05 1.8162293e-06 -390.33862 0 Loop time of 0.71396 on 1 procs for 1009 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33719733 -390.338621684 -390.338621684 Force two-norm initial, final = 0.308194 4.58221e-08 Force max component initial, final = 0.283048 2.83853e-08 Final line search alpha, max atom move = 1 2.83853e-08 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58759 | 0.58759 | 0.58759 | 0.0 | 82.30 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.01 Comm | 0.024645 | 0.024645 | 0.024645 | 0.0 | 3.45 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.03 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.14 Other | | 0.07901 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404344 -390.35622 -390.35622 -109.1121 -34.590321 -40.922022 -251.82397 -390.35622 0 1404400 -390.35803 -390.35803 -3.5372384 -9.2429367 1.2898311 -2.6586094 -390.35803 0 1404500 -390.35811 -390.35811 -9.0755466 -8.76015 -9.0286044 -9.4378854 -390.35811 0 1404600 -390.35812 -390.35812 -0.083518468 1.1214779 -0.57471008 -0.7973232 -390.35812 0 1404700 -390.35812 -390.35812 0.0028118237 0.0010284608 -0.036346501 0.043753511 -390.35812 0 1404800 -390.35812 -390.35812 0.014564232 -0.032853276 0.099466429 -0.022920458 -390.35812 0 1404900 -390.35812 -390.35812 0.034416182 0.032977107 0.051214847 0.019056592 -390.35812 0 1405000 -390.35812 -390.35812 -0.010149541 -0.013627794 -0.0054450188 -0.011375811 -390.35812 0 1405010 -390.35812 -390.35812 0.034814248 0.02817221 0.049057361 0.027213172 -390.35812 0 Loop time of 0.507573 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356216779 -390.358116741 -390.358116741 Force two-norm initial, final = 0.335111 7.62331e-05 Force max component initial, final = 0.30403 5.92099e-05 Final line search alpha, max atom move = 1 5.92099e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39742 | 0.39742 | 0.39742 | 0.0 | 78.30 Neigh | 0.036786 | 0.036786 | 0.036786 | 0.0 | 7.25 Comm | 0.018454 | 0.018454 | 0.018454 | 0.0 | 3.64 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.14 Other | | 0.05408 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405010 -390.37898 -390.37898 -210.40775 -133.48571 -66.410567 -431.32697 -390.37898 0 1405100 -390.38254 -390.38254 -4.5901293 -10.937449 -3.554821 0.72188165 -390.38254 0 1405200 -390.38266 -390.38266 -3.9222075 -8.9621827 -2.7538436 -0.050596077 -390.38266 0 1405300 -390.38267 -390.38267 1.3113745 1.3313095 1.8916644 0.71114943 -390.38267 0 1405400 -390.38267 -390.38267 -2.7073742 -3.1992163 -3.9654465 -0.95745977 -390.38267 0 1405500 -390.38267 -390.38267 1.2128364 0.21706388 1.8306499 1.5907954 -390.38267 0 1405600 -390.38267 -390.38267 -0.89273133 -1.3456202 -0.74036282 -0.592211 -390.38267 0 1405700 -390.38267 -390.38267 0.570823 0.35010703 0.99125069 0.37111129 -390.38267 0 1405800 -390.38267 -390.38267 -0.013495768 -0.021212128 -0.010976403 -0.0082987743 -390.38267 0 1405900 -390.38267 -390.38267 0.051600432 0.059728387 0.040121784 0.054951124 -390.38267 0 1406000 -390.38267 -390.38267 -0.0067819796 0.018400453 -0.0092837613 -0.02946263 -390.38267 0 1406100 -390.38267 -390.38267 0.00089854312 0.0047478766 0.00092458157 -0.0029768289 -390.38267 0 1406200 -390.38267 -390.38267 -0.0027144679 -0.003333905 -0.0032868139 -0.0015226848 -390.38267 0 1406300 -390.38267 -390.38267 -0.0019785653 -0.002455612 -0.0019685439 -0.0015115401 -390.38267 0 1406400 -390.38267 -390.38267 -0.00032143135 -0.00095672862 0.00073597013 -0.00074353558 -390.38267 0 1406500 -390.38267 -390.38267 -0.00031027931 -0.00026336082 -0.00056396124 -0.00010351588 -390.38267 0 1406600 -390.38267 -390.38267 0.00029824275 0.00047289383 0.00018163279 0.00024020164 -390.38267 0 1406700 -390.38267 -390.38267 -9.7253195e-05 -0.00016208757 -9.691117e-05 -3.2760845e-05 -390.38267 0 1406800 -390.38267 -390.38267 0.00023758834 0.00022339986 0.00021329016 0.000276075 -390.38267 0 1406900 -390.38267 -390.38267 1.8663122e-05 3.2747078e-05 1.524334e-05 7.9989486e-06 -390.38267 0 1407000 -390.38267 -390.38267 -0.00019167611 -3.4099765e-05 -0.00029875558 -0.000242173 -390.38267 0 1407100 -390.38267 -390.38267 -0.0029169593 -0.0017224738 -0.0049795752 -0.002048829 -390.38267 0 1407200 -390.38267 -390.38267 0.00081828393 0.00085835086 0.0011563472 0.00044015375 -390.38267 0 1407300 -390.38267 -390.38267 0.0040639244 0.0048346591 0.0041130761 0.0032440381 -390.38267 0 1407400 -390.38267 -390.38267 -0.0050402171 -0.005539006 -0.0055619956 -0.0040196496 -390.38267 0 1407500 -390.38267 -390.38267 0.027183914 0.022070687 0.036826544 0.022654511 -390.38267 0 1407600 -390.38267 -390.38267 0.012710804 0.010827625 0.011173639 0.016131146 -390.38267 0 1407700 -390.38267 -390.38267 0.0066608381 0.015060531 0.004191174 0.00073080959 -390.38267 0 1407800 -390.38267 -390.38267 0.0068226953 0.001330249 0.0085513431 0.010586494 -390.38267 0 1407900 -390.38267 -390.38267 -0.0050547419 0.0028501336 -0.0058590764 -0.012155283 -390.38267 0 1408000 -390.38267 -390.38267 -0.0027096083 -0.0024913433 -0.0047347089 -0.00090277281 -390.38267 0 1408100 -390.38267 -390.38267 -0.0082899345 0.013924671 -0.018240411 -0.020554064 -390.38267 0 1408200 -390.38267 -390.38267 0.0026371812 0.0084364906 -0.0051805298 0.0046555827 -390.38267 0 1408300 -390.38267 -390.38267 0.019984113 0.028786809 0.014110202 0.017055328 -390.38267 0 1408400 -390.38267 -390.38267 0.0044245576 0.0066926424 0.0035991647 0.0029818658 -390.38267 0 1408500 -390.38267 -390.38267 0.0019356641 0.0014660894 0.0025663828 0.0017745201 -390.38267 0 1408600 -390.38267 -390.38267 -8.1615366e-05 -0.0002173787 -5.2779735e-05 2.5312332e-05 -390.38267 0 1408700 -390.38267 -390.38267 9.1969878e-06 -1.1346658e-05 4.5682851e-05 -6.7452295e-06 -390.38267 0 1408772 -390.38267 -390.38267 -3.3809152e-06 -3.612005e-06 -2.0367817e-06 -4.4939587e-06 -390.38267 0 Loop time of 2.66749 on 1 procs for 3762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378983124 -390.382669154 -390.382669154 Force two-norm initial, final = 0.571926 7.50926e-09 Force max component initial, final = 0.520607 5.42509e-09 Final line search alpha, max atom move = 1 5.42509e-09 Iterations, force evaluations = 3762 7524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2163 | 2.2163 | 2.2163 | 0.0 | 83.09 Neigh | 0.064146 | 0.064146 | 0.064146 | 0.0 | 2.40 Comm | 0.091127 | 0.091127 | 0.091127 | 0.0 | 3.42 Output | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.03 Modify | 0.0037572 | 0.0037572 | 0.0037572 | 0.0 | 0.14 Other | | 0.2914 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408772 -390.4108 -390.4108 -278.6061 -136.65457 -73.413213 -625.75054 -390.4108 0 1408800 -390.41596 -390.41596 91.614165 146.78157 15.114801 112.94612 -390.41596 0 1408900 -390.41654 -390.41654 1.9201409 8.7564084 0.54688745 -3.542873 -390.41654 0 1409000 -390.41662 -390.41662 0.81395301 1.4459529 -2.4966604 3.4925665 -390.41662 0 1409100 -390.41663 -390.41663 -0.83262285 -0.52390635 0.40861424 -2.3825764 -390.41663 0 1409200 -390.41663 -390.41663 0.33689882 0.11496261 0.96570469 -0.069970851 -390.41663 0 1409300 -390.41663 -390.41663 -0.10176605 -0.12010591 -0.24539257 0.060200324 -390.41663 0 1409400 -390.41663 -390.41663 -0.033697461 -0.038752087 -0.028597389 -0.033742906 -390.41663 0 1409500 -390.41663 -390.41663 -0.00036636438 -0.0017589619 0.00056428391 9.5584812e-05 -390.41663 0 1409514 -390.41663 -390.41663 0.00328166 0.0057077594 -0.0035660449 0.0077032654 -390.41663 0 Loop time of 0.631104 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.410802599 -390.41662635 -390.41662635 Force two-norm initial, final = 0.798113 1.44122e-05 Force max component initial, final = 0.754914 9.29598e-06 Final line search alpha, max atom move = 1 9.29598e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47423 | 0.47423 | 0.47423 | 0.0 | 75.14 Neigh | 0.06679 | 0.06679 | 0.06679 | 0.0 | 10.58 Comm | 0.02387 | 0.02387 | 0.02387 | 0.0 | 3.78 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.14 Other | | 0.06516 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 174 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409514 -390.45164 -390.45164 -289.40697 -116.93516 -99.170737 -652.11502 -390.45164 0 1409600 -390.45712 -390.45712 22.939527 27.63084 0.54924844 40.638491 -390.45712 0 1409700 -390.45724 -390.45724 5.1959713 6.5685515 6.6206806 2.3986817 -390.45724 0 1409800 -390.45725 -390.45725 -0.55651508 -0.27250334 0.25083804 -1.6478799 -390.45725 0 1409900 -390.45725 -390.45725 -0.32475105 -0.39611837 -0.28047311 -0.29766168 -390.45725 0 1410000 -390.45725 -390.45725 0.010981446 0.058380266 -0.00048038818 -0.024955541 -390.45725 0 1410100 -390.45725 -390.45725 0.013929197 0.0079819107 0.01480246 0.019003222 -390.45725 0 1410200 -390.45725 -390.45725 0.0041539894 0.010223338 -0.0019550103 0.0041936408 -390.45725 0 1410300 -390.45725 -390.45725 0.0054036151 0.012583444 0.0060105132 -0.0023831118 -390.45725 0 1410400 -390.45725 -390.45725 0.0016642649 0.0014362436 0.0018300464 0.0017265047 -390.45725 0 1410433 -390.45725 -390.45725 -0.0020154457 -0.0041688992 -0.0015266356 -0.0003508024 -390.45725 0 Loop time of 0.724715 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451638973 -390.457251411 -390.457251411 Force two-norm initial, final = 0.830206 5.78857e-06 Force max component initial, final = 0.786264 5.02276e-06 Final line search alpha, max atom move = 1 5.02276e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56572 | 0.56572 | 0.56572 | 0.0 | 78.06 Neigh | 0.055816 | 0.055816 | 0.055816 | 0.0 | 7.70 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 3.60 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.13 Other | | 0.07597 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410433 -390.494 -390.494 -261.50165 -96.263085 -73.968713 -614.27315 -390.494 0 1410500 -390.49894 -390.49894 9.1753821 14.948796 -53.467272 66.044622 -390.49894 0 1410600 -390.4991 -390.4991 3.6012018 7.0191125 -2.095244 5.8797371 -390.4991 0 1410700 -390.49911 -390.49911 0.53880828 -0.66586116 2.4746116 -0.19232559 -390.49911 0 1410800 -390.49911 -390.49911 0.2191465 0.698661 0.31872361 -0.3599451 -390.49911 0 1410900 -390.49911 -390.49911 -0.0078660115 0.059306953 -0.050907643 -0.031997344 -390.49911 0 1411000 -390.49911 -390.49911 -0.11508265 0.31184429 -0.44897345 -0.20811878 -390.49911 0 1411100 -390.49911 -390.49911 -0.0077307636 -0.0078682564 -0.0091470684 -0.0061769661 -390.49911 0 1411200 -390.49911 -390.49911 -0.01271307 -0.0038416463 -0.015862592 -0.018434972 -390.49911 0 1411300 -390.49911 -390.49911 0.024029609 0.034077332 0.01664081 0.021370686 -390.49911 0 1411400 -390.49911 -390.49911 0.00047474203 0.00047893235 0.00051466194 0.0004306318 -390.49911 0 1411500 -390.49911 -390.49911 -1.0835007e-08 -1.073201e-05 7.6704006e-06 3.0291045e-06 -390.49911 0 1411600 -390.49911 -390.49911 -8.7814898e-09 -8.0636028e-10 -2.7745379e-08 2.2072697e-09 -390.49911 0 1411700 -390.49911 -390.49911 -1.5989493e-08 -2.1944794e-08 -1.4545481e-08 -1.1478202e-08 -390.49911 0 1411764 -390.49911 -390.49911 8.2461076e-09 5.3505322e-09 9.9638687e-09 9.4239219e-09 -390.49911 0 Loop time of 0.958699 on 1 procs for 1331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493998644 -390.49910985 -390.49910985 Force two-norm initial, final = 0.776613 1.78246e-11 Force max component initial, final = 0.740285 1.20014e-11 Final line search alpha, max atom move = 1 1.20014e-11 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7755 | 0.7755 | 0.7755 | 0.0 | 80.89 Neigh | 0.047793 | 0.047793 | 0.047793 | 0.0 | 4.99 Comm | 0.033129 | 0.033129 | 0.033129 | 0.0 | 3.46 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.03 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.14 Other | | 0.1007 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411764 -390.53327 -390.53327 -268.37433 -156.73952 -110.64678 -537.73669 -390.53327 0 1411800 -390.53692 -390.53692 57.485257 84.230781 33.672905 54.552085 -390.53692 0 1411900 -390.53734 -390.53734 -9.8796774 -10.670371 -9.4361278 -9.5325336 -390.53734 0 1412000 -390.53735 -390.53735 -0.64580832 -1.589264 -0.29607939 -0.052081593 -390.53735 0 1412100 -390.53735 -390.53735 -0.065520825 0.028031374 -0.060810059 -0.16378379 -390.53735 0 1412200 -390.53735 -390.53735 0.030893049 0.17148017 0.022756388 -0.10155741 -390.53735 0 1412300 -390.53735 -390.53735 -0.39319167 -0.51343338 -0.35813344 -0.3080082 -390.53735 0 1412323 -390.53735 -390.53735 0.01214503 0.015512899 0.0098585584 0.011063634 -390.53735 0 Loop time of 0.427018 on 1 procs for 559 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533272877 -390.537347896 -390.537347896 Force two-norm initial, final = 0.707698 2.74835e-05 Force max component initial, final = 0.647755 1.86766e-05 Final line search alpha, max atom move = 1 1.86766e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31964 | 0.31964 | 0.31964 | 0.0 | 74.85 Neigh | 0.049299 | 0.049299 | 0.049299 | 0.0 | 11.54 Comm | 0.015871 | 0.015871 | 0.015871 | 0.0 | 3.72 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.13 Other | | 0.04153 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412323 -390.56452 -390.56452 -204.71997 -134.45168 -78.96317 -400.74505 -390.56452 0 1412400 -390.56656 -390.56656 -6.5725826 -4.7354883 -7.2156401 -7.7666193 -390.56656 0 1412500 -390.5666 -390.5666 4.8505568 6.5932506 7.1256004 0.83281948 -390.5666 0 1412600 -390.56661 -390.56661 -0.39902453 -0.31028234 -0.68119562 -0.20559565 -390.56661 0 1412700 -390.56661 -390.56661 1.7179389 1.4019329 2.0037141 1.7481697 -390.56661 0 1412800 -390.56661 -390.56661 -0.0087593086 -0.0031792952 -0.013058672 -0.010039959 -390.56661 0 1412900 -390.56661 -390.56661 -0.0048756388 -0.0026988159 -0.0062816392 -0.0056464613 -390.56661 0 1413000 -390.56661 -390.56661 -0.0015191112 -0.0051496874 -0.00031993753 0.0009122913 -390.56661 0 1413075 -390.56661 -390.56661 0.00013762652 0.0006415772 -0.00062588533 0.00039718769 -390.56661 0 Loop time of 0.593094 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.564522423 -390.566607624 -390.566607624 Force two-norm initial, final = 0.532914 1.20073e-06 Force max component initial, final = 0.482532 7.72228e-07 Final line search alpha, max atom move = 1 7.72228e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45792 | 0.45792 | 0.45792 | 0.0 | 77.21 Neigh | 0.051503 | 0.051503 | 0.051503 | 0.0 | 8.68 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 3.65 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.14 Other | | 0.06109 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413075 -390.58058 -390.58058 -113.97342 -106.16306 -38.050598 -197.70661 -390.58058 0 1413100 -390.58094 -390.58094 17.498144 18.907839 13.758317 19.828275 -390.58094 0 1413200 -390.58097 -390.58097 1.8563157 0.96153082 1.9439922 2.6634242 -390.58097 0 1413300 -390.58097 -390.58097 -0.068906082 0.012288339 0.035231179 -0.25423776 -390.58097 0 1413400 -390.58097 -390.58097 -0.00037262367 -0.00076834857 -0.010428178 0.010078656 -390.58097 0 1413500 -390.58097 -390.58097 -0.12338079 -0.1349774 -0.14866808 -0.086496891 -390.58097 0 1413600 -390.58097 -390.58097 0.0028161072 0.0034455806 0.0044962272 0.0005065139 -390.58097 0 1413700 -390.58097 -390.58097 0.0041349852 0.0037147304 0.0028561349 0.0058340903 -390.58097 0 1413800 -390.58097 -390.58097 0.00013991881 -0.0066248319 0.0042893938 0.0027551945 -390.58097 0 1413900 -390.58097 -390.58097 -0.00010149366 0.0005181821 -0.00065438856 -0.00016827454 -390.58097 0 1414000 -390.58097 -390.58097 -0.00021492435 -0.00025329363 -0.0001840519 -0.00020742751 -390.58097 0 1414051 -390.58097 -390.58097 6.3220686e-06 -0.00015752254 6.0778838e-06 0.00017041087 -390.58097 0 Loop time of 0.699164 on 1 procs for 976 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.580575834 -390.580967419 -390.580967419 Force two-norm initial, final = 0.28048 2.90536e-07 Force max component initial, final = 0.237981 2.05139e-07 Final line search alpha, max atom move = 1 2.05139e-07 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57369 | 0.57369 | 0.57369 | 0.0 | 82.05 Neigh | 0.025609 | 0.025609 | 0.025609 | 0.0 | 3.66 Comm | 0.023803 | 0.023803 | 0.023803 | 0.0 | 3.40 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.14 Other | | 0.07487 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414051 -390.57874 -390.57874 -22.276142 -74.199261 -1.1805234 8.5513578 -390.57874 0 1414100 -390.57875 -390.57875 -0.048664124 -0.19953666 0.15313283 -0.099588538 -390.57875 0 1414200 -390.57875 -390.57875 -0.02763798 -0.00074679392 -0.014882893 -0.067284254 -390.57875 0 1414300 -390.57875 -390.57875 -0.01267076 -0.016978999 -0.019000195 -0.0020330862 -390.57875 0 1414400 -390.57875 -390.57875 -0.033219836 -0.046297643 -0.011395122 -0.041966744 -390.57875 0 1414500 -390.57875 -390.57875 8.6872537e-05 5.8213205e-05 0.00018478513 1.7619272e-05 -390.57875 0 1414528 -390.57875 -390.57875 5.3621153e-06 4.4362942e-06 3.8703997e-06 7.7796519e-06 -390.57875 0 Loop time of 0.34894 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.578743938 -390.5787534 -390.5787534 Force two-norm initial, final = 0.090288 1.75507e-08 Force max component initial, final = 0.0893056 9.36288e-09 Final line search alpha, max atom move = 1 9.36288e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29231 | 0.29231 | 0.29231 | 0.0 | 83.77 Neigh | 0.0044937 | 0.0044937 | 0.0044937 | 0.0 | 1.29 Comm | 0.011789 | 0.011789 | 0.011789 | 0.0 | 3.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.14 Other | | 0.03977 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414528 -390.56205 -390.56205 60.738522 -39.215849 26.83349 194.59793 -390.56205 0 1414600 -390.56254 -390.56254 2.70856 3.1259712 -1.2142974 6.2140063 -390.56254 0 1414700 -390.56255 -390.56255 0.58251621 0.58908625 0.72684484 0.43161753 -390.56255 0 1414800 -390.56255 -390.56255 0.020929319 -0.023698479 0.002631256 0.083855179 -390.56255 0 1414900 -390.56255 -390.56255 0.077088741 0.035523507 0.054754073 0.14098864 -390.56255 0 1415000 -390.56255 -390.56255 0.0029148674 0.017938496 -0.0052361057 -0.0039577878 -390.56255 0 1415078 -390.56255 -390.56255 -0.0012429404 -0.0051633683 -0.001921308 0.003355855 -390.56255 0 Loop time of 0.390894 on 1 procs for 550 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.562048897 -390.562548188 -390.562548188 Force two-norm initial, final = 0.251108 8.88549e-06 Force max component initial, final = 0.234212 6.21576e-06 Final line search alpha, max atom move = 1 6.21576e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31443 | 0.31443 | 0.31443 | 0.0 | 80.44 Neigh | 0.020294 | 0.020294 | 0.020294 | 0.0 | 5.19 Comm | 0.01388 | 0.01388 | 0.01388 | 0.0 | 3.55 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.14 Other | | 0.04166 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415078 -390.536 -390.536 124.65031 7.8536533 47.543502 318.55377 -390.536 0 1415100 -390.5371 -390.5371 -50.752465 -29.541997 -50.259005 -72.456393 -390.5371 0 1415200 -390.53734 -390.53734 -13.623412 -20.438774 -15.127472 -5.30399 -390.53734 0 1415300 -390.53735 -390.53735 -0.72390544 0.84932158 -1.9522214 -1.0688165 -390.53735 0 1415400 -390.53736 -390.53736 -0.14331623 -0.24664014 -0.18662699 0.0033184241 -390.53736 0 1415500 -390.53736 -390.53736 1.0286511 0.2301723 0.76504095 2.09074 -390.53736 0 1415600 -390.53736 -390.53736 0.2180276 -0.00060256803 0.50193744 0.15274794 -390.53736 0 1415700 -390.53736 -390.53736 -0.00050249729 -0.0012168082 0.0055817722 -0.0058724559 -390.53736 0 1415800 -390.53736 -390.53736 0.007929714 0.0078249997 0.0055458705 0.010418272 -390.53736 0 1415900 -390.53736 -390.53736 0.006622613 0.0077814938 0.0036694819 0.0084168633 -390.53736 0 1416000 -390.53736 -390.53736 0.0013821622 0.0018273288 -0.0002390058 0.0025581636 -390.53736 0 1416100 -390.53736 -390.53736 0.00235589 0.0027776897 0.0032267225 0.0010632579 -390.53736 0 1416200 -390.53736 -390.53736 3.5475702e-05 0.00029617423 -0.00016734234 -2.2404784e-05 -390.53736 0 1416300 -390.53736 -390.53736 3.8087484e-05 0.00012084182 7.7640742e-05 -8.4220106e-05 -390.53736 0 1416400 -390.53736 -390.53736 6.4843248e-05 6.5927152e-05 7.8007593e-05 5.0595e-05 -390.53736 0 1416500 -390.53736 -390.53736 -1.8072496e-08 -2.3319375e-07 -9.6903838e-08 2.758801e-07 -390.53736 0 1416554 -390.53736 -390.53736 2.0009122e-09 -1.1627479e-08 2.7074826e-08 -9.4446098e-09 -390.53736 0 Loop time of 1.06456 on 1 procs for 1476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.536003668 -390.537356281 -390.537356281 Force two-norm initial, final = 0.402498 9.52589e-11 Force max component initial, final = 0.383417 3.25963e-11 Final line search alpha, max atom move = 1 3.25963e-11 Iterations, force evaluations = 1476 2952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85766 | 0.85766 | 0.85766 | 0.0 | 80.56 Neigh | 0.053825 | 0.053825 | 0.053825 | 0.0 | 5.06 Comm | 0.037387 | 0.037387 | 0.037387 | 0.0 | 3.51 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.03 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.14 Other | | 0.1139 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416554 -390.50682 -390.50682 164.55815 52.535841 52.735016 388.40358 -390.50682 0 1416600 -390.50852 -390.50852 9.806444 2.1575407 30.381058 -3.1192664 -390.50852 0 1416700 -390.50863 -390.50863 1.5900703 4.8161633 -1.338702 1.2927496 -390.50863 0 1416800 -390.50863 -390.50863 -0.14982461 -0.25187054 -0.11057269 -0.087030608 -390.50863 0 1416900 -390.50863 -390.50863 0.047991268 0.047350224 0.089464487 0.0071590913 -390.50863 0 1417000 -390.50863 -390.50863 -0.035484164 -0.02483788 -0.022597591 -0.059017022 -390.50863 0 1417100 -390.50863 -390.50863 0.0089775629 0.010226741 0.06228419 -0.045578242 -390.50863 0 1417200 -390.50863 -390.50863 -0.0045520571 -0.01094661 0.00064382267 -0.0033533835 -390.50863 0 1417300 -390.50863 -390.50863 0.01700839 0.017245835 0.0093487442 0.024430591 -390.50863 0 1417400 -390.50863 -390.50863 -0.0037080683 -0.0038649417 -0.0040200806 -0.0032391827 -390.50863 0 1417500 -390.50863 -390.50863 7.6118164e-05 -8.1404555e-06 0.0002172691 1.9225853e-05 -390.50863 0 1417600 -390.50863 -390.50863 8.4191346e-05 0.00037083861 -4.8782196e-07 -0.00011777675 -390.50863 0 1417700 -390.50863 -390.50863 -1.1349606e-07 3.3540081e-07 8.889607e-08 -7.6478508e-07 -390.50863 0 1417729 -390.50863 -390.50863 -8.4908842e-08 -1.2560438e-07 -2.2929392e-08 -1.0619276e-07 -390.50863 0 Loop time of 0.851633 on 1 procs for 1175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506821126 -390.508634174 -390.508634174 Force two-norm initial, final = 0.493162 2.3307e-10 Force max component initial, final = 0.46759 1.51255e-10 Final line search alpha, max atom move = 1 1.51255e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6825 | 0.6825 | 0.6825 | 0.0 | 80.14 Neigh | 0.048478 | 0.048478 | 0.048478 | 0.0 | 5.69 Comm | 0.030053 | 0.030053 | 0.030053 | 0.0 | 3.53 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.03 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.14 Other | | 0.0892 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417729 -390.47895 -390.47895 180.8412 102.73257 49.435977 390.35506 -390.47895 0 1417800 -390.48089 -390.48089 -24.96626 -26.866628 -26.435455 -21.596697 -390.48089 0 1417900 -390.48095 -390.48095 -2.5275718 -3.3096961 -3.8090789 -0.46394039 -390.48095 0 1418000 -390.48096 -390.48096 -1.9290862 -2.9102484 -1.7664314 -1.1105788 -390.48096 0 1418100 -390.48096 -390.48096 0.59974435 0.38217942 0.47221058 0.94484307 -390.48096 0 1418200 -390.48096 -390.48096 -0.0015040749 0.022645919 0.010668047 -0.037826191 -390.48096 0 1418300 -390.48096 -390.48096 -0.096867249 -0.12266785 -0.18406029 0.0161264 -390.48096 0 1418400 -390.48096 -390.48096 0.0022102753 0.0022200555 0.0025008032 0.0019099672 -390.48096 0 1418500 -390.48096 -390.48096 -0.0047891084 -0.0050764626 -0.0053283744 -0.0039624882 -390.48096 0 1418600 -390.48096 -390.48096 -1.8102314e-05 -2.9994298e-05 -8.9778367e-05 6.5465722e-05 -390.48096 0 1418700 -390.48096 -390.48096 -4.5052284e-06 4.4459815e-05 -3.1050796e-05 -2.6924705e-05 -390.48096 0 1418800 -390.48096 -390.48096 -1.9072375e-06 -1.9970563e-06 -1.8679462e-06 -1.8567099e-06 -390.48096 0 1418900 -390.48096 -390.48096 4.5474546e-09 1.9972236e-08 -2.5651707e-09 -3.764701e-09 -390.48096 0 1418904 -390.48096 -390.48096 1.2604868e-08 1.846523e-08 4.8980154e-09 1.4451357e-08 -390.48096 0 Loop time of 0.889713 on 1 procs for 1175 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478948673 -390.480956741 -390.480956741 Force two-norm initial, final = 0.506895 3.55143e-11 Force max component initial, final = 0.470044 2.22403e-11 Final line search alpha, max atom move = 1 2.22403e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70722 | 0.70722 | 0.70722 | 0.0 | 79.49 Neigh | 0.055053 | 0.055053 | 0.055053 | 0.0 | 6.19 Comm | 0.032027 | 0.032027 | 0.032027 | 0.0 | 3.60 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.13 Other | | 0.094 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 141 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418904 -390.45601 -390.45601 191.53734 169.1696 44.285422 361.15701 -390.45601 0 1419000 -390.4578 -390.4578 46.867622 47.424354 55.386726 37.791784 -390.4578 0 1419100 -390.45784 -390.45784 8.2375235 6.3815636 9.2113787 9.1196281 -390.45784 0 1419200 -390.45785 -390.45785 0.27615335 0.43034049 0.4520815 -0.053961939 -390.45785 0 1419300 -390.45785 -390.45785 0.011865581 -0.082306357 -0.11032305 0.22822615 -390.45785 0 1419400 -390.45785 -390.45785 0.07075194 0.033942434 -0.019172693 0.19748608 -390.45785 0 1419500 -390.45785 -390.45785 -0.0035748371 -0.0038885246 -0.0028346502 -0.0040013364 -390.45785 0 1419600 -390.45785 -390.45785 -0.0031716765 -0.0023740387 -0.0032891169 -0.003851874 -390.45785 0 1419700 -390.45785 -390.45785 9.4682985e-05 0.000329761 -0.00042880098 0.00038308893 -390.45785 0 1419800 -390.45785 -390.45785 -0.00024745452 -0.00027262215 -0.00025893411 -0.0002108073 -390.45785 0 1419891 -390.45785 -390.45785 9.9460124e-07 2.735842e-06 -4.7180911e-07 7.1977078e-07 -390.45785 0 Loop time of 0.742996 on 1 procs for 987 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.456005647 -390.457845545 -390.457845545 Force two-norm initial, final = 0.497764 9.62123e-09 Force max component initial, final = 0.435006 3.29574e-09 Final line search alpha, max atom move = 1 3.29574e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58746 | 0.58746 | 0.58746 | 0.0 | 79.07 Neigh | 0.050688 | 0.050688 | 0.050688 | 0.0 | 6.82 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 3.55 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.14 Other | | 0.07724 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419891 -390.44031 -390.44031 186.36451 199.51669 37.135446 322.44139 -390.44031 0 1419900 -390.44118 -390.44118 -24.30898 -18.499331 -54.674721 0.24711307 -390.44118 0 1420000 -390.44167 -390.44167 -5.3440605 -9.2769053 5.22354 -11.978816 -390.44167 0 1420100 -390.44175 -390.44175 -2.7707001 -1.8500348 -8.3367365 1.874671 -390.44175 0 1420200 -390.44175 -390.44175 1.9121137 1.9155437 2.865395 0.95540232 -390.44175 0 1420300 -390.44175 -390.44175 -0.22955718 -0.15815483 0.10715109 -0.6376678 -390.44175 0 1420400 -390.44175 -390.44175 -0.6692109 -0.22005022 -0.73005263 -1.0575299 -390.44175 0 1420500 -390.44175 -390.44175 -0.05474964 -0.068925812 -0.068727297 -0.026595813 -390.44175 0 1420600 -390.44175 -390.44175 0.023169694 0.01758593 0.028847459 0.023075693 -390.44175 0 1420700 -390.44175 -390.44175 0.01001406 -0.084091293 0.0314649 0.082668575 -390.44175 0 1420800 -390.44175 -390.44175 0.0060133384 -0.0026621039 0.018553826 0.0021482932 -390.44175 0 1420873 -390.44175 -390.44175 -0.0080147389 -0.023265079 0.002799603 -0.0035787408 -390.44175 0 Loop time of 0.764391 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.440314442 -390.441752526 -390.441752526 Force two-norm initial, final = 0.470361 2.94085e-05 Force max component initial, final = 0.388492 2.80344e-05 Final line search alpha, max atom move = 1 2.80344e-05 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59085 | 0.59085 | 0.59085 | 0.0 | 77.30 Neigh | 0.066175 | 0.066175 | 0.066175 | 0.0 | 8.66 Comm | 0.028081 | 0.028081 | 0.028081 | 0.0 | 3.67 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.03 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.14 Other | | 0.07803 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 174 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420873 -390.42976 -390.42976 125.74069 127.58075 13.287446 236.35388 -390.42976 0 1420900 -390.43032 -390.43032 58.85805 48.550188 34.985468 93.038495 -390.43032 0 1421000 -390.43046 -390.43046 -4.6692896 -6.6648652 -1.4951847 -5.8478189 -390.43046 0 1421100 -390.43051 -390.43051 -0.78603053 -0.14515464 -1.6695391 -0.54339786 -390.43051 0 1421200 -390.43051 -390.43051 10.03937 14.860985 0.74127163 14.515853 -390.43051 0 1421300 -390.43051 -390.43051 1.3759902 1.8578366 1.5229493 0.7471845 -390.43051 0 1421400 -390.43051 -390.43051 0.061180823 0.047350415 -0.076333242 0.2125253 -390.43051 0 1421500 -390.43051 -390.43051 -0.069340015 -0.15045822 -0.068800017 0.011238191 -390.43051 0 1421600 -390.43051 -390.43051 0.068742213 0.0752065 0.074261823 0.056758317 -390.43051 0 1421622 -390.43051 -390.43051 -0.0051989975 -0.0022395013 -0.0058822121 -0.0074752792 -390.43051 0 Loop time of 0.564136 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.429764546 -390.430511019 -390.430511019 Force two-norm initial, final = 0.331397 1.27461e-05 Force max component initial, final = 0.28486 9.00908e-06 Final line search alpha, max atom move = 1 9.00908e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43624 | 0.43624 | 0.43624 | 0.0 | 77.33 Neigh | 0.049471 | 0.049471 | 0.049471 | 0.0 | 8.77 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 3.64 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.14 Other | | 0.05695 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421622 -390.42363 -390.42363 109.43677 141.70904 4.9866756 181.61458 -390.42363 0 1421700 -390.42407 -390.42407 -39.708987 -15.857821 -104.97932 1.7101808 -390.42407 0 1421800 -390.42411 -390.42411 15.074982 5.9626822 28.909988 10.352276 -390.42411 0 1421900 -390.42411 -390.42411 -0.22335272 0.42595826 -1.3342065 0.23819007 -390.42411 0 1422000 -390.42411 -390.42411 0.4324426 0.45386099 0.34559306 0.49787375 -390.42411 0 1422100 -390.42411 -390.42411 -0.020141109 -0.042074851 0.018799384 -0.037147859 -390.42411 0 1422200 -390.42411 -390.42411 0.013751013 -0.0061183463 0.0061748187 0.041196566 -390.42411 0 1422300 -390.42411 -390.42411 -0.01950897 -0.10788201 0.032573221 0.016781881 -390.42411 0 1422400 -390.42411 -390.42411 -0.00084098147 -0.0067280417 -0.0036101029 0.0078152002 -390.42411 0 1422500 -390.42411 -390.42411 0.00039980997 0.00053053297 -0.00041188907 0.001080786 -390.42411 0 1422592 -390.42411 -390.42411 0.00020730412 0.00021374136 0.00018018406 0.00022798694 -390.42411 0 Loop time of 0.743494 on 1 procs for 970 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423632604 -390.424114941 -390.424114941 Force two-norm initial, final = 0.282058 4.99185e-07 Force max component initial, final = 0.218941 2.74847e-07 Final line search alpha, max atom move = 1 2.74847e-07 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59121 | 0.59121 | 0.59121 | 0.0 | 79.52 Neigh | 0.044333 | 0.044333 | 0.044333 | 0.0 | 5.96 Comm | 0.026508 | 0.026508 | 0.026508 | 0.0 | 3.57 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.14 Other | | 0.08021 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422592 -390.41932 -390.41932 43.022514 9.3523236 2.2589105 117.45631 -390.41932 0 1422600 -390.41934 -390.41934 70.585899 44.529075 119.65219 47.576428 -390.41934 0 1422700 -390.41942 -390.41942 -2.4011646 -3.423091 -1.9006167 -1.8797862 -390.41942 0 1422800 -390.41943 -390.41943 6.7093823 3.3830412 11.265975 5.4791312 -390.41943 0 1422900 -390.41943 -390.41943 1.3967577 0.56406837 3.063447 0.56275785 -390.41943 0 1423000 -390.41943 -390.41943 -0.067471205 1.0760938 -0.74632893 -0.53217848 -390.41943 0 1423100 -390.41943 -390.41943 0.39818709 0.22733481 0.69253231 0.27469415 -390.41943 0 1423200 -390.41943 -390.41943 0.009286262 0.153939 -0.13063896 0.0045587458 -390.41943 0 1423300 -390.41943 -390.41943 0.0040743831 0.015468275 0.010515368 -0.013760494 -390.41943 0 1423400 -390.41943 -390.41943 -0.0095599298 -0.0078927688 -0.01245013 -0.0083368909 -390.41943 0 1423500 -390.41943 -390.41943 0.0021821232 0.0026334455 0.0013389295 0.0025739948 -390.41943 0 1423600 -390.41943 -390.41943 7.5246398e-05 4.5915122e-05 0.00011214097 6.7683103e-05 -390.41943 0 1423700 -390.41943 -390.41943 1.4117869e-05 -3.2343361e-05 -1.3177317e-05 8.7874287e-05 -390.41943 0 1423800 -390.41943 -390.41943 2.8942284e-06 4.6939464e-06 1.555862e-06 2.4328769e-06 -390.41943 0 1423900 -390.41943 -390.41943 -3.1908914e-09 -8.1601958e-09 -2.3827113e-09 9.7023277e-10 -390.41943 0 1423922 -390.41943 -390.41943 3.1299406e-09 7.4131803e-09 5.5514275e-09 -3.5747862e-09 -390.41943 0 Loop time of 0.95936 on 1 procs for 1330 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419319125 -390.419434159 -390.419434159 Force two-norm initial, final = 0.143331 1.30334e-11 Force max component initial, final = 0.141625 8.9401e-12 Final line search alpha, max atom move = 1 8.9401e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78887 | 0.78887 | 0.78887 | 0.0 | 82.23 Neigh | 0.028755 | 0.028755 | 0.028755 | 0.0 | 3.00 Comm | 0.033745 | 0.033745 | 0.033745 | 0.0 | 3.52 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.14 Other | | 0.1063 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423922 -390.41506 -390.41506 34.805529 18.89611 1.8586342 83.661844 -390.41506 0 1424000 -390.41512 -390.41512 -16.202244 -13.364834 -22.59078 -12.651119 -390.41512 0 1424100 -390.41513 -390.41513 -1.7923833 -1.3020011 -2.8620007 -1.2131481 -390.41513 0 1424200 -390.41514 -390.41514 0.82868093 0.67387276 1.1591149 0.65305511 -390.41514 0 1424300 -390.41514 -390.41514 0.062842621 0.024288108 0.094226097 0.07001366 -390.41514 0 1424400 -390.41514 -390.41514 -0.17471789 -0.22045157 -0.14782797 -0.15587414 -390.41514 0 1424463 -390.41514 -390.41514 -0.0074217491 0.0078617755 -0.015503843 -0.01462318 -390.41514 0 Loop time of 0.409436 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.415059336 -390.415136499 -390.415136499 Force two-norm initial, final = 0.104103 3.45317e-05 Force max component initial, final = 0.100889 1.86987e-05 Final line search alpha, max atom move = 1 1.86987e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32054 | 0.32054 | 0.32054 | 0.0 | 78.29 Neigh | 0.030054 | 0.030054 | 0.030054 | 0.0 | 7.34 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 3.65 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.15 Other | | 0.04318 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424463 -390.41255 -390.41255 -28.009713 -112.40936 -4.1495409 32.529761 -390.41255 0 1424500 -390.41264 -390.41264 -0.64964233 -6.8674226 12.828899 -7.9104034 -390.41264 0 1424600 -390.41264 -390.41264 0.30095895 0.31409502 0.92426446 -0.33548262 -390.41264 0 1424700 -390.41264 -390.41264 0.16670668 0.13572168 0.20384256 0.16055581 -390.41264 0 1424800 -390.41264 -390.41264 0.026543744 0.034170341 0.041257372 0.004203517 -390.41264 0 1424900 -390.41264 -390.41264 -0.051578777 -0.055937212 -0.010133963 -0.088665157 -390.41264 0 1425000 -390.41264 -390.41264 -0.0086578242 0.014665703 -0.019634652 -0.021004524 -390.41264 0 1425100 -390.41264 -390.41264 0.00071482876 0.0029600862 0.001506619 -0.0023222189 -390.41264 0 1425200 -390.41264 -390.41264 2.8541242e-06 -1.568362e-05 3.7561454e-05 -1.3315462e-05 -390.41264 0 1425300 -390.41264 -390.41264 3.1061624e-05 2.6836316e-05 3.141807e-05 3.4930486e-05 -390.41264 0 1425400 -390.41264 -390.41264 6.3238368e-07 -1.4113827e-06 -8.6955988e-07 4.1780936e-06 -390.41264 0 1425500 -390.41264 -390.41264 7.5479582e-08 8.6481868e-08 7.8846499e-08 6.1110379e-08 -390.41264 0 1425600 -390.41264 -390.41264 -1.5216064e-07 -3.5935436e-08 -2.0457102e-07 -2.1597546e-07 -390.41264 0 1425651 -390.41264 -390.41264 1.7656054e-09 -1.3519236e-09 4.6434331e-09 2.0053066e-09 -390.41264 0 Loop time of 0.819485 on 1 procs for 1188 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412551164 -390.412640908 -390.412640908 Force two-norm initial, final = 0.145001 7.75325e-12 Force max component initial, final = 0.135569 5.59978e-12 Final line search alpha, max atom move = 1 5.59978e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69201 | 0.69201 | 0.69201 | 0.0 | 84.45 Neigh | 0.0072877 | 0.0072877 | 0.0072877 | 0.0 | 0.89 Comm | 0.027645 | 0.027645 | 0.027645 | 0.0 | 3.37 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.15 Other | | 0.09105 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425651 -390.41441 -390.41441 -62.161976 -116.74551 -10.98037 -58.760044 -390.41441 0 1425700 -390.41465 -390.41465 -1.2685298 -1.9148702 0.17519026 -2.0659094 -390.41465 0 1425800 -390.41466 -390.41466 -1.3510675 -0.6113069 -2.925232 -0.5166637 -390.41466 0 1425900 -390.41466 -390.41466 0.14353203 1.6006393 -2.7900349 1.6199917 -390.41466 0 1426000 -390.41466 -390.41466 -1.3242026 -1.8943698 -1.2037563 -0.87448153 -390.41466 0 1426100 -390.41466 -390.41466 -1.2578044 -0.75049954 -1.9649913 -1.0579225 -390.41466 0 1426200 -390.41466 -390.41466 -0.1395145 -0.36967831 -0.09712605 0.048260855 -390.41466 0 1426300 -390.41466 -390.41466 -0.0051065081 -0.032358588 0.0096643507 0.0073747127 -390.41466 0 1426400 -390.41466 -390.41466 0.0060732923 -0.012753027 0.028793397 0.002179507 -390.41466 0 1426500 -390.41466 -390.41466 -0.0044957228 -0.0018774785 -0.010443708 -0.0011659822 -390.41466 0 1426600 -390.41466 -390.41466 -0.00054091863 -2.7220663e-05 -0.00023114321 -0.001364392 -390.41466 0 1426608 -390.41466 -390.41466 -0.0014504462 -0.00089103323 -0.001805131 -0.0016551744 -390.41466 0 Loop time of 0.692427 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414413368 -390.414661741 -390.414661741 Force two-norm initial, final = 0.166288 5.06442e-06 Force max component initial, final = 0.140793 2.17656e-06 Final line search alpha, max atom move = 1 2.17656e-06 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56694 | 0.56694 | 0.56694 | 0.0 | 81.88 Neigh | 0.024485 | 0.024485 | 0.024485 | 0.0 | 3.54 Comm | 0.023769 | 0.023769 | 0.023769 | 0.0 | 3.43 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.04 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.23 Other | | 0.07536 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426608 -390.41975 -390.41975 -116.7482 -166.67412 -24.383463 -159.18701 -390.41975 0 1426700 -390.42046 -390.42046 0.95797209 -1.8631171 6.3774143 -1.6403809 -390.42046 0 1426800 -390.42049 -390.42049 -5.698118 -3.293336 -6.6172748 -7.1837433 -390.42049 0 1426900 -390.42049 -390.42049 1.8531062 2.1160499 0.90143281 2.5418358 -390.42049 0 1427000 -390.42049 -390.42049 0.96372342 0.68587962 2.97827 -0.77297933 -390.42049 0 1427100 -390.42049 -390.42049 -0.072582738 -0.063868878 -0.09258975 -0.061289586 -390.42049 0 1427200 -390.42049 -390.42049 -0.34106372 -0.39538351 -0.12286626 -0.5049414 -390.42049 0 1427300 -390.42049 -390.42049 0.022048594 0.005264611 0.015193933 0.045687238 -390.42049 0 1427400 -390.42049 -390.42049 0.0021910228 0.0061717469 0.0017434899 -0.0013421684 -390.42049 0 1427500 -390.42049 -390.42049 -0.023458481 -0.011633437 -0.063217594 0.0044755878 -390.42049 0 1427600 -390.42049 -390.42049 -0.0070802635 -0.0071301401 -0.0067179344 -0.0073927159 -390.42049 0 1427629 -390.42049 -390.42049 -0.035068613 -0.022361344 -0.030823486 -0.052021009 -390.42049 0 Loop time of 0.753288 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419752883 -390.420490561 -390.420490561 Force two-norm initial, final = 0.28863 7.87193e-05 Force max component initial, final = 0.200979 6.2722e-05 Final line search alpha, max atom move = 1 6.2722e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61265 | 0.61265 | 0.61265 | 0.0 | 81.33 Neigh | 0.031514 | 0.031514 | 0.031514 | 0.0 | 4.18 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 3.49 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.14 Other | | 0.0816 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427629 -390.4312 -390.4312 -129.53569 -173.25307 -32.414181 -182.93982 -390.4312 0 1427700 -390.43217 -390.43217 0.10144731 7.7856473 -10.673099 3.1917939 -390.43217 0 1427800 -390.43223 -390.43223 11.144298 12.886783 17.257921 3.2881891 -390.43223 0 1427900 -390.43225 -390.43225 0.8605454 0.86922523 0.9518156 0.76059538 -390.43225 0 1428000 -390.43225 -390.43225 0.44606644 0.47895313 0.48076188 0.3784843 -390.43225 0 1428100 -390.43225 -390.43225 -0.0053207861 -0.039647691 -0.22262184 0.24630717 -390.43225 0 1428200 -390.43225 -390.43225 -0.0036146097 0.025155246 -0.0069798334 -0.029019242 -390.43225 0 1428300 -390.43225 -390.43225 -0.054614144 -0.036474994 -0.097129088 -0.030238351 -390.43225 0 1428400 -390.43225 -390.43225 0.0085247972 -0.0032549122 0.020878816 0.0079504875 -390.43225 0 1428500 -390.43225 -390.43225 0.0012580798 0.0012154682 0.00014026462 0.0024185066 -390.43225 0 1428506 -390.43225 -390.43225 0.0011762707 0.00030932667 0.0032044848 1.5000557e-05 -390.43225 0 Loop time of 0.639437 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431202933 -390.432252257 -390.432252257 Force two-norm initial, final = 0.318007 4.48709e-06 Force max component initial, final = 0.220541 3.86172e-06 Final line search alpha, max atom move = 1 3.86172e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52011 | 0.52011 | 0.52011 | 0.0 | 81.34 Neigh | 0.026326 | 0.026326 | 0.026326 | 0.0 | 4.12 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 3.49 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.04 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.14 Other | | 0.06952 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428506 -390.44712 -390.44712 -95.380698 -104.67021 -22.431831 -159.04006 -390.44712 0 1428600 -390.44807 -390.44807 -3.5843507 -9.4820532 -2.2115706 0.94057171 -390.44807 0 1428700 -390.44808 -390.44808 -0.36222097 0.25990735 -0.82680437 -0.51976587 -390.44808 0 1428800 -390.44808 -390.44808 0.064825991 -0.035671416 -0.78147187 1.0116213 -390.44808 0 1428900 -390.44808 -390.44808 0.17770757 0.26101273 0.1459309 0.12617909 -390.44808 0 1429000 -390.44808 -390.44808 -0.074996741 -0.078567466 -0.039687742 -0.10673502 -390.44808 0 1429100 -390.44808 -390.44808 0.032445393 0.010682576 0.05335994 0.033293663 -390.44808 0 1429106 -390.44808 -390.44808 -0.0041688547 0.0049027528 -0.025380365 0.007971048 -390.44808 0 Loop time of 0.439337 on 1 procs for 600 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.447123791 -390.448082267 -390.448082267 Force two-norm initial, final = 0.246106 3.90147e-05 Force max component initial, final = 0.191674 3.05805e-05 Final line search alpha, max atom move = 1 3.05805e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34985 | 0.34985 | 0.34985 | 0.0 | 79.63 Neigh | 0.026122 | 0.026122 | 0.026122 | 0.0 | 5.95 Comm | 0.016031 | 0.016031 | 0.016031 | 0.0 | 3.65 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.14 Other | | 0.04658 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429106 -390.46446 -390.46446 -63.41243 -45.190923 -13.699746 -131.34662 -390.46446 0 1429200 -390.46526 -390.46526 0.82402132 3.2402999 -0.17971834 -0.58851759 -390.46526 0 1429300 -390.46527 -390.46527 1.1793333 0.71203868 1.3042643 1.5216967 -390.46527 0 1429400 -390.46527 -390.46527 1.2716527 0.76733555 0.78008702 2.2675357 -390.46527 0 1429500 -390.46527 -390.46527 0.049834496 0.047873468 0.14722677 -0.045596751 -390.46527 0 1429600 -390.46527 -390.46527 -0.004744074 0.0032626472 -0.020903513 0.0034086436 -390.46527 0 1429700 -390.46527 -390.46527 -0.0013047586 0.010536103 -0.00077704938 -0.013673329 -390.46527 0 1429741 -390.46527 -390.46527 -0.018606269 -0.016972869 -0.026479519 -0.012366419 -390.46527 0 Loop time of 0.451265 on 1 procs for 635 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.464455644 -390.46527247 -390.46527247 Force two-norm initial, final = 0.187551 4.34408e-05 Force max component initial, final = 0.158269 3.19003e-05 Final line search alpha, max atom move = 1 3.19003e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35252 | 0.35252 | 0.35252 | 0.0 | 78.12 Neigh | 0.035172 | 0.035172 | 0.035172 | 0.0 | 7.79 Comm | 0.016451 | 0.016451 | 0.016451 | 0.0 | 3.65 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.13 Other | | 0.04641 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 88 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429741 -390.48054 -390.48054 -63.49921 -20.832746 -4.6751873 -164.9897 -390.48054 0 1429800 -390.48137 -390.48137 -27.160355 -46.180553 -15.935968 -19.364544 -390.48137 0 1429900 -390.48146 -390.48146 0.52352379 3.9079418 0.24659017 -2.5839606 -390.48146 0 1430000 -390.48147 -390.48147 -1.9327113 -3.6635591 3.0870689 -5.2216437 -390.48147 0 1430100 -390.48147 -390.48147 -0.10720422 -0.24223188 -0.17084168 0.091460895 -390.48147 0 1430200 -390.48147 -390.48147 -0.1280465 -0.13315946 -0.15427596 -0.096704073 -390.48147 0 1430300 -390.48147 -390.48147 0.019881251 -0.11338322 0.069029116 0.10399786 -390.48147 0 1430400 -390.48147 -390.48147 -0.00632517 -0.025062461 -0.051924486 0.058011438 -390.48147 0 1430402 -390.48147 -390.48147 -0.0051909895 -0.0019783821 -0.007623103 -0.0059714835 -390.48147 0 Loop time of 0.560487 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480538544 -390.481473074 -390.481473074 Force two-norm initial, final = 0.213273 2.56937e-05 Force max component initial, final = 0.198776 9.18115e-06 Final line search alpha, max atom move = 1 9.18115e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4116 | 0.4116 | 0.4116 | 0.0 | 73.44 Neigh | 0.068977 | 0.068977 | 0.068977 | 0.0 | 12.31 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 3.86 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.13 Other | | 0.05738 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 180 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430402 -390.49502 -390.49502 -33.191652 21.898986 5.6748296 -127.14877 -390.49502 0 1430500 -390.49546 -390.49546 21.796408 20.213364 15.869246 29.306615 -390.49546 0 1430600 -390.49547 -390.49547 5.991767 6.6568235 8.6444811 2.6739963 -390.49547 0 1430700 -390.49547 -390.49547 0.04059153 -0.18579143 -0.31012502 0.61769104 -390.49547 0 1430800 -390.49547 -390.49547 -0.29561711 -0.30714311 -0.32295359 -0.25675463 -390.49547 0 1430900 -390.49547 -390.49547 -0.32125811 -0.70319491 -3.3266475 3.0660681 -390.49547 0 1431000 -390.49547 -390.49547 -0.055655318 -0.1285211 -0.016617279 -0.021827572 -390.49547 0 1431100 -390.49547 -390.49547 -0.0024757335 -0.022072964 0.10387996 -0.089234194 -390.49547 0 1431200 -390.49547 -390.49547 -0.043081853 -0.044393348 -0.01932823 -0.06552398 -390.49547 0 1431300 -390.49547 -390.49547 0.057111482 0.098955002 0.025106345 0.047273099 -390.49547 0 1431400 -390.49547 -390.49547 -0.0006267152 0.0020362142 0.0053071244 -0.0092234842 -390.49547 0 1431500 -390.49547 -390.49547 4.5848698e-05 -8.2535073e-05 0.00010572549 0.00011435568 -390.49547 0 1431600 -390.49547 -390.49547 0.00011586857 0.00022843482 -3.4925564e-05 0.00015409647 -390.49547 0 1431645 -390.49547 -390.49547 -3.5398145e-06 -9.5395838e-06 1.5302486e-05 -1.6382346e-05 -390.49547 0 Loop time of 0.887503 on 1 procs for 1243 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495023784 -390.495473192 -390.495473192 Force two-norm initial, final = 0.163218 2.95952e-08 Force max component initial, final = 0.153152 1.97365e-08 Final line search alpha, max atom move = 1 1.97365e-08 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7191 | 0.7191 | 0.7191 | 0.0 | 81.02 Neigh | 0.037147 | 0.037147 | 0.037147 | 0.0 | 4.19 Comm | 0.031695 | 0.031695 | 0.031695 | 0.0 | 3.57 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.17 Other | | 0.09788 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431645 -390.50243 -390.50243 7.6931913 52.138069 25.72645 -54.784945 -390.50243 0 1431700 -390.50247 -390.50247 -0.71464214 -1.3768109 0.34003886 -1.1071544 -390.50247 0 1431800 -390.50247 -390.50247 -0.24938319 0.27292674 -0.32719925 -0.69387705 -390.50247 0 1431900 -390.50247 -390.50247 0.022883621 -0.026012303 -0.0036454284 0.098308595 -390.50247 0 1432000 -390.50247 -390.50247 0.004516207 -0.00039703492 0.0022768253 0.011668831 -390.50247 0 1432100 -390.50247 -390.50247 0.018585314 -0.081728196 0.082538487 0.05494565 -390.50247 0 1432200 -390.50247 -390.50247 0.025135861 0.018403089 0.035106314 0.021898179 -390.50247 0 1432300 -390.50247 -390.50247 0.002260291 0.0023664391 0.0013611267 0.0030533071 -390.50247 0 1432400 -390.50247 -390.50247 0.00057405151 -3.4315379e-05 0.00062651051 0.0011299594 -390.50247 0 1432500 -390.50247 -390.50247 5.8929484e-06 5.8734808e-06 5.5280648e-06 6.2772998e-06 -390.50247 0 1432600 -390.50247 -390.50247 1.7769369e-07 3.0516822e-07 -5.890464e-07 8.1695923e-07 -390.50247 0 1432700 -390.50247 -390.50247 1.030221e-08 -4.2289689e-08 3.4499429e-08 3.869689e-08 -390.50247 0 1432706 -390.50247 -390.50247 -9.988787e-09 -1.4394577e-08 -1.3932946e-08 -1.6388376e-09 -390.50247 0 Loop time of 0.764124 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502434781 -390.502467203 -390.502467203 Force two-norm initial, final = 0.0965208 2.51141e-11 Force max component initial, final = 0.0659778 1.73335e-11 Final line search alpha, max atom move = 1 1.73335e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64222 | 0.64222 | 0.64222 | 0.0 | 84.05 Neigh | 0.0068719 | 0.0068719 | 0.0068719 | 0.0 | 0.90 Comm | 0.025735 | 0.025735 | 0.025735 | 0.0 | 3.37 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.15 Other | | 0.08795 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432706 -390.49764 -390.49764 56.871619 69.400592 53.073787 48.140478 -390.49764 0 1432800 -390.49784 -390.49784 0.019972441 -0.18560236 0.51434028 -0.26882059 -390.49784 0 1432900 -390.49784 -390.49784 1.5262992 3.9282101 -0.87744929 1.5281367 -390.49784 0 1433000 -390.49784 -390.49784 -0.042977195 -0.085865713 -0.058066795 0.015000923 -390.49784 0 1433089 -390.49784 -390.49784 0.025100868 -0.01809062 0.034225818 0.059167406 -390.49784 0 Loop time of 0.272156 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497641626 -390.497841451 -390.497841451 Force two-norm initial, final = 0.128977 8.67318e-05 Force max component initial, final = 0.0835796 7.12615e-05 Final line search alpha, max atom move = 1 7.12615e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21825 | 0.21825 | 0.21825 | 0.0 | 80.19 Neigh | 0.014627 | 0.014627 | 0.014627 | 0.0 | 5.37 Comm | 0.0097117 | 0.0097117 | 0.0097117 | 0.0 | 3.57 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.14 Other | | 0.02912 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433089 -390.48072 -390.48072 100.28593 87.749594 70.631233 142.47696 -390.48072 0 1433100 -390.4815 -390.4815 13.466704 -2.2265037 27.433458 15.193159 -390.4815 0 1433200 -390.48178 -390.48178 -0.19005213 1.1925438 -0.22413395 -1.5385662 -390.48178 0 1433300 -390.4818 -390.4818 -3.7449839 -3.573732 -5.5890651 -2.0721546 -390.4818 0 1433400 -390.4818 -390.4818 -0.51553042 -0.42142406 -0.65540959 -0.46975763 -390.4818 0 1433500 -390.4818 -390.4818 -0.091787891 -0.137599 -0.077750655 -0.06001402 -390.4818 0 1433600 -390.4818 -390.4818 0.068164996 0.079688355 0.087169542 0.037637091 -390.4818 0 1433700 -390.4818 -390.4818 0.065122289 0.008919009 0.13940826 0.047039595 -390.4818 0 1433800 -390.4818 -390.4818 0.008581738 0.0021729789 -0.0045285823 0.028100817 -390.4818 0 1433900 -390.4818 -390.4818 0.0018794292 0.0049990015 0.0012632806 -0.00062399448 -390.4818 0 1434000 -390.4818 -390.4818 0.0017784748 0.0029570823 0.0013777476 0.0010005944 -390.4818 0 1434100 -390.4818 -390.4818 0.0016903767 -0.00017220315 0.0044948506 0.00074848258 -390.4818 0 1434200 -390.4818 -390.4818 0.00091014144 0.00094852622 0.0010680414 0.00071385667 -390.4818 0 1434300 -390.4818 -390.4818 -0.0001020545 -0.00013931889 -0.00015840523 -8.4393901e-06 -390.4818 0 1434400 -390.4818 -390.4818 2.0909978e-05 4.8990096e-05 1.6503668e-07 1.3574802e-05 -390.4818 0 1434500 -390.4818 -390.4818 -1.5065929e-07 -9.6230927e-07 -2.2106813e-08 5.3243821e-07 -390.4818 0 1434565 -390.4818 -390.4818 -7.4351596e-08 -9.2922725e-08 -7.4835534e-08 -5.5296528e-08 -390.4818 0 Loop time of 1.07607 on 1 procs for 1476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480720489 -390.481803794 -390.481803794 Force two-norm initial, final = 0.24097 1.7842e-10 Force max component initial, final = 0.171603 1.11948e-10 Final line search alpha, max atom move = 1 1.11948e-10 Iterations, force evaluations = 1476 2951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87957 | 0.87957 | 0.87957 | 0.0 | 81.74 Neigh | 0.037361 | 0.037361 | 0.037361 | 0.0 | 3.47 Comm | 0.037689 | 0.037689 | 0.037689 | 0.0 | 3.50 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.03 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.15 Other | | 0.1196 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434565 -390.45623 -390.45623 154.23732 107.88843 95.149607 259.67393 -390.45623 0 1434600 -390.45839 -390.45839 -36.379578 -71.941756 19.648377 -56.845355 -390.45839 0 1434700 -390.45868 -390.45868 -1.6771882 -1.2071342 -1.6617408 -2.1626895 -390.45868 0 1434800 -390.4587 -390.4587 -1.9920911 -1.5355362 -1.4832886 -2.9574484 -390.4587 0 1434900 -390.45871 -390.45871 0.091967082 0.1796525 0.14203235 -0.045783606 -390.45871 0 1435000 -390.45871 -390.45871 0.027472455 0.086409603 0.045298601 -0.049290838 -390.45871 0 1435100 -390.45871 -390.45871 0.0017723589 -0.029138848 0.011268155 0.023187769 -390.45871 0 1435200 -390.45871 -390.45871 0.034043653 0.026191203 0.037682251 0.038257504 -390.45871 0 1435300 -390.45871 -390.45871 -0.016571901 -0.018075427 -0.0024905623 -0.029149713 -390.45871 0 1435365 -390.45871 -390.45871 0.0036140605 0.010990208 0.0012985905 -0.0014466173 -390.45871 0 Loop time of 0.628918 on 1 procs for 800 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.456234924 -390.458714422 -390.458714422 Force two-norm initial, final = 0.387683 1.46926e-05 Force max component initial, final = 0.31283 1.32461e-05 Final line search alpha, max atom move = 1 1.32461e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47848 | 0.47848 | 0.47848 | 0.0 | 76.08 Neigh | 0.060481 | 0.060481 | 0.060481 | 0.0 | 9.62 Comm | 0.023778 | 0.023778 | 0.023778 | 0.0 | 3.78 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.13 Other | | 0.0652 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 173 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435365 -390.42779 -390.42779 158.46555 52.049251 63.426569 359.92083 -390.42779 0 1435400 -390.43086 -390.43086 82.084501 64.106037 157.99998 24.147487 -390.43086 0 1435500 -390.43117 -390.43117 4.8858632 -12.572091 8.9566142 18.273067 -390.43117 0 1435600 -390.43123 -390.43123 8.1547182 7.9118175 8.5338429 8.0184941 -390.43123 0 1435700 -390.43124 -390.43124 0.95428981 1.2496908 0.49776019 1.1154185 -390.43124 0 1435800 -390.43124 -390.43124 0.0026393714 0.11721853 -0.25379025 0.14448984 -390.43124 0 1435900 -390.43124 -390.43124 -0.41372478 -0.51086033 -0.2047973 -0.52551672 -390.43124 0 1436000 -390.43124 -390.43124 -0.034082573 -0.036498778 -0.037684523 -0.028064418 -390.43124 0 1436100 -390.43124 -390.43124 0.0344902 0.01914279 0.046430812 0.037896997 -390.43124 0 1436171 -390.43124 -390.43124 -0.0033023051 -0.0020867519 -0.0052596147 -0.0025605487 -390.43124 0 Loop time of 0.686121 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42779375 -390.43123637 -390.43123637 Force two-norm initial, final = 0.477584 1.29694e-05 Force max component initial, final = 0.433746 6.34094e-06 Final line search alpha, max atom move = 1 6.34094e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49266 | 0.49266 | 0.49266 | 0.0 | 71.80 Neigh | 0.096915 | 0.096915 | 0.096915 | 0.0 | 14.13 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 3.95 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.13 Other | | 0.06842 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 263 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436171 -390.39902 -390.39902 198.57602 72.172329 91.195086 432.36064 -390.39902 0 1436200 -390.40236 -390.40236 -24.715522 17.933942 -47.525333 -44.555174 -390.40236 0 1436300 -390.40308 -390.40308 -7.7323539 -16.662133 -2.7463053 -3.7886232 -390.40308 0 1436400 -390.40312 -390.40312 1.3528492 0.47995464 1.6330827 1.9455102 -390.40312 0 1436500 -390.40315 -390.40315 -0.47829444 -0.1577356 -0.58670207 -0.69044566 -390.40315 0 1436600 -390.40315 -390.40315 -0.26569999 -0.88069867 -0.054475504 0.13807421 -390.40315 0 1436700 -390.40315 -390.40315 1.3095621 1.2394755 1.5801022 1.1091085 -390.40315 0 1436800 -390.40315 -390.40315 -0.64597032 0.54616935 -1.7579462 -0.72613408 -390.40315 0 1436900 -390.40316 -390.40316 0.32969435 0.31891181 0.43507427 0.23509697 -390.40316 0 1437000 -390.40316 -390.40316 0.017504206 0.011746691 0.03265525 0.0081106768 -390.40316 0 1437100 -390.40316 -390.40316 0.01016945 0.011114691 -0.0026905687 0.022084228 -390.40316 0 1437200 -390.40316 -390.40316 0.0013408027 0.0021160552 0.00059841709 0.0013079358 -390.40316 0 1437300 -390.40316 -390.40316 0.00055048606 0.00039408816 0.00047674325 0.00078062678 -390.40316 0 1437383 -390.40316 -390.40316 0.00012681167 0.00035511103 -2.2933039e-05 4.8257032e-05 -390.40316 0 Loop time of 0.883198 on 1 procs for 1212 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399016978 -390.403155048 -390.403155048 Force two-norm initial, final = 0.571831 5.3723e-07 Force max component initial, final = 0.521261 4.28393e-07 Final line search alpha, max atom move = 1 4.28393e-07 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68327 | 0.68327 | 0.68327 | 0.0 | 77.36 Neigh | 0.072354 | 0.072354 | 0.072354 | 0.0 | 8.19 Comm | 0.033089 | 0.033089 | 0.033089 | 0.0 | 3.75 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.06 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.14 Other | | 0.09274 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 203 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437383 -390.3741 -390.3741 210.85588 93.009804 86.672497 452.88534 -390.3741 0 1437400 -390.37727 -390.37727 -21.5634 -97.499939 7.9915438 24.818194 -390.37727 0 1437500 -390.37788 -390.37788 -8.9637048 -15.392271 -7.8936153 -3.6052285 -390.37788 0 1437600 -390.37793 -390.37793 -13.550388 -16.64985 -10.954494 -13.04682 -390.37793 0 1437700 -390.37796 -390.37796 0.86437417 -0.14060575 1.1593425 1.5743858 -390.37796 0 1437800 -390.37796 -390.37796 -0.10395305 0.0093347314 -0.20452655 -0.11666735 -390.37796 0 1437900 -390.37796 -390.37796 0.11162307 0.042784911 0.13766383 0.15442047 -390.37796 0 1438000 -390.37796 -390.37796 0.02299605 0.01138595 0.045165912 0.012436287 -390.37796 0 1438100 -390.37796 -390.37796 0.010072402 0.027910804 0.0031025952 -0.00079619471 -390.37796 0 1438200 -390.37796 -390.37796 -0.0019284735 0.0098596933 -0.0037302238 -0.01191489 -390.37796 0 1438300 -390.37796 -390.37796 -0.0014266292 -0.0009259138 -0.0027827485 -0.00057122518 -390.37796 0 1438400 -390.37796 -390.37796 5.1957367e-05 0.00038385395 -4.4088166e-06 -0.00022357304 -390.37796 0 1438500 -390.37796 -390.37796 2.4499093e-05 0.00016119731 -8.0677147e-05 -7.0228823e-06 -390.37796 0 1438600 -390.37796 -390.37796 1.9745426e-05 1.7427721e-05 3.5956272e-05 5.8522838e-06 -390.37796 0 1438700 -390.37796 -390.37796 7.630744e-07 1.5235567e-06 8.5065136e-07 -8.498484e-08 -390.37796 0 1438800 -390.37796 -390.37796 7.3710424e-10 2.2415031e-09 -5.9124869e-10 5.6105829e-10 -390.37796 0 1438844 -390.37796 -390.37796 -8.1360718e-12 9.4817535e-09 -8.8616227e-09 -6.4453905e-10 -390.37796 0 Loop time of 1.13644 on 1 procs for 1461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374095539 -390.377957637 -390.377957637 Force two-norm initial, final = 0.597192 1.73283e-11 Force max component initial, final = 0.54625 1.14416e-11 Final line search alpha, max atom move = 1 1.14416e-11 Iterations, force evaluations = 1461 2922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87686 | 0.87686 | 0.87686 | 0.0 | 77.16 Neigh | 0.094064 | 0.094064 | 0.094064 | 0.0 | 8.28 Comm | 0.041982 | 0.041982 | 0.041982 | 0.0 | 3.69 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.03 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.14 Other | | 0.1216 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 234 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438844 -390.35299 -390.35299 186.44524 130.33011 53.137552 375.86805 -390.35299 0 1438900 -390.35565 -390.35565 -1.7858355 26.412208 -1.5540745 -30.21564 -390.35565 0 1439000 -390.35579 -390.35579 -6.0057399 15.283568 8.0173125 -41.3181 -390.35579 0 1439100 -390.35584 -390.35584 -2.0664851 -2.9987089 -2.452512 -0.7482344 -390.35584 0 1439200 -390.35585 -390.35585 -0.024350846 0.63631533 0.19224116 -0.90160903 -390.35585 0 1439300 -390.35585 -390.35585 -0.1496772 -0.14443353 -0.23195321 -0.072644849 -390.35585 0 1439400 -390.35585 -390.35585 -0.073952725 -0.085755872 -0.060893673 -0.075208629 -390.35585 0 1439500 -390.35585 -390.35585 -0.25334757 -0.2189882 -0.15684598 -0.38420854 -390.35585 0 1439600 -390.35585 -390.35585 0.064976327 0.13763732 0.0036932796 0.053598382 -390.35585 0 1439700 -390.35585 -390.35585 0.011753668 -0.011563049 -0.082567777 0.12939183 -390.35585 0 1439800 -390.35585 -390.35585 -0.12902374 0.0058531891 -0.19774035 -0.19518407 -390.35585 0 1439900 -390.35585 -390.35585 0.049225203 0.087088564 0.021599159 0.038987885 -390.35585 0 1440000 -390.35585 -390.35585 -0.012965321 -0.022208826 -0.031005861 0.014318723 -390.35585 0 1440100 -390.35585 -390.35585 0.004192036 0.0050479306 -0.0087465158 0.016274693 -390.35585 0 1440200 -390.35585 -390.35585 -6.8328279e-05 -0.0025558707 0.00014687185 0.002204014 -390.35585 0 1440300 -390.35585 -390.35585 -9.4279302e-07 3.0433119e-05 -1.4379768e-07 -3.3117701e-05 -390.35585 0 1440400 -390.35585 -390.35585 1.1958498e-05 3.9673097e-05 -6.2656968e-06 2.468093e-06 -390.35585 0 1440462 -390.35585 -390.35585 3.7252338e-06 -1.6180946e-05 1.7561115e-06 2.5600535e-05 -390.35585 0 Loop time of 1.17181 on 1 procs for 1618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352992535 -390.35584678 -390.35584678 Force two-norm initial, final = 0.512454 3.87604e-08 Force max component initial, final = 0.453541 3.08891e-08 Final line search alpha, max atom move = 1 3.08891e-08 Iterations, force evaluations = 1618 3236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90747 | 0.90747 | 0.90747 | 0.0 | 77.44 Neigh | 0.09559 | 0.09559 | 0.09559 | 0.0 | 8.16 Comm | 0.043568 | 0.043568 | 0.043568 | 0.0 | 3.72 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.03 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.14 Other | | 0.1232 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 252 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440462 -390.33518 -390.33518 139.24208 66.844927 24.33208 326.54922 -390.33518 0 1440500 -390.33718 -390.33718 14.527849 -11.195444 13.16247 41.61652 -390.33718 0 1440600 -390.33734 -390.33734 -4.8127739 -0.86197587 -8.7430454 -4.8333003 -390.33734 0 1440700 -390.33738 -390.33738 9.4188684 18.02123 7.9121144 2.3232608 -390.33738 0 1440800 -390.33738 -390.33738 -0.39405726 -0.59997303 -0.88337445 0.3011757 -390.33738 0 1440900 -390.33739 -390.33739 -0.18910046 -0.26835031 -0.17706076 -0.12189032 -390.33739 0 1441000 -390.33739 -390.33739 0.5599303 1.1438872 0.071189156 0.46471455 -390.33739 0 1441100 -390.33739 -390.33739 -0.057737268 -0.087334739 0.01028324 -0.096160304 -390.33739 0 1441200 -390.33739 -390.33739 0.11892252 0.096528065 0.082577728 0.17766177 -390.33739 0 1441300 -390.33739 -390.33739 -0.065716157 -0.11706984 -0.050063007 -0.030015623 -390.33739 0 1441400 -390.33739 -390.33739 0.0045677351 -0.0048147076 0.01016988 0.0083480328 -390.33739 0 1441413 -390.33739 -390.33739 -0.0011121634 -0.0043939363 -0.000173674 0.0012311201 -390.33739 0 Loop time of 0.76746 on 1 procs for 951 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335182149 -390.337386904 -390.337386904 Force two-norm initial, final = 0.42919 7.01125e-06 Force max component initial, final = 0.394159 5.30496e-06 Final line search alpha, max atom move = 1 5.30496e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56759 | 0.56759 | 0.56759 | 0.0 | 73.96 Neigh | 0.089957 | 0.089957 | 0.089957 | 0.0 | 11.72 Comm | 0.029613 | 0.029613 | 0.029613 | 0.0 | 3.86 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.13 Other | | 0.07913 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 240 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441413 -390.34366 -390.34366 -36.059782 -7.0150148 -8.1819482 -92.982382 -390.34366 0 1441500 -390.34387 -390.34387 5.1061352 7.8688939 4.5521639 2.8973477 -390.34387 0 1441600 -390.34387 -390.34387 0.21777469 -0.33109499 0.32460825 0.65981081 -390.34387 0 1441700 -390.34387 -390.34387 0.63270228 1.1365432 0.64958635 0.11197734 -390.34387 0 1441800 -390.34387 -390.34387 -0.12385381 -0.46183529 -0.19930712 0.28958099 -390.34387 0 1441900 -390.34387 -390.34387 0.047663041 0.073337712 0.0068343254 0.062817086 -390.34387 0 1442000 -390.34387 -390.34387 -0.15365654 -0.097752215 -0.31879341 -0.044424003 -390.34387 0 1442100 -390.34387 -390.34387 0.001044445 0.00058276972 0.0010263835 0.0015241817 -390.34387 0 1442200 -390.34387 -390.34387 -0.00072333493 -0.00065431823 -0.00074561408 -0.00077007248 -390.34387 0 1442203 -390.34387 -390.34387 -0.00060928769 0.00035257606 -0.00074989771 -0.0014305414 -390.34387 0 Loop time of 0.524364 on 1 procs for 790 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343661261 -390.343870113 -390.343870113 Force two-norm initial, final = 0.121625 2.14852e-06 Force max component initial, final = 0.112262 1.72721e-06 Final line search alpha, max atom move = 1 1.72721e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42205 | 0.42205 | 0.42205 | 0.0 | 80.49 Neigh | 0.026679 | 0.026679 | 0.026679 | 0.0 | 5.09 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 3.52 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.14 Other | | 0.05632 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442203 -390.32443 -390.32443 107.51568 40.307119 13.219509 269.0204 -390.32443 0 1442300 -390.32588 -390.32588 -3.9100616 -12.558655 -2.638469 3.4669391 -390.32588 0 1442400 -390.32592 -390.32592 6.3972271 23.493808 3.6263499 -7.9284769 -390.32592 0 1442500 -390.32593 -390.32593 -1.5289479 -2.8595725 -1.3044131 -0.42285798 -390.32593 0 1442600 -390.32593 -390.32593 -1.1247335 -0.091606003 -1.3316026 -1.9509919 -390.32593 0 1442700 -390.32594 -390.32594 -0.41625475 -0.20068771 -0.75149973 -0.29657683 -390.32594 0 1442800 -390.32594 -390.32594 -0.068719877 -0.01406891 -0.021934721 -0.170156 -390.32594 0 1442900 -390.32594 -390.32594 0.008559816 0.012616729 0.022167135 -0.0091044164 -390.32594 0 1443000 -390.32594 -390.32594 -0.050872469 -0.033077057 -0.066030762 -0.053509587 -390.32594 0 1443100 -390.32594 -390.32594 -0.0072612097 -0.011859587 -0.0067096359 -0.0032144061 -390.32594 0 1443200 -390.32594 -390.32594 -0.0019579721 -0.0034344071 -0.0026811755 0.00024166623 -390.32594 0 1443201 -390.32594 -390.32594 0.00084841873 -0.0004217371 0.00075755109 0.0022094422 -390.32594 0 Loop time of 0.758631 on 1 procs for 998 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32442841 -390.325935154 -390.325935154 Force two-norm initial, final = 0.350611 2.88088e-06 Force max component initial, final = 0.32478 2.66717e-06 Final line search alpha, max atom move = 1 2.66717e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57393 | 0.57393 | 0.57393 | 0.0 | 75.65 Neigh | 0.077426 | 0.077426 | 0.077426 | 0.0 | 10.21 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 3.80 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.13 Other | | 0.07728 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 214 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443201 -390.30882 -390.30882 69.159756 27.211024 -41.117342 221.38559 -390.30882 0 1443300 -390.30979 -390.30979 -0.5767088 -37.604546 4.749906 31.124514 -390.30979 0 1443400 -390.3098 -390.3098 -7.7493637 -6.4551792 -8.4638361 -8.3290757 -390.3098 0 1443500 -390.30981 -390.30981 -0.13178991 0.35156288 -0.13970601 -0.60722659 -390.30981 0 1443600 -390.30981 -390.30981 0.028227394 -0.092891346 0.76591931 -0.58834579 -390.30981 0 1443700 -390.30981 -390.30981 -0.035247655 -0.27231111 0.088759984 0.07780816 -390.30981 0 1443800 -390.30981 -390.30981 0.0032246531 -0.051736263 0.078882919 -0.017472696 -390.30981 0 1443900 -390.30981 -390.30981 -0.0075433314 0.043611806 -0.037867228 -0.028374572 -390.30981 0 1444000 -390.30981 -390.30981 0.0013543591 -0.012038377 -0.013975609 0.030077063 -390.30981 0 1444100 -390.30981 -390.30981 0.00066094731 -0.00025627401 6.0573466e-05 0.0021785425 -390.30981 0 1444200 -390.30981 -390.30981 0.00024662354 0.00058160291 0.00093703778 -0.00077877007 -390.30981 0 1444224 -390.30981 -390.30981 0.00018226191 -4.0270127e-05 4.1261899e-05 0.00054579395 -390.30981 0 Loop time of 0.775387 on 1 procs for 1023 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308817782 -390.30981232 -390.30981232 Force two-norm initial, final = 0.291557 6.78812e-07 Force max component initial, final = 0.267325 6.58984e-07 Final line search alpha, max atom move = 1 6.58984e-07 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59869 | 0.59869 | 0.59869 | 0.0 | 77.21 Neigh | 0.065212 | 0.065212 | 0.065212 | 0.0 | 8.41 Comm | 0.028775 | 0.028775 | 0.028775 | 0.0 | 3.71 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.14 Other | | 0.08139 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 176 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444224 -390.29626 -390.29626 65.46819 52.122113 -47.600919 191.88338 -390.29626 0 1444300 -390.29693 -390.29693 -20.483198 -41.571252 -15.800838 -4.0775036 -390.29693 0 1444400 -390.29695 -390.29695 -4.7489766 -9.229404 -3.1692555 -1.8482705 -390.29695 0 1444500 -390.29696 -390.29696 0.89412951 -0.23333877 1.6193917 1.2963356 -390.29696 0 1444600 -390.29696 -390.29696 0.87312793 2.0991421 0.4658685 0.054373222 -390.29696 0 1444700 -390.29696 -390.29696 0.37586668 0.20661695 0.5078979 0.4130852 -390.29696 0 1444800 -390.29696 -390.29696 -1.0654773 -0.67638506 -1.3944991 -1.1255478 -390.29696 0 1444900 -390.29696 -390.29696 -0.037397919 -0.071553567 -0.068802883 0.028162694 -390.29696 0 1445000 -390.29696 -390.29696 -0.13200295 -0.11224521 -0.11569663 -0.16806699 -390.29696 0 1445100 -390.29696 -390.29696 0.01573393 0.0090674556 0.031017079 0.0071172559 -390.29696 0 1445124 -390.29696 -390.29696 0.026417054 0.047053484 0.014883381 0.017314297 -390.29696 0 Loop time of 0.683284 on 1 procs for 900 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.296262199 -390.296963748 -390.296963748 Force two-norm initial, final = 0.260949 8.63589e-05 Force max component initial, final = 0.231732 5.68312e-05 Final line search alpha, max atom move = 1 5.68312e-05 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5334 | 0.5334 | 0.5334 | 0.0 | 78.06 Neigh | 0.049931 | 0.049931 | 0.049931 | 0.0 | 7.31 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 3.74 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.14 Other | | 0.07329 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445124 -390.28753 -390.28753 68.447088 91.908539 -38.894091 152.32681 -390.28753 0 1445200 -390.28796 -390.28796 -9.5158267 -18.573678 -0.81480212 -9.1590003 -390.28796 0 1445300 -390.28797 -390.28797 -1.6745058 -4.4899743 1.5453378 -2.0788809 -390.28797 0 1445400 -390.28798 -390.28798 2.742434 0.38395171 6.2565666 1.5867838 -390.28798 0 1445500 -390.28799 -390.28799 -0.17490921 -0.97181665 0.7933475 -0.34625849 -390.28799 0 1445600 -390.28799 -390.28799 -0.42510658 -1.0915908 0.32574339 -0.50947233 -390.28799 0 1445700 -390.28799 -390.28799 0.37054704 0.23755023 0.55158476 0.32250613 -390.28799 0 1445800 -390.28799 -390.28799 -0.0098483362 1.2213422 -0.7768935 -0.4739937 -390.28799 0 1445854 -390.28799 -390.28799 -0.023440178 -0.026782872 -0.021812935 -0.021724728 -390.28799 0 Loop time of 0.528434 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.287532711 -390.287986114 -390.287986114 Force two-norm initial, final = 0.229715 6.0571e-05 Force max component initial, final = 0.183987 3.2352e-05 Final line search alpha, max atom move = 1 3.2352e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43401 | 0.43401 | 0.43401 | 0.0 | 82.13 Neigh | 0.015749 | 0.015749 | 0.015749 | 0.0 | 2.98 Comm | 0.01839 | 0.01839 | 0.01839 | 0.0 | 3.48 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.15 Other | | 0.05938 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445854 -390.28323 -390.28323 79.979853 145.45904 -27.137796 121.61832 -390.28323 0 1445900 -390.28347 -390.28347 1.2871298 -8.2990638 17.535218 -5.3747644 -390.28347 0 1446000 -390.2835 -390.2835 -0.67352562 -3.3047766 3.9391745 -2.6549747 -390.2835 0 1446100 -390.2835 -390.2835 11.750755 14.283487 9.0802594 11.888519 -390.2835 0 1446200 -390.2835 -390.2835 -6.7631522 -7.7519877 -6.059424 -6.4780449 -390.2835 0 1446300 -390.2835 -390.2835 -0.77955342 -0.27076838 -1.9172809 -0.15061094 -390.2835 0 1446400 -390.2835 -390.2835 -0.012378409 -0.067090912 0.12806572 -0.098110032 -390.2835 0 1446500 -390.2835 -390.2835 -0.015172551 -0.018980534 -0.029622358 0.0030852392 -390.2835 0 1446600 -390.2835 -390.2835 -0.0054096068 0.0055787416 -0.016332373 -0.0054751893 -390.2835 0 1446651 -390.2835 -390.2835 -0.020511191 -0.021134282 -0.026435361 -0.013963932 -390.2835 0 Loop time of 0.600537 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283227924 -390.283501345 -390.283501345 Force two-norm initial, final = 0.236818 4.4571e-05 Force max component initial, final = 0.175719 3.19415e-05 Final line search alpha, max atom move = 1 3.19415e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47354 | 0.47354 | 0.47354 | 0.0 | 78.85 Neigh | 0.037794 | 0.037794 | 0.037794 | 0.0 | 6.29 Comm | 0.022058 | 0.022058 | 0.022058 | 0.0 | 3.67 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.14 Other | | 0.06614 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446651 -390.28283 -390.28283 27.751764 52.294295 -17.557026 48.518023 -390.28283 0 1446700 -390.28287 -390.28287 -4.7133021 -5.6980457 -3.5043004 -4.9375604 -390.28287 0 1446800 -390.28287 -390.28287 -2.9423477 -5.1216401 0.89197133 -4.5973744 -390.28287 0 1446900 -390.28287 -390.28287 -0.035463807 -0.11035293 0.19379358 -0.18983207 -390.28287 0 1447000 -390.28287 -390.28287 0.6032086 -0.043917618 0.7681753 1.0853681 -390.28287 0 1447100 -390.28287 -390.28287 0.097428629 0.049888222 0.1358921 0.10650556 -390.28287 0 1447143 -390.28287 -390.28287 -0.026812472 -0.0042920204 -0.03282474 -0.043320655 -390.28287 0 Loop time of 0.369424 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.28282657 -390.282873236 -390.282873236 Force two-norm initial, final = 0.091249 8.00067e-05 Force max component initial, final = 0.0631815 5.23404e-05 Final line search alpha, max atom move = 1 5.23404e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30155 | 0.30155 | 0.30155 | 0.0 | 81.63 Neigh | 0.012021 | 0.012021 | 0.012021 | 0.0 | 3.25 Comm | 0.013042 | 0.013042 | 0.013042 | 0.0 | 3.53 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.15 Other | | 0.04217 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447143 -390.28263 -390.28263 -2.4631843 8.595875 -9.0671428 -6.9182851 -390.28263 0 1447200 -390.28263 -390.28263 -0.050425768 0.13752437 -0.43735073 0.14854906 -390.28263 0 1447300 -390.28263 -390.28263 -0.0042496893 0.00038800069 0.0012686985 -0.014405767 -390.28263 0 1447400 -390.28263 -390.28263 -0.011688926 -0.022453485 -0.0078575164 -0.0047557763 -390.28263 0 1447500 -390.28263 -390.28263 -0.054458315 -0.05175958 -0.053433115 -0.058182251 -390.28263 0 1447565 -390.28263 -390.28263 0.0026504716 0.0059151615 0.0030390441 -0.0010027909 -390.28263 0 Loop time of 0.295475 on 1 procs for 422 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282634238 -390.282634704 -390.282634704 Force two-norm initial, final = 0.0173604 9.27234e-06 Force max component initial, final = 0.0109554 7.14689e-06 Final line search alpha, max atom move = 1 7.14689e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25023 | 0.25023 | 0.25023 | 0.0 | 84.69 Neigh | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.32 Comm | 0.010029 | 0.010029 | 0.010029 | 0.0 | 3.39 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.15 Other | | 0.03375 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447565 -390.28295 -390.28295 -40.866895 -55.630685 0.015904612 -66.985905 -390.28295 0 1447600 -390.28302 -390.28302 -59.675701 -64.38573 -66.527337 -48.114037 -390.28302 0 1447700 -390.28303 -390.28303 1.1213281 1.8035132 0.027829679 1.5326412 -390.28303 0 1447800 -390.28303 -390.28303 -4.6502014 -3.5770681 -7.6481658 -2.7253703 -390.28303 0 1447900 -390.28304 -390.28304 -0.054596092 -0.51180839 0.06658732 0.28143279 -390.28304 0 1448000 -390.28304 -390.28304 0.024212411 -0.014069664 0.012991981 0.073714914 -390.28304 0 1448100 -390.28304 -390.28304 -0.010256473 -0.018763512 -0.00810579 -0.003900117 -390.28304 0 1448200 -390.28304 -390.28304 -0.011083448 0.013959081 -0.016502142 -0.030707283 -390.28304 0 1448296 -390.28304 -390.28304 -0.010363497 -0.02173022 -0.0015775252 -0.0077827466 -390.28304 0 Loop time of 0.509059 on 1 procs for 731 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282950478 -390.283036058 -390.283036058 Force two-norm initial, final = 0.10854 2.81069e-05 Force max component initial, final = 0.0809356 2.62549e-05 Final line search alpha, max atom move = 1 2.62549e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41626 | 0.41626 | 0.41626 | 0.0 | 81.77 Neigh | 0.018845 | 0.018845 | 0.018845 | 0.0 | 3.70 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 3.45 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.14 Other | | 0.05553 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448296 -390.28742 -390.28742 -80.964055 -123.96847 10.249236 -129.17293 -390.28742 0 1448300 -390.28744 -390.28744 32.319484 1.3828418 93.678877 1.896732 -390.28744 0 1448400 -390.28772 -390.28772 2.338048 18.958588 -15.999309 4.054865 -390.28772 0 1448500 -390.28773 -390.28773 -0.051848754 -1.4404732 2.0091561 -0.72422925 -390.28773 0 1448600 -390.28773 -390.28773 0.084364011 3.8095544 -5.5536756 1.9972132 -390.28773 0 1448700 -390.28774 -390.28774 -0.86873162 -0.34585305 -1.8611165 -0.39922536 -390.28774 0 1448800 -390.28774 -390.28774 0.070238091 0.41468258 -0.55321735 0.34924905 -390.28774 0 1448900 -390.28774 -390.28774 -0.075643779 -0.072704228 -0.10571052 -0.048516585 -390.28774 0 1448940 -390.28774 -390.28774 -0.0085304748 -0.0082152372 -0.015384218 -0.0019919688 -390.28774 0 Loop time of 0.437461 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.287417792 -390.287737673 -390.287737673 Force two-norm initial, final = 0.22293 5.48631e-05 Force max component initial, final = 0.156062 1.8583e-05 Final line search alpha, max atom move = 1 1.8583e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36832 | 0.36832 | 0.36832 | 0.0 | 84.20 Neigh | 0.0057333 | 0.0057333 | 0.0057333 | 0.0 | 1.31 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 3.35 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.14 Other | | 0.04803 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448940 -390.29648 -390.29648 -70.455602 -71.232398 19.811109 -159.94552 -390.29648 0 1449000 -390.29695 -390.29695 -4.6595651 0.64939483 -7.0444086 -7.5836816 -390.29695 0 1449100 -390.29697 -390.29697 3.7631513 11.719624 -4.2028808 3.7727113 -390.29697 0 1449200 -390.29698 -390.29698 -4.2629394 -7.4119355 -1.6760942 -3.7007886 -390.29698 0 1449300 -390.29698 -390.29698 1.9755649 3.8425568 0.29360328 1.7905348 -390.29698 0 1449400 -390.29699 -390.29699 2.1372424 4.642189 -0.20154232 1.9710804 -390.29699 0 1449500 -390.29699 -390.29699 3.568557 2.3905576 5.5847394 2.7303739 -390.29699 0 1449600 -390.29699 -390.29699 1.2249856 1.3706334 2.06768 0.23664347 -390.29699 0 1449700 -390.29699 -390.29699 -0.000888354 0.00069471651 -0.0045488811 0.0011891026 -390.29699 0 1449800 -390.29699 -390.29699 0.030704719 0.044420728 0.036112581 0.011580847 -390.29699 0 1449883 -390.29699 -390.29699 0.00036517008 6.3356501e-05 0.0010995739 -6.7420145e-05 -390.29699 0 Loop time of 0.687465 on 1 procs for 943 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.296481778 -390.296988698 -390.296988698 Force two-norm initial, final = 0.223696 2.25611e-06 Force max component initial, final = 0.193214 1.328e-06 Final line search alpha, max atom move = 1 1.328e-06 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57228 | 0.57228 | 0.57228 | 0.0 | 83.24 Neigh | 0.013877 | 0.013877 | 0.013877 | 0.0 | 2.02 Comm | 0.023395 | 0.023395 | 0.023395 | 0.0 | 3.40 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.15 Other | | 0.07675 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449883 -390.30953 -390.30953 -54.71465 -27.658966 32.812418 -169.2974 -390.30953 0 1449900 -390.31002 -390.31002 -41.977689 -27.142974 -44.722257 -54.067836 -390.31002 0 1450000 -390.31021 -390.31021 -4.4656457 0.81227688 -8.6319314 -5.5772825 -390.31021 0 1450100 -390.31021 -390.31021 16.162617 8.6971377 22.943871 16.846841 -390.31021 0 1450200 -390.31022 -390.31022 -0.017596777 -0.21643477 0.00083614155 0.16280829 -390.31022 0 1450300 -390.31022 -390.31022 0.49430544 -0.0098565743 1.0200479 0.47272495 -390.31022 0 1450400 -390.31022 -390.31022 0.00050181487 -0.015559318 -0.00044939656 0.017514159 -390.31022 0 1450450 -390.31022 -390.31022 -0.016527763 -0.05076171 -0.0016548474 0.0028332672 -390.31022 0 Loop time of 0.42988 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309534451 -390.310215938 -390.310215938 Force two-norm initial, final = 0.225031 6.53648e-05 Force max component initial, final = 0.204478 6.13018e-05 Final line search alpha, max atom move = 1 6.13018e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34788 | 0.34788 | 0.34788 | 0.0 | 80.93 Neigh | 0.019271 | 0.019271 | 0.019271 | 0.0 | 4.48 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 3.52 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.15 Other | | 0.04684 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450450 -390.32589 -390.32589 -69.388428 -16.431743 6.1536307 -197.88717 -390.32589 0 1450500 -390.32676 -390.32676 -31.67935 -12.410313 -51.823428 -30.80431 -390.32676 0 1450600 -390.32683 -390.32683 3.7667168 0.27657097 6.3484076 4.6751717 -390.32683 0 1450700 -390.32683 -390.32683 -5.279217 -6.9025348 -7.0953968 -1.8397195 -390.32683 0 1450800 -390.32684 -390.32684 -0.56781168 -1.4942296 0.025871512 -0.23507689 -390.32684 0 1450900 -390.32684 -390.32684 0.25414079 0.61772347 0.0018432773 0.14285562 -390.32684 0 1451000 -390.32684 -390.32684 0.0033882351 0.0049218148 0.0037154807 0.0015274096 -390.32684 0 1451003 -390.32684 -390.32684 -0.045681075 -0.088309665 -0.018823 -0.029910558 -390.32684 0 Loop time of 0.420601 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325894796 -390.326839213 -390.326839213 Force two-norm initial, final = 0.257599 0.000115212 Force max component initial, final = 0.238975 0.000106628 Final line search alpha, max atom move = 1 0.000106628 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32587 | 0.32587 | 0.32587 | 0.0 | 77.48 Neigh | 0.035468 | 0.035468 | 0.035468 | 0.0 | 8.43 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 3.65 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.14 Other | | 0.04323 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451003 -390.34393 -390.34393 -94.826571 -18.809512 -31.955873 -233.71433 -390.34393 0 1451100 -390.34536 -390.34536 0.3191247 -15.825045 9.5158418 7.2665772 -390.34536 0 1451200 -390.34538 -390.34538 -3.1739619 -7.1346924 -1.2764807 -1.1107125 -390.34538 0 1451300 -390.34538 -390.34538 0.026572497 -0.028860835 -0.271036 0.37961432 -390.34538 0 1451400 -390.34538 -390.34538 -0.58419207 -1.0492882 -0.37955157 -0.32373646 -390.34538 0 1451500 -390.34538 -390.34538 0.39633951 0.44536152 -0.04790604 0.79156306 -390.34538 0 1451600 -390.34538 -390.34538 0.0029697342 0.040037668 -0.02800402 -0.0031244458 -390.34538 0 1451619 -390.34538 -390.34538 -0.010028915 -0.066506362 0.015328578 0.021091039 -390.34538 0 Loop time of 0.470619 on 1 procs for 616 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343926196 -390.345381772 -390.345381772 Force two-norm initial, final = 0.307118 9.79712e-05 Force max component initial, final = 0.2822 8.02841e-05 Final line search alpha, max atom move = 1 8.02841e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36937 | 0.36937 | 0.36937 | 0.0 | 78.49 Neigh | 0.033405 | 0.033405 | 0.033405 | 0.0 | 7.10 Comm | 0.017042 | 0.017042 | 0.017042 | 0.0 | 3.62 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.14 Other | | 0.05004 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451619 -390.36401 -390.36401 -139.11787 -87.309598 -56.818253 -273.22577 -390.36401 0 1451700 -390.36618 -390.36618 21.654279 50.633918 29.131854 -14.802936 -390.36618 0 1451800 -390.36624 -390.36624 0.473097 1.3073744 0.38572795 -0.27381138 -390.36624 0 1451900 -390.36624 -390.36624 -0.22787209 -0.44735321 -0.34347685 0.10721379 -390.36624 0 1452000 -390.36624 -390.36624 0.87317783 1.2353272 0.84283583 0.54137042 -390.36624 0 1452100 -390.36624 -390.36624 -0.10601869 -0.097553229 -0.075619885 -0.14488297 -390.36624 0 1452200 -390.36624 -390.36624 0.011729949 -0.012864308 0.083603668 -0.035549514 -390.36624 0 1452300 -390.36624 -390.36624 0.01029867 0.0083565936 0.01711264 0.0054267747 -390.36624 0 1452385 -390.36624 -390.36624 0.011487063 0.016003606 0.016200451 0.0022571325 -390.36624 0 Loop time of 0.566882 on 1 procs for 766 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.364013443 -390.366241755 -390.366241755 Force two-norm initial, final = 0.377149 2.78926e-05 Force max component initial, final = 0.329842 1.955e-05 Final line search alpha, max atom move = 1 1.955e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4548 | 0.4548 | 0.4548 | 0.0 | 80.23 Neigh | 0.029772 | 0.029772 | 0.029772 | 0.0 | 5.25 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 3.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.14 Other | | 0.0614 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452385 -390.38924 -390.38924 -209.74493 -126.99877 -60.666505 -441.56952 -390.38924 0 1452400 -390.39184 -390.39184 -139.8188 -317.50879 -73.914776 -28.032816 -390.39184 0 1452500 -390.39275 -390.39275 -2.4784566 -4.9213258 -2.4232392 -0.090804885 -390.39275 0 1452600 -390.39281 -390.39281 -1.4803316 0.04558966 -1.9280949 -2.5584895 -390.39281 0 1452700 -390.39283 -390.39283 1.7293927 2.8643162 1.4760995 0.84776227 -390.39283 0 1452800 -390.39284 -390.39284 -0.38157323 0.10157261 -1.1089266 -0.13736567 -390.39284 0 1452900 -390.39284 -390.39284 0.15680646 0.31747637 -0.27191117 0.42485418 -390.39284 0 1453000 -390.39284 -390.39284 0.090160337 -0.28883204 0.056149914 0.50316314 -390.39284 0 1453100 -390.39284 -390.39284 -0.0085801816 -0.014031142 -0.02716777 0.015458367 -390.39284 0 1453200 -390.39284 -390.39284 -0.036637597 -0.036995137 -0.036149579 -0.036768076 -390.39284 0 1453300 -390.39284 -390.39284 0.016320413 0.1048045 -0.0018556933 -0.053987573 -390.39284 0 1453400 -390.39284 -390.39284 -0.0032926666 -0.0014648198 -0.0027106164 -0.0057025637 -390.39284 0 1453500 -390.39284 -390.39284 -0.00040514076 -0.00042023033 -0.00038334409 -0.00041184787 -390.39284 0 1453580 -390.39284 -390.39284 2.628483e-06 3.9099648e-06 2.232675e-06 1.7428092e-06 -390.39284 0 Loop time of 0.938897 on 1 procs for 1195 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389240534 -390.39283731 -390.39283731 Force two-norm initial, final = 0.579681 5.93938e-09 Force max component initial, final = 0.532887 4.71633e-09 Final line search alpha, max atom move = 1 4.71633e-09 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73869 | 0.73869 | 0.73869 | 0.0 | 78.68 Neigh | 0.065862 | 0.065862 | 0.065862 | 0.0 | 7.01 Comm | 0.033685 | 0.033685 | 0.033685 | 0.0 | 3.59 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.03 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.13 Other | | 0.09915 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453580 -390.42264 -390.42264 -260.05496 -126.97617 -56.267322 -596.92138 -390.42264 0 1453600 -390.42684 -390.42684 -32.394142 -56.268276 -19.016031 -21.898121 -390.42684 0 1453700 -390.42774 -390.42774 -7.0315639 -18.210488 -0.76606642 -2.1181376 -390.42774 0 1453800 -390.42779 -390.42779 13.938972 21.014752 5.3002349 15.501928 -390.42779 0 1453900 -390.4278 -390.4278 -0.90865778 -0.59976438 -0.94516907 -1.1810399 -390.4278 0 1454000 -390.4278 -390.4278 0.35449542 -0.1177509 0.8069165 0.37432066 -390.4278 0 1454100 -390.4278 -390.4278 0.075331626 0.12718078 0.23690083 -0.13808673 -390.4278 0 1454200 -390.4278 -390.4278 0.20126588 0.1726425 0.051777748 0.37937739 -390.4278 0 1454207 -390.4278 -390.4278 -0.046087776 -0.04445339 -0.048027735 -0.045782203 -390.4278 0 Loop time of 0.501153 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422644793 -390.427803035 -390.427803035 Force two-norm initial, final = 0.759055 0.000103948 Force max component initial, final = 0.720039 5.78917e-05 Final line search alpha, max atom move = 1 5.78917e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37671 | 0.37671 | 0.37671 | 0.0 | 75.17 Neigh | 0.054648 | 0.054648 | 0.054648 | 0.0 | 10.90 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 3.72 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.13 Other | | 0.05034 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 145 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454207 -390.46181 -390.46181 -268.93128 -112.61148 -69.200434 -624.98192 -390.46181 0 1454300 -390.46706 -390.46706 -31.63925 -33.293929 -36.614852 -25.00897 -390.46706 0 1454400 -390.46715 -390.46715 -6.8442179 -4.676407 -10.348303 -5.5079434 -390.46715 0 1454500 -390.46716 -390.46716 0.36561389 0.75098886 0.10268705 0.24316575 -390.46716 0 1454600 -390.46716 -390.46716 -1.2632245 -0.15179488 -0.98007978 -2.6577987 -390.46716 0 1454700 -390.46716 -390.46716 0.0035481602 -0.0017729581 -0.00071221118 0.01312965 -390.46716 0 1454800 -390.46716 -390.46716 -0.0018843614 -0.10874608 0.068518128 0.034574867 -390.46716 0 1454850 -390.46716 -390.46716 -0.036919774 -0.037314987 -0.036968657 -0.036475679 -390.46716 0 Loop time of 0.512214 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461807071 -390.467163764 -390.467163764 Force two-norm initial, final = 0.790992 9.05572e-05 Force max component initial, final = 0.75353 4.49585e-05 Final line search alpha, max atom move = 1 4.49585e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3743 | 0.3743 | 0.3743 | 0.0 | 73.08 Neigh | 0.068706 | 0.068706 | 0.068706 | 0.0 | 13.41 Comm | 0.019723 | 0.019723 | 0.019723 | 0.0 | 3.85 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.12 Other | | 0.04872 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 195 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454850 -390.50135 -390.50135 -248.07794 -90.230106 -79.043964 -574.95976 -390.50135 0 1454900 -390.50574 -390.50574 -25.834075 -46.191164 -43.334749 12.02369 -390.50574 0 1455000 -390.50594 -390.50594 -17.908662 -14.534669 -21.177653 -18.013663 -390.50594 0 1455100 -390.50596 -390.50596 0.31349466 0.34413132 0.23887409 0.35747855 -390.50596 0 1455200 -390.50596 -390.50596 0.42333096 0.78726689 -0.067881076 0.55060707 -390.50596 0 1455300 -390.50596 -390.50596 -0.84585723 -1.1365831 -0.55955785 -0.84143071 -390.50596 0 1455400 -390.50596 -390.50596 0.18508365 0.16994751 0.25283181 0.13247163 -390.50596 0 1455500 -390.50596 -390.50596 -0.052194127 -0.059746545 -0.041876555 -0.054959281 -390.50596 0 1455554 -390.50596 -390.50596 0.00026899754 -0.0070280455 0.0025441946 0.0052908435 -390.50596 0 Loop time of 0.585547 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501349361 -390.50596486 -390.50596486 Force two-norm initial, final = 0.728217 1.10973e-05 Force max component initial, final = 0.692898 8.46399e-06 Final line search alpha, max atom move = 1 8.46399e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43667 | 0.43667 | 0.43667 | 0.0 | 74.57 Neigh | 0.067346 | 0.067346 | 0.067346 | 0.0 | 11.50 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 3.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.13 Other | | 0.05852 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 178 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455554 -390.53505 -390.53505 -221.45776 -112.16938 -85.785089 -466.4188 -390.53505 0 1455600 -390.53777 -390.53777 46.493056 43.063666 30.558018 65.857484 -390.53777 0 1455700 -390.53806 -390.53806 -3.9554693 -5.3209981 -0.83804156 -5.7073683 -390.53806 0 1455800 -390.53807 -390.53807 -1.8026096 0.44186181 -2.843334 -3.0063566 -390.53807 0 1455900 -390.53807 -390.53807 -1.1821014 -1.1951355 -1.2418711 -1.1092975 -390.53807 0 1456000 -390.53807 -390.53807 -0.34291593 -0.29028112 -0.3022205 -0.43624619 -390.53807 0 1456100 -390.53807 -390.53807 0.0021932461 0.046316375 -0.014900311 -0.024836325 -390.53807 0 1456200 -390.53807 -390.53807 0.012885969 0.013074644 0.010804927 0.014778337 -390.53807 0 1456300 -390.53807 -390.53807 -0.001603318 -0.0038322671 0.0012551371 -0.0022328239 -390.53807 0 1456400 -390.53807 -390.53807 -3.4951468e-05 -6.1843955e-05 -0.00025844754 0.00021543709 -390.53807 0 1456500 -390.53807 -390.53807 -6.954953e-05 0.00013374951 -0.00049604239 0.0001536443 -390.53807 0 1456600 -390.53807 -390.53807 -2.7474477e-05 -3.2781737e-05 -0.00017101684 0.00012137514 -390.53807 0 1456637 -390.53807 -390.53807 -3.6944262e-06 2.076948e-06 -6.0169657e-06 -7.1432609e-06 -390.53807 0 Loop time of 0.821637 on 1 procs for 1083 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535051471 -390.538067563 -390.538067563 Force two-norm initial, final = 0.604134 3.26484e-08 Force max component initial, final = 0.561845 9.15855e-09 Final line search alpha, max atom move = 1 9.15855e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65478 | 0.65478 | 0.65478 | 0.0 | 79.69 Neigh | 0.050141 | 0.050141 | 0.050141 | 0.0 | 6.10 Comm | 0.029098 | 0.029098 | 0.029098 | 0.0 | 3.54 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.14 Other | | 0.08625 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456637 -390.5582 -390.5582 -172.41844 -124.95564 -82.628291 -309.67139 -390.5582 0 1456700 -390.55936 -390.55936 -7.8961386 -9.2095672 2.3365742 -16.815423 -390.55936 0 1456800 -390.5594 -390.5594 -5.7490411 -7.2251704 -7.0181579 -3.0037951 -390.5594 0 1456900 -390.5594 -390.5594 1.2007201 1.275414 1.3011002 1.0256461 -390.5594 0 1457000 -390.5594 -390.5594 -0.021153516 -0.1559016 0.043082893 0.049358158 -390.5594 0 1457100 -390.5594 -390.5594 0.010182982 0.0992645 -0.053299388 -0.015416167 -390.5594 0 1457200 -390.5594 -390.5594 -0.017371417 0.00025124596 -0.010119778 -0.042245719 -390.5594 0 1457297 -390.5594 -390.5594 -0.0037146736 -0.0057466936 -0.0040628812 -0.001334446 -390.5594 0 Loop time of 0.512495 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.558198676 -390.55940048 -390.55940048 Force two-norm initial, final = 0.424873 1.30169e-05 Force max component initial, final = 0.372894 6.91792e-06 Final line search alpha, max atom move = 1 6.91792e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40055 | 0.40055 | 0.40055 | 0.0 | 78.16 Neigh | 0.038986 | 0.038986 | 0.038986 | 0.0 | 7.61 Comm | 0.018745 | 0.018745 | 0.018745 | 0.0 | 3.66 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.13 Other | | 0.05343 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457297 -390.56558 -390.56558 -80.375326 -94.467365 -39.282512 -107.3761 -390.56558 0 1457300 -390.56559 -390.56559 -48.029193 -48.715785 -52.339653 -43.03214 -390.56559 0 1457400 -390.56572 -390.56572 -1.2308555 -1.27684 -2.212408 -0.20331856 -390.56572 0 1457500 -390.56573 -390.56573 -0.0068517183 0.0059699315 -0.047002291 0.020477205 -390.56573 0 1457600 -390.56573 -390.56573 -0.07136113 -0.08246296 -0.087209188 -0.044411242 -390.56573 0 1457700 -390.56573 -390.56573 -0.029515853 -0.012500041 -0.038658159 -0.03738936 -390.56573 0 1457800 -390.56573 -390.56573 -0.01628212 -0.020269167 -0.0057984489 -0.022778745 -390.56573 0 1457900 -390.56573 -390.56573 -0.008585009 -0.0097222989 0.0025744831 -0.018607211 -390.56573 0 1457954 -390.56573 -390.56573 -0.0064907044 0.0026779481 -0.015260742 -0.0068893187 -390.56573 0 Loop time of 0.503154 on 1 procs for 657 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.565581011 -390.565726857 -390.565726857 Force two-norm initial, final = 0.180905 2.07667e-05 Force max component initial, final = 0.129264 1.83691e-05 Final line search alpha, max atom move = 1 1.83691e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40673 | 0.40673 | 0.40673 | 0.0 | 80.84 Neigh | 0.024195 | 0.024195 | 0.024195 | 0.0 | 4.81 Comm | 0.017541 | 0.017541 | 0.017541 | 0.0 | 3.49 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.05 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.14 Other | | 0.05372 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457954 -390.55639 -390.55639 12.117301 -59.544663 -3.8053112 99.701878 -390.55639 0 1458000 -390.55654 -390.55654 5.755903 8.4064312 3.7326912 5.1285865 -390.55654 0 1458100 -390.55655 -390.55655 1.7828704 1.7895961 1.2321505 2.3268646 -390.55655 0 1458200 -390.55655 -390.55655 0.43682083 0.4435636 0.26429422 0.60260468 -390.55655 0 1458300 -390.55655 -390.55655 0.035462087 0.049686127 0.0019335774 0.054766557 -390.55655 0 1458400 -390.55655 -390.55655 0.005447378 0.0056996389 0.0060785016 0.0045639934 -390.55655 0 1458500 -390.55655 -390.55655 0.0031597457 0.0018887048 0.0041108909 0.0034796415 -390.55655 0 1458600 -390.55655 -390.55655 0.00026120822 3.1016422e-05 0.00017360499 0.00057900325 -390.55655 0 1458700 -390.55655 -390.55655 -0.0011511847 -0.00073204031 -0.001489106 -0.0012324078 -390.55655 0 1458702 -390.55655 -390.55655 -0.00018214507 -0.00020413153 -0.00019722866 -0.00014507504 -390.55655 0 Loop time of 0.528987 on 1 procs for 748 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.556391718 -390.556549939 -390.556549939 Force two-norm initial, final = 0.145335 5.76906e-07 Force max component initial, final = 0.120012 2.45751e-07 Final line search alpha, max atom move = 1 2.45751e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43849 | 0.43849 | 0.43849 | 0.0 | 82.89 Neigh | 0.013574 | 0.013574 | 0.013574 | 0.0 | 2.57 Comm | 0.018002 | 0.018002 | 0.018002 | 0.0 | 3.40 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.14 Other | | 0.05805 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458702 -390.5345 -390.5345 80.583356 -29.194324 16.115236 254.82916 -390.5345 0 1458800 -390.53551 -390.53551 11.331263 11.8706 9.9778443 12.145345 -390.53551 0 1458900 -390.53554 -390.53554 -1.3442786 -1.2811256 -0.22127866 -2.5304317 -390.53554 0 1459000 -390.53554 -390.53554 0.14953412 0.10030469 0.22916824 0.11912945 -390.53554 0 1459100 -390.53554 -390.53554 -0.031861011 -0.041458751 0.0034547946 -0.057579075 -390.53554 0 1459200 -390.53554 -390.53554 -0.076899207 -0.10703279 -0.077381103 -0.04628373 -390.53554 0 1459300 -390.53554 -390.53554 -0.0030593237 -0.0035360209 -0.0030325561 -0.002609394 -390.53554 0 1459400 -390.53554 -390.53554 -0.0063274419 -0.00054210911 -0.0061684515 -0.012271765 -390.53554 0 1459500 -390.53554 -390.53554 0.0045031576 0.0020306864 0.0055049181 0.0059738683 -390.53554 0 1459592 -390.53554 -390.53554 2.0272364e-05 0.00027044759 -0.00029785402 8.822352e-05 -390.53554 0 Loop time of 0.683936 on 1 procs for 890 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.534497126 -390.53553813 -390.53553813 Force two-norm initial, final = 0.322437 5.0226e-07 Force max component initial, final = 0.306745 3.58605e-07 Final line search alpha, max atom move = 1 3.58605e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54217 | 0.54217 | 0.54217 | 0.0 | 79.27 Neigh | 0.043224 | 0.043224 | 0.043224 | 0.0 | 6.32 Comm | 0.024453 | 0.024453 | 0.024453 | 0.0 | 3.58 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.13 Other | | 0.07302 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459592 -390.50612 -390.50612 140.48825 16.650666 34.989383 369.82471 -390.50612 0 1459600 -390.50735 -390.50735 144.09029 144.95595 124.46981 162.84511 -390.50735 0 1459700 -390.5078 -390.5078 -4.9444615 0.76203069 -11.56293 -4.0324855 -390.5078 0 1459800 -390.50782 -390.50782 -0.62019106 -0.4838897 -0.2894685 -1.087215 -390.50782 0 1459900 -390.50782 -390.50782 1.21344 3.5057896 -0.091016813 0.22554723 -390.50782 0 1460000 -390.50782 -390.50782 -0.15528733 -0.24082778 -0.17084218 -0.054192043 -390.50782 0 1460100 -390.50782 -390.50782 -0.28165699 -0.49938379 -0.24790827 -0.097678921 -390.50782 0 1460159 -390.50782 -390.50782 -0.003139276 -0.0032142096 -0.00075613884 -0.0054474794 -390.50782 0 Loop time of 0.436215 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50611673 -390.50781868 -390.50781868 Force two-norm initial, final = 0.464956 1.45883e-05 Force max component initial, final = 0.445245 6.55701e-06 Final line search alpha, max atom move = 1 6.55701e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34584 | 0.34584 | 0.34584 | 0.0 | 79.28 Neigh | 0.026923 | 0.026923 | 0.026923 | 0.0 | 6.17 Comm | 0.015582 | 0.015582 | 0.015582 | 0.0 | 3.57 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.14 Other | | 0.04715 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460159 -390.47646 -390.47646 162.07898 61.364006 34.350176 390.52275 -390.47646 0 1460200 -390.47836 -390.47836 15.736992 23.254685 17.623145 6.3331471 -390.47836 0 1460300 -390.4785 -390.4785 4.2898333 8.4544505 4.4229556 -0.0079062259 -390.4785 0 1460400 -390.47854 -390.47854 0.78881927 0.82051702 0.30983822 1.2361026 -390.47854 0 1460500 -390.47854 -390.47854 0.066015685 -0.0036422959 -0.33086173 0.53255108 -390.47854 0 1460600 -390.47854 -390.47854 0.37145741 0.58529623 0.46011707 0.068958948 -390.47854 0 1460700 -390.47854 -390.47854 0.74721182 1.2517313 0.59099907 0.39890509 -390.47854 0 1460800 -390.47854 -390.47854 0.062179255 0.089395305 0.023622464 0.073519997 -390.47854 0 1460900 -390.47854 -390.47854 -0.0087264295 -0.0054735767 -0.0063663595 -0.014339352 -390.47854 0 1460985 -390.47854 -390.47854 -0.0013874264 0.010648943 -0.013641221 -0.0011700014 -390.47854 0 Loop time of 0.631516 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476459805 -390.47853929 -390.47853929 Force two-norm initial, final = 0.496646 3.41304e-05 Force max component initial, final = 0.47026 1.6433e-05 Final line search alpha, max atom move = 1 1.6433e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4999 | 0.4999 | 0.4999 | 0.0 | 79.16 Neigh | 0.042275 | 0.042275 | 0.042275 | 0.0 | 6.69 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 3.55 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.13 Other | | 0.06592 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460985 -390.44973 -390.44973 175.46043 115.24228 33.272044 377.86695 -390.44973 0 1461000 -390.45126 -390.45126 26.970561 48.576629 33.902547 -1.5674919 -390.45126 0 1461100 -390.45175 -390.45175 2.8975626 3.8915981 5.2384657 -0.43737591 -390.45175 0 1461200 -390.45179 -390.45179 -0.063323669 -0.61613235 0.82801101 -0.40184967 -390.45179 0 1461300 -390.4518 -390.4518 -0.0001309118 0.074783888 0.019662849 -0.094839472 -390.4518 0 1461400 -390.4518 -390.4518 -0.051887698 -0.06634371 0.0022845069 -0.091603892 -390.4518 0 1461500 -390.4518 -390.4518 0.28526855 0.12847856 0.44156182 0.28576528 -390.4518 0 1461600 -390.4518 -390.4518 0.059132812 0.20843641 -0.04600724 0.014969266 -390.4518 0 1461700 -390.4518 -390.4518 -0.0056225708 -0.023898094 -0.0026988697 0.0097292514 -390.4518 0 1461800 -390.4518 -390.4518 0.0072769342 -0.013776902 0.07320914 -0.037601435 -390.4518 0 1461900 -390.4518 -390.4518 0.0017144355 0.0031377951 0.00015818705 0.0018473243 -390.4518 0 1462000 -390.4518 -390.4518 0.00099804403 0.0021930075 -9.5211312e-05 0.00089633588 -390.4518 0 1462100 -390.4518 -390.4518 2.2262142e-07 2.4560789e-07 4.2577312e-07 -3.5167536e-09 -390.4518 0 1462200 -390.4518 -390.4518 -4.2078183e-09 1.2349697e-08 3.7818346e-08 -6.2791498e-08 -390.4518 0 1462218 -390.4518 -390.4518 -9.3323513e-10 -2.3169311e-09 -9.3015277e-10 4.4737844e-10 -390.4518 0 Loop time of 0.849449 on 1 procs for 1233 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449729294 -390.451795951 -390.451795951 Force two-norm initial, final = 0.495259 1.13472e-11 Force max component initial, final = 0.455135 3.33267e-12 Final line search alpha, max atom move = 1 3.33267e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68971 | 0.68971 | 0.68971 | 0.0 | 81.20 Neigh | 0.04057 | 0.04057 | 0.04057 | 0.0 | 4.78 Comm | 0.02977 | 0.02977 | 0.02977 | 0.0 | 3.50 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.14 Other | | 0.08799 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462218 -390.42891 -390.42891 187.75491 183.36454 32.475248 347.42494 -390.42891 0 1462300 -390.43068 -390.43068 -12.380651 -15.047234 -6.9331413 -15.161579 -390.43068 0 1462400 -390.43074 -390.43074 -9.5111331 -12.010797 -5.8549555 -10.667647 -390.43074 0 1462500 -390.43075 -390.43075 0.02186753 0.077573239 0.045864408 -0.057835056 -390.43075 0 1462600 -390.43075 -390.43075 -0.37549795 -0.6955171 0.13413692 -0.56511365 -390.43075 0 1462700 -390.43075 -390.43075 0.16495021 0.33505339 -0.30342764 0.46322487 -390.43075 0 1462800 -390.43075 -390.43075 0.027728349 0.25944895 0.078611253 -0.25487516 -390.43075 0 1462900 -390.43075 -390.43075 0.050849264 -0.01040993 0.10364444 0.05931328 -390.43075 0 1463000 -390.43075 -390.43075 -0.044348359 -0.032753592 -0.035112729 -0.065178756 -390.43075 0 1463100 -390.43075 -390.43075 -0.0062650872 -0.0051762235 0.0035462099 -0.017165248 -390.43075 0 1463200 -390.43075 -390.43075 -0.003748342 -0.0010190205 -0.0091391146 -0.0010868909 -390.43075 0 1463300 -390.43075 -390.43075 -7.4820099e-05 0.0012892706 -0.0010004765 -0.00051325448 -390.43075 0 1463400 -390.43075 -390.43075 -4.5644015e-06 -3.7158734e-05 5.678925e-06 1.7786605e-05 -390.43075 0 1463500 -390.43075 -390.43075 1.2097964e-06 1.8401968e-06 6.9513181e-07 1.0940606e-06 -390.43075 0 1463600 -390.43075 -390.43075 -1.4756906e-07 -1.0010205e-07 -3.8614234e-07 4.3537215e-08 -390.43075 0 1463700 -390.43075 -390.43075 7.7508651e-08 9.9692992e-08 7.2742837e-08 6.0090124e-08 -390.43075 0 1463736 -390.43075 -390.43075 -9.3189715e-09 -2.5368904e-08 7.2352411e-09 -9.8232521e-09 -390.43075 0 Loop time of 1.12053 on 1 procs for 1518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.428905902 -390.430746355 -390.430746355 Force two-norm initial, final = 0.489442 3.41182e-11 Force max component initial, final = 0.418592 3.05696e-11 Final line search alpha, max atom move = 1 3.05696e-11 Iterations, force evaluations = 1518 3036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92045 | 0.92045 | 0.92045 | 0.0 | 82.14 Neigh | 0.038406 | 0.038406 | 0.038406 | 0.0 | 3.43 Comm | 0.038306 | 0.038306 | 0.038306 | 0.0 | 3.42 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.15 Other | | 0.1214 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463736 -390.41518 -390.41518 146.32536 137.0084 17.147289 284.8204 -390.41518 0 1463800 -390.41623 -390.41623 -16.759315 -22.573806 5.2964815 -33.000619 -390.41623 0 1463900 -390.41637 -390.41637 -4.5726868 -2.9486647 -3.56559 -7.2038058 -390.41637 0 1464000 -390.41638 -390.41638 -1.1812302 -1.4083302 2.8622962 -4.9976567 -390.41638 0 1464100 -390.41638 -390.41638 2.04069 2.1541917 0.85229837 3.1155799 -390.41638 0 1464200 -390.41638 -390.41638 -0.095612169 -0.94471525 0.48487359 0.17300516 -390.41638 0 1464300 -390.41638 -390.41638 -0.047349736 -0.26595312 0.056903103 0.067000813 -390.41638 0 1464400 -390.41638 -390.41638 0.20208366 0.24601951 0.12062284 0.23960862 -390.41638 0 1464445 -390.41638 -390.41638 -0.010871218 -0.0066667892 -0.01482739 -0.011119476 -390.41638 0 Loop time of 0.54475 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.415176146 -390.416384844 -390.416384844 Force two-norm initial, final = 0.39253 2.76997e-05 Force max component initial, final = 0.343274 1.78784e-05 Final line search alpha, max atom move = 1 1.78784e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42117 | 0.42117 | 0.42117 | 0.0 | 77.31 Neigh | 0.047423 | 0.047423 | 0.047423 | 0.0 | 8.71 Comm | 0.019745 | 0.019745 | 0.019745 | 0.0 | 3.62 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.14 Other | | 0.05554 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464445 -390.40571 -390.40571 125.35189 136.58278 8.9467921 230.52609 -390.40571 0 1464500 -390.40628 -390.40628 -27.649863 -2.1647382 -104.09927 23.314418 -390.40628 0 1464600 -390.40637 -390.40637 1.1058238 1.5513362 0.33670615 1.4294289 -390.40637 0 1464700 -390.40638 -390.40638 -1.0688165 -1.7300348 -2.1747165 0.69830167 -390.40638 0 1464800 -390.40638 -390.40638 -0.3582408 0.4370025 -0.58704564 -0.92467926 -390.40638 0 1464900 -390.40638 -390.40638 -0.37300465 -0.98186291 0.3076993 -0.44485033 -390.40638 0 1465000 -390.40638 -390.40638 0.18244252 0.062873023 0.43493016 0.049524375 -390.40638 0 1465100 -390.40638 -390.40638 0.084186773 0.18924046 0.023253637 0.040066228 -390.40638 0 1465200 -390.40638 -390.40638 0.013116465 0.083661641 0.017899054 -0.0622113 -390.40638 0 1465300 -390.40638 -390.40638 -0.0075012529 -0.0047867771 0.00036830141 -0.018085283 -390.40638 0 1465400 -390.40638 -390.40638 -0.0079590812 0.011068894 -0.025623498 -0.0093226398 -390.40638 0 1465500 -390.40638 -390.40638 3.7032808e-05 -0.00059817547 0.00039735975 0.00031191415 -390.40638 0 1465600 -390.40638 -390.40638 -3.0111094e-05 -6.3682117e-05 -7.1932774e-05 4.528161e-05 -390.40638 0 1465700 -390.40638 -390.40638 4.1332554e-09 -4.4948214e-07 4.1492076e-08 4.2038983e-07 -390.40638 0 1465787 -390.40638 -390.40638 3.7733083e-08 5.2105898e-08 4.0640026e-08 2.0453325e-08 -390.40638 0 Loop time of 0.983361 on 1 procs for 1342 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405706697 -390.406379347 -390.406379347 Force two-norm initial, final = 0.330535 8.37202e-11 Force max component initial, final = 0.277923 6.28281e-11 Final line search alpha, max atom move = 1 6.28281e-11 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80285 | 0.80285 | 0.80285 | 0.0 | 81.64 Neigh | 0.039284 | 0.039284 | 0.039284 | 0.0 | 3.99 Comm | 0.034009 | 0.034009 | 0.034009 | 0.0 | 3.46 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.03 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.14 Other | | 0.1055 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465787 -390.40099 -390.40099 111.28944 139.22097 6.4297973 188.21755 -390.40099 0 1465800 -390.40119 -390.40119 -82.236859 -4.1644739 -225.89525 -16.65085 -390.40119 0 1465900 -390.40136 -390.40136 3.4303874 1.4459295 7.5665233 1.2787094 -390.40136 0 1466000 -390.40137 -390.40137 -0.51581329 -2.6435308 3.6799401 -2.5838492 -390.40137 0 1466100 -390.40137 -390.40137 -5.5171616 -5.7078263 -5.1198995 -5.723759 -390.40137 0 1466200 -390.40137 -390.40137 -0.19860022 0.54089493 -1.5393762 0.40268056 -390.40137 0 1466300 -390.40137 -390.40137 -0.12675385 -0.29756556 -0.078981451 -0.0037145321 -390.40137 0 1466400 -390.40137 -390.40137 0.68287808 0.32452191 1.2477965 0.47631578 -390.40137 0 1466500 -390.40137 -390.40137 -0.024569732 -0.045529399 0.0076178133 -0.035797611 -390.40137 0 1466600 -390.40137 -390.40137 -0.020305081 -0.020648641 -0.023380572 -0.016886031 -390.40137 0 1466700 -390.40137 -390.40137 -0.0010311064 -0.00073597162 -0.001254246 -0.0011031017 -390.40137 0 1466800 -390.40137 -390.40137 -0.001282197 -0.00043371372 -0.003190272 -0.00022260528 -390.40137 0 1466900 -390.40137 -390.40137 -7.002105e-05 -0.0001589774 -2.2064261e-05 -2.9021489e-05 -390.40137 0 1467000 -390.40137 -390.40137 -2.5541136e-06 -4.2501505e-06 -2.3620184e-06 -1.0501719e-06 -390.40137 0 1467100 -390.40137 -390.40137 -7.5939008e-09 -2.160986e-08 1.471523e-08 -1.5887072e-08 -390.40137 0 1467200 -390.40137 -390.40137 -1.3521629e-09 -1.8287624e-08 2.5204407e-08 -1.0973272e-08 -390.40137 0 1467207 -390.40137 -390.40137 -8.9843741e-10 1.0642793e-09 -1.7805593e-08 1.4046002e-08 -390.40137 0 Loop time of 1.03535 on 1 procs for 1420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.400988047 -390.401374126 -390.401374126 Force two-norm initial, final = 0.286391 3.41427e-11 Force max component initial, final = 0.226971 2.14771e-11 Final line search alpha, max atom move = 1 2.14771e-11 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84415 | 0.84415 | 0.84415 | 0.0 | 81.53 Neigh | 0.041269 | 0.041269 | 0.041269 | 0.0 | 3.99 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 3.45 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.03 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.14 Other | | 0.1123 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467207 -390.39801 -390.39801 46.294986 12.078766 4.0826361 122.72355 -390.39801 0 1467300 -390.39813 -390.39813 23.109706 32.836851 22.145221 14.347047 -390.39813 0 1467400 -390.39817 -390.39817 -1.2896211 -2.064685 -0.30516062 -1.4990176 -390.39817 0 1467500 -390.39817 -390.39817 -0.27729508 1.0401679 -1.5903865 -0.28166664 -390.39817 0 1467600 -390.39817 -390.39817 -1.9205501 -1.87927 -1.2613335 -2.6210469 -390.39817 0 1467700 -390.39818 -390.39818 -0.038481752 -0.12256581 0.040452134 -0.033331582 -390.39818 0 1467800 -390.39818 -390.39818 0.023109807 0.12609088 -0.082424479 0.025663018 -390.39818 0 1467900 -390.39818 -390.39818 0.06209285 -0.016381884 0.12767213 0.0749883 -390.39818 0 1468000 -390.39818 -390.39818 0.014479656 0.08309981 0.0039975244 -0.043658366 -390.39818 0 1468100 -390.39818 -390.39818 -0.0012442887 0.0030585375 -0.015794932 0.0090035285 -390.39818 0 1468200 -390.39818 -390.39818 -0.0010187305 -0.0010466572 0.0011757845 -0.0031853188 -390.39818 0 1468300 -390.39818 -390.39818 4.8839553e-06 -2.1755167e-05 1.8870388e-06 3.4519994e-05 -390.39818 0 1468372 -390.39818 -390.39818 -1.1839254e-05 -1.2438813e-05 -1.23099e-05 -1.0769051e-05 -390.39818 0 Loop time of 0.841428 on 1 procs for 1165 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398008049 -390.398175476 -390.398175476 Force two-norm initial, final = 0.149943 2.48087e-08 Force max component initial, final = 0.148015 1.50055e-08 Final line search alpha, max atom move = 1 1.50055e-08 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67147 | 0.67147 | 0.67147 | 0.0 | 79.80 Neigh | 0.049252 | 0.049252 | 0.049252 | 0.0 | 5.85 Comm | 0.030146 | 0.030146 | 0.030146 | 0.0 | 3.58 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.13 Other | | 0.08922 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 131 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468372 -390.39548 -390.39548 45.984011 25.223992 6.8216409 105.9064 -390.39548 0 1468400 -390.39552 -390.39552 -66.736461 -60.610107 -76.153763 -63.445513 -390.39552 0 1468500 -390.39556 -390.39556 -5.2893907 -8.6591426 -6.5667384 -0.64229115 -390.39556 0 1468600 -390.39556 -390.39556 -10.441992 1.2334009 -30.703659 -1.8557175 -390.39556 0 1468700 -390.39556 -390.39556 -0.34955287 -0.39064056 -0.21401302 -0.44400502 -390.39556 0 1468800 -390.39556 -390.39556 -0.0081736256 -0.066207286 0.046469151 -0.004782742 -390.39556 0 1468900 -390.39556 -390.39556 -0.030709919 0.12386545 -0.14026773 -0.075727478 -390.39556 0 1469000 -390.39556 -390.39556 -0.033818926 -0.07158169 -0.045066003 0.015190917 -390.39556 0 1469100 -390.39556 -390.39556 -0.0046375631 -0.018863627 -0.0033570536 0.0083079913 -390.39556 0 1469124 -390.39556 -390.39556 0.0012936173 -0.00032520934 0.0034624984 0.00074356272 -390.39556 0 Loop time of 0.53842 on 1 procs for 752 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.395476099 -390.395564874 -390.395564874 Force two-norm initial, final = 0.13216 5.56443e-06 Force max component initial, final = 0.127753 4.17723e-06 Final line search alpha, max atom move = 1 4.17723e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42978 | 0.42978 | 0.42978 | 0.0 | 79.82 Neigh | 0.031601 | 0.031601 | 0.031601 | 0.0 | 5.87 Comm | 0.019144 | 0.019144 | 0.019144 | 0.0 | 3.56 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.13 Other | | 0.05703 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469124 -390.39466 -390.39466 -71.841539 -129.75385 -12.445257 -73.325511 -390.39466 0 1469200 -390.39481 -390.39481 -2.7889583 -3.388941 -1.3992959 -3.5786379 -390.39481 0 1469300 -390.39482 -390.39482 -0.54331072 -1.419697 0.41317371 -0.62340891 -390.39482 0 1469400 -390.39482 -390.39482 0.036672879 -0.96074772 0.25587254 0.81489382 -390.39482 0 1469500 -390.39482 -390.39482 0.1644181 0.28323822 0.13383835 0.076177716 -390.39482 0 1469600 -390.39482 -390.39482 0.11948887 0.39123799 -0.29863073 0.26585935 -390.39482 0 1469700 -390.39482 -390.39482 -0.1040728 -0.15168103 0.16484609 -0.32538345 -390.39482 0 1469800 -390.39482 -390.39482 -0.0032626142 -7.0498491e-05 -0.0013210656 -0.0083962786 -390.39482 0 1469900 -390.39482 -390.39482 0.00026487539 0.003707235 -0.0005259047 -0.0023867041 -390.39482 0 1469958 -390.39482 -390.39482 0.0054681018 0.008834435 -0.0018225162 0.0093923867 -390.39482 0 Loop time of 0.579624 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.394656065 -390.394822525 -390.394822525 Force two-norm initial, final = 0.184631 1.61233e-05 Force max component initial, final = 0.156533 1.13293e-05 Final line search alpha, max atom move = 1 1.13293e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47642 | 0.47642 | 0.47642 | 0.0 | 82.19 Neigh | 0.019865 | 0.019865 | 0.019865 | 0.0 | 3.43 Comm | 0.020233 | 0.020233 | 0.020233 | 0.0 | 3.49 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.15 Other | | 0.06207 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469958 -390.3974 -390.3974 -88.065122 -119.504 -13.9738 -130.71756 -390.3974 0 1470000 -390.39776 -390.39776 -34.034812 -32.10226 -32.513369 -37.488808 -390.39776 0 1470100 -390.39783 -390.39783 -6.2839947 5.9078392 -30.500173 5.7403494 -390.39783 0 1470200 -390.39784 -390.39784 -8.2497176 -11.711265 -1.5142427 -11.523645 -390.39784 0 1470300 -390.39784 -390.39784 2.4334525 0.68168941 5.1370255 1.4816426 -390.39784 0 1470400 -390.39785 -390.39785 1.5375432 0.23908054 4.2631667 0.11038247 -390.39785 0 1470500 -390.39785 -390.39785 1.1321121 0.76018473 2.0365732 0.59957823 -390.39785 0 1470600 -390.39785 -390.39785 0.013446664 0.041180344 -0.02657052 0.025730169 -390.39785 0 1470700 -390.39785 -390.39785 0.00062812946 -0.047266589 0.046555856 0.0025951211 -390.39785 0 1470800 -390.39785 -390.39785 -0.030544384 0.030853258 -0.038067518 -0.08441889 -390.39785 0 1470900 -390.39785 -390.39785 0.025599231 -0.019285071 0.10827646 -0.012193695 -390.39785 0 1470989 -390.39785 -390.39785 -0.0052798434 -0.0029346332 -0.00016556762 -0.012739329 -390.39785 0 Loop time of 0.724934 on 1 procs for 1031 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.397404587 -390.397851226 -390.397851226 Force two-norm initial, final = 0.221542 1.76066e-05 Force max component initial, final = 0.157676 1.53651e-05 Final line search alpha, max atom move = 1 1.53651e-05 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57554 | 0.57554 | 0.57554 | 0.0 | 79.39 Neigh | 0.046953 | 0.046953 | 0.046953 | 0.0 | 6.48 Comm | 0.025862 | 0.025862 | 0.025862 | 0.0 | 3.57 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.14 Other | | 0.07534 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 130 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470989 -390.40342 -390.40342 -101.15326 -124.8479 -16.590907 -162.02097 -390.40342 0 1471000 -390.40362 -390.40362 135.07421 173.86417 72.633828 158.72462 -390.40362 0 1471100 -390.40401 -390.40401 -2.891587 -1.6777804 -3.4229947 -3.5739859 -390.40401 0 1471200 -390.40403 -390.40403 2.0070014 -0.39789883 7.0859059 -0.66700292 -390.40403 0 1471300 -390.40403 -390.40403 -0.19345527 0.37992026 -0.49352549 -0.46676058 -390.40403 0 1471400 -390.40403 -390.40403 0.93974263 0.74831743 0.70024178 1.3706687 -390.40403 0 1471500 -390.40403 -390.40403 0.033250712 -0.022044981 0.011415343 0.11038177 -390.40403 0 1471600 -390.40403 -390.40403 -0.015396564 -0.027577118 -0.0065089909 -0.012103583 -390.40403 0 1471700 -390.40403 -390.40403 -3.7890237e-06 0.0002381206 -0.00038447684 0.00013498916 -390.40403 0 1471715 -390.40403 -390.40403 0.0014877709 -0.00124486 0.0018162411 0.0038919316 -390.40403 0 Loop time of 0.540092 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.403421705 -390.404030506 -390.404030506 Force two-norm initial, final = 0.257956 5.96851e-06 Force max component initial, final = 0.195392 4.69351e-06 Final line search alpha, max atom move = 1 4.69351e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4306 | 0.4306 | 0.4306 | 0.0 | 79.73 Neigh | 0.031631 | 0.031631 | 0.031631 | 0.0 | 5.86 Comm | 0.019222 | 0.019222 | 0.019222 | 0.0 | 3.56 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.14 Other | | 0.05773 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471715 -390.41471 -390.41471 -133.39643 -176.82855 -26.744519 -196.61623 -390.41471 0 1471800 -390.41582 -390.41582 4.3203831 9.428374 -20.802194 24.334969 -390.41582 0 1471900 -390.41584 -390.41584 1.9157593 1.6576635 3.3920181 0.69759633 -390.41584 0 1472000 -390.41584 -390.41584 -0.26077864 -0.18410349 -0.39877744 -0.19945501 -390.41584 0 1472100 -390.41584 -390.41584 0.070373819 0.056452318 0.11844864 0.036220502 -390.41584 0 1472200 -390.41584 -390.41584 -0.039009372 -0.0066129075 -0.007327267 -0.10308794 -390.41584 0 1472300 -390.41584 -390.41584 -0.00058165103 -0.023908656 0.0072559543 0.014907748 -390.41584 0 1472373 -390.41584 -390.41584 -0.014457165 -0.038531829 0.0028084765 -0.0076481421 -390.41584 0 Loop time of 0.491892 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414712455 -390.415841739 -390.415841739 Force two-norm initial, final = 0.333196 4.89944e-05 Force max component initial, final = 0.237078 4.64557e-05 Final line search alpha, max atom move = 1 4.64557e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39305 | 0.39305 | 0.39305 | 0.0 | 79.91 Neigh | 0.028034 | 0.028034 | 0.028034 | 0.0 | 5.70 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 3.55 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.14 Other | | 0.05257 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472373 -390.43115 -390.43115 -101.4481 -107.49293 -17.763445 -179.08792 -390.43115 0 1472400 -390.43216 -390.43216 -3.4134137 15.831944 -28.738476 2.6662917 -390.43216 0 1472500 -390.43228 -390.43228 1.2068401 5.4071429 -1.6923722 -0.094250403 -390.43228 0 1472600 -390.4323 -390.4323 3.3116468 2.897355 3.8241682 3.2134173 -390.4323 0 1472700 -390.4323 -390.4323 0.031770524 0.12259479 -0.028807244 0.0015240231 -390.4323 0 1472800 -390.4323 -390.4323 0.17535965 -0.057640058 0.31939573 0.26432329 -390.4323 0 1472900 -390.4323 -390.4323 0.0001332716 -0.033118268 0.029445347 0.0040727356 -390.4323 0 1473000 -390.4323 -390.4323 -0.013770336 -0.025698202 -0.025491064 0.0098782576 -390.4323 0 1473100 -390.4323 -390.4323 0.0037709022 0.0047459048 0.002367051 0.0041997508 -390.4323 0 1473175 -390.4323 -390.4323 0.001265325 -0.010054449 0.010603459 0.0032469652 -390.4323 0 Loop time of 0.566771 on 1 procs for 802 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431149254 -390.432298331 -390.432298331 Force two-norm initial, final = 0.268775 2.0058e-05 Force max component initial, final = 0.215887 1.27781e-05 Final line search alpha, max atom move = 1 1.27781e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45525 | 0.45525 | 0.45525 | 0.0 | 80.32 Neigh | 0.030343 | 0.030343 | 0.030343 | 0.0 | 5.35 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 3.56 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.15 Other | | 0.06001 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473175 -390.4499 -390.4499 -69.663452 -50.584282 -7.2858651 -151.12021 -390.4499 0 1473200 -390.45076 -390.45076 6.6018799 -1.4564398 6.9898964 14.272183 -390.45076 0 1473300 -390.45082 -390.45082 -0.45726584 -1.8932194 -0.072250818 0.59367268 -390.45082 0 1473400 -390.45083 -390.45083 0.40180609 0.015708859 0.95329837 0.23641102 -390.45083 0 1473500 -390.45083 -390.45083 0.077006116 0.064251509 0.17060234 -0.003835499 -390.45083 0 1473600 -390.45083 -390.45083 -0.094387357 -0.10441712 -0.10391011 -0.074834839 -390.45083 0 1473700 -390.45083 -390.45083 -0.16715319 -0.20160373 -0.0078554387 -0.2920004 -390.45083 0 1473800 -390.45083 -390.45083 -0.021211142 -0.075314544 0.019816332 -0.0081352122 -390.45083 0 1473838 -390.45083 -390.45083 -0.034712299 -0.012127062 -0.038065412 -0.053944422 -390.45083 0 Loop time of 0.478996 on 1 procs for 663 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449895494 -390.450829849 -390.450829849 Force two-norm initial, final = 0.212015 8.11042e-05 Force max component initial, final = 0.182126 6.50158e-05 Final line search alpha, max atom move = 1 6.50158e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38164 | 0.38164 | 0.38164 | 0.0 | 79.67 Neigh | 0.028526 | 0.028526 | 0.028526 | 0.0 | 5.96 Comm | 0.017125 | 0.017125 | 0.017125 | 0.0 | 3.58 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.14 Other | | 0.05092 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14439 ave 14439 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14439 Ave neighs/atom = 124.474 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473838 -390.46826 -390.46826 -73.91374 -25.795691 3.5902929 -199.53582 -390.46826 0 1473900 -390.46935 -390.46935 -34.54464 -34.988922 -30.091162 -38.553836 -390.46935 0 1474000 -390.46942 -390.46942 -5.268844 -12.475837 -3.5614368 0.23074164 -390.46942 0 1474100 -390.46945 -390.46945 -2.0005898 -1.8482274 -0.29233862 -3.8612033 -390.46945 0 1474200 -390.46945 -390.46945 -0.063797628 -0.05265255 -0.039183416 -0.099556918 -390.46945 0 1474300 -390.46945 -390.46945 0.20633639 0.42332038 0.22549049 -0.029801685 -390.46945 0 1474400 -390.46945 -390.46945 -0.013391168 0.12526719 -0.078740578 -0.086700113 -390.46945 0 1474500 -390.46945 -390.46945 0.048808912 0.059781185 0.043182151 0.043463399 -390.46945 0 1474600 -390.46945 -390.46945 -0.21084536 -0.14477901 -0.34842713 -0.13932992 -390.46945 0 1474700 -390.46945 -390.46945 -0.0032967627 -0.0075087806 0.0024991216 -0.004880629 -390.46945 0 1474729 -390.46945 -390.46945 0.002914169 0.0029572671 -0.00057371614 0.006358956 -390.46945 0 Loop time of 0.693335 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468264801 -390.469451841 -390.469451841 Force two-norm initial, final = 0.256604 1.00612e-05 Force max component initial, final = 0.24044 7.66404e-06 Final line search alpha, max atom move = 1 7.66404e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53982 | 0.53982 | 0.53982 | 0.0 | 77.86 Neigh | 0.052919 | 0.052919 | 0.052919 | 0.0 | 7.63 Comm | 0.02529 | 0.02529 | 0.02529 | 0.0 | 3.65 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.14 Other | | 0.07415 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474729 -390.4865 -390.4865 -39.487446 20.109155 17.493613 -156.0651 -390.4865 0 1474800 -390.48713 -390.48713 -8.8890869 -15.994508 -4.1651697 -6.5075828 -390.48713 0 1474900 -390.48716 -390.48716 0.82383584 -1.2999121 2.4967185 1.2747011 -390.48716 0 1475000 -390.48716 -390.48716 -0.599833 -0.91410815 -0.55863194 -0.32675891 -390.48716 0 1475100 -390.48716 -390.48716 0.21274617 0.59371045 0.33795522 -0.29342717 -390.48716 0 1475177 -390.48716 -390.48716 -0.065310606 -0.089377086 -0.052800709 -0.053754023 -390.48716 0 Loop time of 0.356962 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486501593 -390.487163789 -390.487163789 Force two-norm initial, final = 0.20001 0.00015513 Force max component initial, final = 0.188003 0.00010764 Final line search alpha, max atom move = 1 0.00010764 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27744 | 0.27744 | 0.27744 | 0.0 | 77.72 Neigh | 0.026692 | 0.026692 | 0.026692 | 0.0 | 7.48 Comm | 0.013147 | 0.013147 | 0.013147 | 0.0 | 3.68 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.14 Other | | 0.03911 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475177 -390.49873 -390.49873 -7.6416543 48.220105 34.079261 -105.22433 -390.49873 0 1475200 -390.49884 -390.49884 11.209441 -8.6695246 12.109192 30.188656 -390.49884 0 1475300 -390.49887 -390.49887 1.9409361 2.211632 3.7177639 -0.10658747 -390.49887 0 1475400 -390.49888 -390.49888 -0.14172673 0.080874788 -0.44526988 -0.060785089 -390.49888 0 1475500 -390.49888 -390.49888 -0.0085104982 0.10065516 -0.040773632 -0.085413019 -390.49888 0 1475600 -390.49888 -390.49888 0.52517007 0.45595827 0.44385115 0.67570079 -390.49888 0 1475700 -390.49888 -390.49888 0.0034075901 0.14959287 -0.10853038 -0.03083972 -390.49888 0 1475800 -390.49888 -390.49888 -0.060591193 -0.04263731 -0.048828006 -0.090308262 -390.49888 0 1475836 -390.49888 -390.49888 0.0041494496 0.0091204346 -0.0064759722 0.0098038863 -390.49888 0 Loop time of 0.513952 on 1 procs for 659 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498729773 -390.498875612 -390.498875612 Force two-norm initial, final = 0.147519 1.90847e-05 Force max component initial, final = 0.126738 1.18106e-05 Final line search alpha, max atom move = 1 1.18106e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41172 | 0.41172 | 0.41172 | 0.0 | 80.11 Neigh | 0.025685 | 0.025685 | 0.025685 | 0.0 | 5.00 Comm | 0.018258 | 0.018258 | 0.018258 | 0.0 | 3.55 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.14 Other | | 0.05741 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475836 -390.4995 -390.4995 38.571319 65.783701 60.360838 -10.430582 -390.4995 0 1475900 -390.49956 -390.49956 -0.43857055 -0.25511616 -0.32699034 -0.73360514 -390.49956 0 1476000 -390.49956 -390.49956 -0.11733809 -0.012220252 -0.044187316 -0.2956067 -390.49956 0 1476100 -390.49956 -390.49956 9.265613e-05 -0.00020236504 -0.00032451082 0.00080484425 -390.49956 0 1476163 -390.49956 -390.49956 0.0011174979 0.0010402963 0.001127525 0.0011846723 -390.49956 0 Loop time of 0.240444 on 1 procs for 327 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499495712 -390.499558475 -390.499558475 Force two-norm initial, final = 0.11157 2.53935e-06 Force max component initial, final = 0.0792303 1.42704e-06 Final line search alpha, max atom move = 1 1.42704e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19968 | 0.19968 | 0.19968 | 0.0 | 83.05 Neigh | 0.0052574 | 0.0052574 | 0.0052574 | 0.0 | 2.19 Comm | 0.0081818 | 0.0081818 | 0.0081818 | 0.0 | 3.40 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.15 Other | | 0.0269 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476163 -390.48755 -390.48755 123.24942 103.24952 91.2229 175.27584 -390.48755 0 1476200 -390.48842 -390.48842 -29.061131 -57.86481 3.3673469 -32.685928 -390.48842 0 1476300 -390.48851 -390.48851 2.6132714 4.4224164 0.81460615 2.6027918 -390.48851 0 1476400 -390.48851 -390.48851 -0.28347382 -0.45044593 -0.64183197 0.24185644 -390.48851 0 1476500 -390.48851 -390.48851 -0.093367216 -0.19445661 0.020846034 -0.10649107 -390.48851 0 1476600 -390.48851 -390.48851 0.082711515 0.014834267 0.062540544 0.17075974 -390.48851 0 1476700 -390.48851 -390.48851 0.057831193 -0.0043329318 0.11860386 0.059222652 -390.48851 0 1476800 -390.48851 -390.48851 0.002746961 0.0022937226 0.0042532248 0.0016939354 -390.48851 0 1476900 -390.48851 -390.48851 5.622612e-05 6.0382242e-05 0.00011318725 -4.891138e-06 -390.48851 0 1477000 -390.48851 -390.48851 -5.0782759e-08 -1.4279453e-07 -2.7629545e-09 -6.7907895e-09 -390.48851 0 1477077 -390.48851 -390.48851 4.2991571e-09 6.82847e-09 1.1022916e-08 -4.9539152e-09 -390.48851 0 Loop time of 0.640867 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487554284 -390.488510743 -390.488510743 Force two-norm initial, final = 0.283572 1.68572e-11 Force max component initial, final = 0.211116 1.32792e-11 Final line search alpha, max atom move = 1 1.32792e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52232 | 0.52232 | 0.52232 | 0.0 | 81.50 Neigh | 0.02428 | 0.02428 | 0.02428 | 0.0 | 3.79 Comm | 0.022582 | 0.022582 | 0.022582 | 0.0 | 3.52 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.14 Other | | 0.07056 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477077 -390.46656 -390.46656 115.64983 57.006952 68.037819 221.90472 -390.46656 0 1477100 -390.46813 -390.46813 8.9226783 70.484593 -25.967953 -17.748606 -390.46813 0 1477200 -390.46836 -390.46836 -3.7162844 -9.310039 -3.0960569 1.2572426 -390.46836 0 1477300 -390.46837 -390.46837 -0.8548409 -1.3909082 -0.25345835 -0.92015613 -390.46837 0 1477400 -390.46837 -390.46837 -0.20439267 -1.3911539 0.16278668 0.61518925 -390.46837 0 1477500 -390.46837 -390.46837 -0.10997884 0.079373052 -0.41759862 0.0082890317 -390.46837 0 1477600 -390.46837 -390.46837 0.059027637 0.33593303 0.025064324 -0.18391445 -390.46837 0 1477700 -390.46837 -390.46837 -0.029353483 -0.028803969 -0.031284585 -0.027971894 -390.46837 0 1477800 -390.46837 -390.46837 -0.0066077509 -0.0061301798 -0.0061826621 -0.0075104107 -390.46837 0 1477831 -390.46837 -390.46837 0.0079868188 0.0082569863 0.010504083 0.0051993868 -390.46837 0 Loop time of 0.571967 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466562269 -390.468368725 -390.468368725 Force two-norm initial, final = 0.315136 1.74039e-05 Force max component initial, final = 0.267342 1.26578e-05 Final line search alpha, max atom move = 1 1.26578e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44776 | 0.44776 | 0.44776 | 0.0 | 78.29 Neigh | 0.041237 | 0.041237 | 0.041237 | 0.0 | 7.21 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 3.63 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.14 Other | | 0.06129 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477831 -390.43879 -390.43879 144.27626 43.314436 67.141609 322.37272 -390.43879 0 1477900 -390.44157 -390.44157 -21.933782 -30.861552 -25.238262 -9.7015313 -390.44157 0 1478000 -390.44165 -390.44165 -0.87485356 -3.7830598 12.387758 -11.229259 -390.44165 0 1478100 -390.44167 -390.44167 0.83609463 1.0310578 1.2729649 0.20426125 -390.44167 0 1478200 -390.44167 -390.44167 1.0762414 1.3168147 1.4386164 0.47329294 -390.44167 0 1478300 -390.44167 -390.44167 0.23598378 -0.053553208 0.8719095 -0.11040496 -390.44167 0 1478400 -390.44167 -390.44167 0.019959344 0.039386634 -0.020219476 0.040710874 -390.44167 0 1478500 -390.44167 -390.44167 -0.11218744 -0.083607235 -0.16286229 -0.090092789 -390.44167 0 1478600 -390.44167 -390.44167 0.0051157064 -0.027032718 0.026987797 0.015392041 -390.44167 0 1478700 -390.44167 -390.44167 -0.011134081 -0.0085469376 -0.01584377 -0.0090115363 -390.44167 0 1478800 -390.44167 -390.44167 -1.7122623e-05 0.00069676388 -0.00089667493 0.00014854318 -390.44167 0 1478900 -390.44167 -390.44167 7.9462772e-05 0.00018899124 4.1340906e-05 8.056166e-06 -390.44167 0 1478951 -390.44167 -390.44167 2.0674367e-06 2.6621557e-06 2.0423341e-06 1.4978203e-06 -390.44167 0 Loop time of 0.825349 on 1 procs for 1120 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438785419 -390.441672783 -390.441672783 Force two-norm initial, final = 0.431734 6.12722e-09 Force max component initial, final = 0.388487 3.2098e-09 Final line search alpha, max atom move = 1 3.2098e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64561 | 0.64561 | 0.64561 | 0.0 | 78.22 Neigh | 0.060986 | 0.060986 | 0.060986 | 0.0 | 7.39 Comm | 0.030587 | 0.030587 | 0.030587 | 0.0 | 3.71 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.03 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.14 Other | | 0.08676 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 166 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478951 -390.40914 -390.40914 176.9791 63.712396 62.796384 404.42852 -390.40914 0 1479000 -390.41263 -390.41263 -128.41072 -166.21006 -129.52773 -89.494377 -390.41263 0 1479100 -390.41297 -390.41297 15.025545 10.349281 29.880912 4.8464431 -390.41297 0 1479200 -390.41302 -390.41302 5.9878914 18.655006 2.5065387 -3.1978704 -390.41302 0 1479300 -390.41303 -390.41303 1.232456 1.5291908 1.2088645 0.95931276 -390.41303 0 1479400 -390.41303 -390.41303 1.5637118 1.9448382 2.1527885 0.5935087 -390.41303 0 1479500 -390.41303 -390.41303 -0.031584392 0.043610265 -0.011240155 -0.12712329 -390.41303 0 1479600 -390.41303 -390.41303 -0.011464607 0.024776569 -0.014566223 -0.044604166 -390.41303 0 1479700 -390.41303 -390.41303 0.076882456 0.088220996 -0.12395091 0.26637728 -390.41303 0 1479800 -390.41303 -390.41303 -0.025353965 -0.02094303 -0.028517589 -0.026601276 -390.41303 0 1479900 -390.41303 -390.41303 -0.0015966028 -0.028685297 0.03640288 -0.012507392 -390.41303 0 1480000 -390.41303 -390.41303 0.0022048446 0.0054886183 0.0013344546 -0.00020853903 -390.41303 0 1480023 -390.41303 -390.41303 0.0012355572 0.00083356043 0.0018033146 0.0010697965 -390.41303 0 Loop time of 0.808634 on 1 procs for 1072 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409136068 -390.413030163 -390.413030163 Force two-norm initial, final = 0.530564 2.75372e-06 Force max component initial, final = 0.487519 2.17489e-06 Final line search alpha, max atom move = 1 2.17489e-06 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6163 | 0.6163 | 0.6163 | 0.0 | 76.22 Neigh | 0.076829 | 0.076829 | 0.076829 | 0.0 | 9.50 Comm | 0.030647 | 0.030647 | 0.030647 | 0.0 | 3.79 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.14 Other | | 0.08352 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 221 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480023 -390.38189 -390.38189 195.79689 93.44188 54.915742 439.03306 -390.38189 0 1480100 -390.38534 -390.38534 41.995821 87.419246 38.763701 -0.19548373 -390.38534 0 1480200 -390.38566 -390.38566 7.1962343 13.905697 6.1805663 1.5024396 -390.38566 0 1480300 -390.38577 -390.38577 -67.581811 -85.04463 -104.5739 -13.126903 -390.38577 0 1480400 -390.38581 -390.38581 5.4825436 6.9839761 5.6832369 3.7804178 -390.38581 0 1480500 -390.38581 -390.38581 -2.4838087 -5.8985762 -1.2879113 -0.2649386 -390.38581 0 1480600 -390.38581 -390.38581 -0.010988534 0.024388383 -0.09710532 0.039751336 -390.38581 0 1480700 -390.38581 -390.38581 -0.16027545 -0.74260438 -0.03740246 0.29918048 -390.38581 0 1480800 -390.38581 -390.38581 1.1385534 1.2130469 1.5043186 0.69829461 -390.38581 0 1480900 -390.38581 -390.38581 0.078134158 0.058688626 0.12874744 0.046966409 -390.38581 0 1480967 -390.38581 -390.38581 -0.0066689229 -0.0097575063 -0.0063832802 -0.0038659821 -390.38581 0 Loop time of 0.797407 on 1 procs for 944 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381885916 -390.385812294 -390.385812294 Force two-norm initial, final = 0.574212 2.26192e-05 Force max component initial, final = 0.529466 1.1774e-05 Final line search alpha, max atom move = 1 1.1774e-05 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56341 | 0.56341 | 0.56341 | 0.0 | 70.65 Neigh | 0.1228 | 0.1228 | 0.1228 | 0.0 | 15.40 Comm | 0.031962 | 0.031962 | 0.031962 | 0.0 | 4.01 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.12 Other | | 0.07805 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 335 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480967 -390.3595 -390.3595 180.58576 119.63854 47.742946 374.37579 -390.3595 0 1481000 -390.36202 -390.36202 32.735677 47.177879 27.878722 23.15043 -390.36202 0 1481100 -390.36222 -390.36222 0.15631285 0.41587642 1.9872891 -1.9342269 -390.36222 0 1481200 -390.36227 -390.36227 2.5126552 3.9312997 -2.2365204 5.8431862 -390.36227 0 1481300 -390.36227 -390.36227 0.41307513 0.47713958 0.21273632 0.5493495 -390.36227 0 1481400 -390.36227 -390.36227 1.6850135 0.72752212 2.507698 1.8198204 -390.36227 0 1481500 -390.36227 -390.36227 0.49384265 0.36032184 0.090391012 1.0308151 -390.36227 0 1481600 -390.36227 -390.36227 0.14599692 0.1394965 0.35544201 -0.056947736 -390.36227 0 1481700 -390.36227 -390.36227 -0.071285416 -0.16522885 -0.0043476535 -0.044279747 -390.36227 0 1481800 -390.36227 -390.36227 -0.0022029876 0.016308868 -0.012208644 -0.010709187 -390.36227 0 1481843 -390.36227 -390.36227 -0.00072494104 -0.0013651686 -0.005064626 0.0042549714 -390.36227 0 Loop time of 0.684714 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.3594995 -390.36226875 -390.36226875 Force two-norm initial, final = 0.505478 1.49722e-05 Force max component initial, final = 0.451713 6.11336e-06 Final line search alpha, max atom move = 1 6.11336e-06 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51783 | 0.51783 | 0.51783 | 0.0 | 75.63 Neigh | 0.068252 | 0.068252 | 0.068252 | 0.0 | 9.97 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 3.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.13 Other | | 0.07163 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 182 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481843 -390.34044 -390.34044 161.08197 107.96798 36.32607 338.95185 -390.34044 0 1481900 -390.3426 -390.3426 -59.682891 -129.68154 -54.972584 5.6054558 -390.3426 0 1482000 -390.34278 -390.34278 11.746458 0.63615488 13.242377 21.360843 -390.34278 0 1482100 -390.34283 -390.34283 1.2297136 0.73286305 1.4812258 1.4750519 -390.34283 0 1482200 -390.34283 -390.34283 2.2545261 0.65999873 2.2559329 3.8476468 -390.34283 0 1482300 -390.34283 -390.34283 0.0992521 0.17159568 -0.08555441 0.21171503 -390.34283 0 1482400 -390.34283 -390.34283 0.030754187 0.072764319 0.012593128 0.0069051131 -390.34283 0 1482500 -390.34283 -390.34283 -0.3514516 0.022006691 -0.31076061 -0.76560087 -390.34283 0 1482600 -390.34283 -390.34283 -0.041982577 0.0081019825 -0.10831919 -0.025730523 -390.34283 0 1482700 -390.34283 -390.34283 0.044345714 0.021328481 0.078738997 0.032969663 -390.34283 0 1482800 -390.34283 -390.34283 0.0069623147 0.00034870562 0.0024748667 0.018063372 -390.34283 0 1482848 -390.34283 -390.34283 0.0082968277 0.025621149 -0.0012301968 0.00049953061 -390.34283 0 Loop time of 0.781795 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340439214 -390.342833531 -390.342833531 Force two-norm initial, final = 0.457127 3.15234e-05 Force max component initial, final = 0.409086 3.09305e-05 Final line search alpha, max atom move = 1 3.09305e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58926 | 0.58926 | 0.58926 | 0.0 | 75.37 Neigh | 0.081414 | 0.081414 | 0.081414 | 0.0 | 10.41 Comm | 0.029557 | 0.029557 | 0.029557 | 0.0 | 3.78 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.14 Other | | 0.08028 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 220 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482848 -390.34907 -390.34907 -33.69029 -3.7608114 -3.1511776 -94.15888 -390.34907 0 1482900 -390.34931 -390.34931 -18.053331 -28.158551 -17.215849 -8.7855918 -390.34931 0 1483000 -390.34932 -390.34932 5.5093311 3.7045088 4.8319215 7.9915631 -390.34932 0 1483100 -390.34932 -390.34932 2.0235087 -0.55696155 2.6010654 4.0264221 -390.34932 0 1483200 -390.34932 -390.34932 0.026541971 -0.40035835 -0.041325934 0.5213102 -390.34932 0 1483300 -390.34932 -390.34932 -0.1032253 -0.31816913 -0.064513474 0.073006715 -390.34932 0 1483400 -390.34932 -390.34932 0.027407606 0.0050763175 0.023151109 0.053995391 -390.34932 0 1483491 -390.34932 -390.34932 -0.00016101979 0.016428413 0.0026425618 -0.019554034 -390.34932 0 Loop time of 0.466943 on 1 procs for 643 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349066941 -390.349324802 -390.349324802 Force two-norm initial, final = 0.123453 3.38155e-05 Force max component initial, final = 0.113676 2.36082e-05 Final line search alpha, max atom move = 1 2.36082e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37138 | 0.37138 | 0.37138 | 0.0 | 79.54 Neigh | 0.02971 | 0.02971 | 0.02971 | 0.0 | 6.36 Comm | 0.016565 | 0.016565 | 0.016565 | 0.0 | 3.55 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.14 Other | | 0.04851 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483491 -390.33003 -390.33003 67.308245 3.672448 -46.040108 244.2924 -390.33003 0 1483500 -390.33102 -390.33102 41.302526 12.874381 82.76703 28.266165 -390.33102 0 1483600 -390.33128 -390.33128 -2.7611372 -0.15301508 -3.1148129 -5.0155837 -390.33128 0 1483700 -390.33131 -390.33131 -1.7351379 3.83756 -2.9504696 -6.0925042 -390.33131 0 1483800 -390.33131 -390.33131 -0.75909054 -2.784032 -0.36667814 0.87343852 -390.33131 0 1483900 -390.33132 -390.33132 -0.17706134 -0.085150569 -0.20103742 -0.24499602 -390.33132 0 1484000 -390.33132 -390.33132 0.069815414 0.17181388 0.066221141 -0.028588782 -390.33132 0 1484100 -390.33132 -390.33132 -0.088852007 -0.15374906 0.0077827546 -0.12058971 -390.33132 0 1484200 -390.33132 -390.33132 -0.061095791 -0.19813498 -0.017772513 0.03262012 -390.33132 0 1484300 -390.33132 -390.33132 -0.016744503 -0.015834688 -0.028651868 -0.0057469522 -390.33132 0 1484400 -390.33132 -390.33132 0.053422133 0.030689313 0.041899235 0.087677852 -390.33132 0 1484413 -390.33132 -390.33132 0.0028680002 0.0029511216 0.0011257737 0.0045271052 -390.33132 0 Loop time of 0.749908 on 1 procs for 922 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330029206 -390.331319156 -390.331319156 Force two-norm initial, final = 0.321105 1.05855e-05 Force max component initial, final = 0.294906 5.46431e-06 Final line search alpha, max atom move = 1 5.46431e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54772 | 0.54772 | 0.54772 | 0.0 | 73.04 Neigh | 0.098912 | 0.098912 | 0.098912 | 0.0 | 13.19 Comm | 0.028878 | 0.028878 | 0.028878 | 0.0 | 3.85 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.03 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.12 Other | | 0.07325 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 274 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484413 -390.31507 -390.31507 61.113991 23.071683 -51.472479 211.74277 -390.31507 0 1484500 -390.31598 -390.31598 -14.627961 -25.278751 -15.160844 -3.4442878 -390.31598 0 1484600 -390.316 -390.316 3.8464573 -1.6515355 5.8666324 7.324275 -390.316 0 1484700 -390.316 -390.316 -0.85718071 -1.1708369 -0.14473075 -1.2559745 -390.316 0 1484800 -390.31601 -390.31601 0.045177233 -0.050516341 0.27906237 -0.093014331 -390.31601 0 1484900 -390.31601 -390.31601 0.025811861 0.05263092 0.25616529 -0.23136063 -390.31601 0 1485000 -390.31601 -390.31601 0.030648734 0.092964513 0.019670935 -0.020689245 -390.31601 0 1485100 -390.31601 -390.31601 0.77243811 0.96352599 0.84030697 0.51348137 -390.31601 0 1485139 -390.31601 -390.31601 -0.014981764 -0.011621724 -0.020499173 -0.012824396 -390.31601 0 Loop time of 0.571477 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315069153 -390.316005213 -390.316005213 Force two-norm initial, final = 0.281824 4.02774e-05 Force max component initial, final = 0.255652 2.47561e-05 Final line search alpha, max atom move = 1 2.47561e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43902 | 0.43902 | 0.43902 | 0.0 | 76.82 Neigh | 0.051849 | 0.051849 | 0.051849 | 0.0 | 9.07 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.67 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.14 Other | | 0.05868 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485139 -390.30317 -390.30317 68.488413 55.992838 -40.069517 189.54192 -390.30317 0 1485200 -390.30383 -390.30383 -2.7998893 -6.4009328 -0.25098413 -1.7477511 -390.30383 0 1485300 -390.30385 -390.30385 -9.210522 -17.776462 -4.7365884 -5.1185151 -390.30385 0 1485400 -390.30386 -390.30386 -6.3311178 -16.557082 -1.0468895 -1.3893813 -390.30386 0 1485500 -390.30386 -390.30386 0.50949301 0.66294351 0.49296826 0.37256725 -390.30386 0 1485600 -390.30386 -390.30386 0.036398811 1.368263 -0.92269446 -0.33637207 -390.30386 0 1485700 -390.30386 -390.30386 -0.39084827 -0.26007222 -0.38535323 -0.52711937 -390.30386 0 1485800 -390.30386 -390.30386 0.029819556 -0.014027947 -0.058338516 0.16182513 -390.30386 0 1485900 -390.30386 -390.30386 -0.009624421 -0.016457352 0.0068169909 -0.019232902 -390.30386 0 1486000 -390.30386 -390.30386 -0.0018786386 -0.0038529819 -0.0027355251 0.0009525914 -390.30386 0 1486100 -390.30386 -390.30386 -0.0066546036 -0.0027450782 -0.011470553 -0.0057481795 -390.30386 0 1486200 -390.30386 -390.30386 -0.0060278685 -0.0068118482 -0.0066187075 -0.0046530497 -390.30386 0 1486300 -390.30386 -390.30386 0.0031374751 0.003975816 0.0031051219 0.0023314873 -390.30386 0 1486400 -390.30386 -390.30386 0.0033525393 0.0062215266 0.0019987849 0.0018373063 -390.30386 0 1486500 -390.30386 -390.30386 0.00044062204 0.00080796676 0.00020231345 0.00031158592 -390.30386 0 1486600 -390.30386 -390.30386 7.6069464e-06 0.00049732928 -0.00029879826 -0.00017571018 -390.30386 0 1486647 -390.30386 -390.30386 6.4773985e-08 1.1273495e-06 -4.8633858e-06 3.9303583e-06 -390.30386 0 Loop time of 1.02484 on 1 procs for 1508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303174633 -390.303861201 -390.303861201 Force two-norm initial, final = 0.257419 1.3378e-08 Force max component initial, final = 0.228878 5.87403e-09 Final line search alpha, max atom move = 1 5.87403e-09 Iterations, force evaluations = 1508 3016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85165 | 0.85165 | 0.85165 | 0.0 | 83.10 Neigh | 0.026163 | 0.026163 | 0.026163 | 0.0 | 2.55 Comm | 0.035175 | 0.035175 | 0.035175 | 0.0 | 3.43 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.03 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.15 Other | | 0.11 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486647 -390.29499 -390.29499 74.635638 100.4369 -31.193134 154.66315 -390.29499 0 1486700 -390.29539 -390.29539 3.6777388 -0.94419541 12.755866 -0.77845382 -390.29539 0 1486800 -390.29541 -390.29541 1.0872249 5.1256633 -4.4183838 2.5543953 -390.29541 0 1486900 -390.29541 -390.29541 -0.59391483 -2.8552523 2.3698695 -1.2963616 -390.29541 0 1487000 -390.29542 -390.29542 -0.49805657 -0.92603808 -0.035080519 -0.5330511 -390.29542 0 1487100 -390.29542 -390.29542 -2.07466 0.58615968 -6.2629586 -0.54718097 -390.29542 0 1487200 -390.29542 -390.29542 2.0108815 2.0107992 2.4767944 1.5450508 -390.29542 0 1487300 -390.29542 -390.29542 -0.1525272 0.22154817 -0.66527472 -0.013855042 -390.29542 0 1487400 -390.29542 -390.29542 -0.23983805 -0.20956887 -0.25574396 -0.25420134 -390.29542 0 1487500 -390.29542 -390.29542 0.0047675761 0.008699839 -0.0075414335 0.013144323 -390.29542 0 1487600 -390.29542 -390.29542 0.020160304 0.041206127 0.0089271162 0.010347668 -390.29542 0 1487652 -390.29542 -390.29542 0.0015054835 0.0011963424 0.0016358238 0.0016842844 -390.29542 0 Loop time of 0.686704 on 1 procs for 1005 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.29499229 -390.295418681 -390.295418681 Force two-norm initial, final = 0.235516 3.67149e-06 Force max component initial, final = 0.186785 2.03408e-06 Final line search alpha, max atom move = 1 2.03408e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5587 | 0.5587 | 0.5587 | 0.0 | 81.36 Neigh | 0.030228 | 0.030228 | 0.030228 | 0.0 | 4.40 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 3.52 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.14 Other | | 0.07245 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 88 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487652 -390.29111 -390.29111 80.6928 148.95773 -24.218564 117.33924 -390.29111 0 1487700 -390.29134 -390.29134 -77.338858 -66.366254 -113.75879 -51.891528 -390.29134 0 1487800 -390.29138 -390.29138 1.9519393 2.0470709 2.247252 1.5614951 -390.29138 0 1487900 -390.29138 -390.29138 2.9230646 4.9147087 -0.60216906 4.4566543 -390.29138 0 1488000 -390.29138 -390.29138 -0.18502795 -0.15604962 -0.27308978 -0.12594447 -390.29138 0 1488100 -390.29138 -390.29138 -0.63738177 -1.5533184 1.1560878 -1.5149147 -390.29138 0 1488200 -390.29138 -390.29138 0.21524129 0.13447673 0.41772579 0.093521347 -390.29138 0 1488300 -390.29138 -390.29138 -0.22167406 -0.053547175 -0.23231757 -0.37915744 -390.29138 0 1488355 -390.29138 -390.29138 -0.0039308568 -0.019249328 0.009597104 -0.002140346 -390.29138 0 Loop time of 0.502745 on 1 procs for 703 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.291105777 -390.291384339 -390.291384339 Force two-norm initial, final = 0.236119 4.26409e-05 Force max component initial, final = 0.17992 2.32508e-05 Final line search alpha, max atom move = 1 2.32508e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39977 | 0.39977 | 0.39977 | 0.0 | 79.52 Neigh | 0.031069 | 0.031069 | 0.031069 | 0.0 | 6.18 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 3.58 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.15 Other | | 0.05301 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488355 -390.29085 -390.29085 23.535124 43.477509 -15.964227 43.092088 -390.29085 0 1488400 -390.29088 -390.29088 7.1970901 0.8269047 21.664166 -0.89980057 -390.29088 0 1488500 -390.29089 -390.29089 -0.98494979 -1.135045 -0.80517822 -1.0146262 -390.29089 0 1488600 -390.29089 -390.29089 1.0006288 1.5812618 0.07795724 1.3426673 -390.29089 0 1488700 -390.29089 -390.29089 1.080247 0.46141955 1.6607074 1.118614 -390.29089 0 1488800 -390.29089 -390.29089 -0.023122096 0.032355356 -0.12962257 0.027900929 -390.29089 0 1488900 -390.29089 -390.29089 -0.2285487 -0.11768752 -0.30640535 -0.26155324 -390.29089 0 1489000 -390.29089 -390.29089 0.010956999 0.013531519 0.0096111619 0.0097283171 -390.29089 0 1489100 -390.29089 -390.29089 0.003069729 0.03594942 -0.0010125259 -0.025727707 -390.29089 0 1489200 -390.29089 -390.29089 0.0049389576 0.0054568452 0.0021281081 0.0072319196 -390.29089 0 1489300 -390.29089 -390.29089 -0.00084233629 -0.0096202677 0.0049010083 0.0021922506 -390.29089 0 1489400 -390.29089 -390.29089 -0.00076173406 0.0012184215 -0.0021695706 -0.0013340531 -390.29089 0 1489483 -390.29089 -390.29089 0.0041766744 -0.00049487833 0.0070037945 0.006021107 -390.29089 0 Loop time of 0.806396 on 1 procs for 1128 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290848682 -390.290889856 -390.290889856 Force two-norm initial, final = 0.0788852 1.32555e-05 Force max component initial, final = 0.0525227 8.46151e-06 Final line search alpha, max atom move = 1 8.46151e-06 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67311 | 0.67311 | 0.67311 | 0.0 | 83.47 Neigh | 0.014077 | 0.014077 | 0.014077 | 0.0 | 1.75 Comm | 0.027533 | 0.027533 | 0.027533 | 0.0 | 3.41 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.03 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.15 Other | | 0.09022 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489483 -390.29058 -390.29058 -3.0365091 9.8481483 -8.3368452 -10.62083 -390.29058 0 1489500 -390.29058 -390.29058 -3.331211 -4.7170542 -0.94957667 -4.3270023 -390.29058 0 1489600 -390.29058 -390.29058 0.036364695 -0.016472807 0.070044261 0.05552263 -390.29058 0 1489700 -390.29058 -390.29058 -0.037833607 -0.0041985287 -0.040518565 -0.068783728 -390.29058 0 1489800 -390.29058 -390.29058 -0.02784139 -0.046009955 -0.017834373 -0.019679842 -390.29058 0 1489900 -390.29058 -390.29058 0.0013092639 -0.0020693489 0.0084502182 -0.0024530778 -390.29058 0 1489901 -390.29058 -390.29058 -0.011529084 -0.013976586 -0.0086347433 -0.011975924 -390.29058 0 Loop time of 0.286496 on 1 procs for 418 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290575103 -390.290576197 -390.290576197 Force two-norm initial, final = 0.020471 2.49866e-05 Force max component initial, final = 0.012831 1.68848e-05 Final line search alpha, max atom move = 1 1.68848e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24387 | 0.24387 | 0.24387 | 0.0 | 85.12 Neigh | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.48 Comm | 0.0093102 | 0.0093102 | 0.0093102 | 0.0 | 3.25 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.14 Other | | 0.03147 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489901 -390.2908 -390.2908 -45.932423 -66.320485 -1.4409249 -70.035859 -390.2908 0 1490000 -390.29089 -390.29089 5.2561822 8.7373062 -0.2909621 7.3222024 -390.29089 0 1490100 -390.2909 -390.2909 -1.6751607 -1.4607684 -2.4235656 -1.1411481 -390.2909 0 1490200 -390.2909 -390.2909 1.5294364 2.5553104 -0.35516997 2.3881687 -390.2909 0 1490300 -390.2909 -390.2909 0.94780015 0.016567578 1.2110166 1.6158163 -390.2909 0 1490400 -390.2909 -390.2909 0.12896333 -0.046025485 0.26953181 0.16338368 -390.2909 0 1490500 -390.2909 -390.2909 0.0084790205 0.0021771883 0.011855638 0.011404236 -390.2909 0 1490584 -390.2909 -390.2909 -0.031030248 -0.022394741 -0.034463251 -0.03623275 -390.2909 0 Loop time of 0.452475 on 1 procs for 683 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290797593 -390.290897186 -390.290897186 Force two-norm initial, final = 0.119841 6.69721e-05 Force max component initial, final = 0.08461 4.37712e-05 Final line search alpha, max atom move = 1 4.37712e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37248 | 0.37248 | 0.37248 | 0.0 | 82.32 Neigh | 0.016543 | 0.016543 | 0.016543 | 0.0 | 3.66 Comm | 0.015493 | 0.015493 | 0.015493 | 0.0 | 3.42 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.15 Other | | 0.04716 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490584 -390.29518 -390.29518 -81.848695 -122.03661 6.5581929 -130.06767 -390.29518 0 1490600 -390.29542 -390.29542 -13.094823 7.9404376 -39.545258 -7.6796498 -390.29542 0 1490700 -390.29552 -390.29552 -8.9240902 -6.3441585 -15.18643 -5.241682 -390.29552 0 1490800 -390.29553 -390.29553 1.9803535 1.2447673 3.5606628 1.1356302 -390.29553 0 1490900 -390.29553 -390.29553 1.3730401 5.0453274 -3.8314499 2.9052426 -390.29553 0 1491000 -390.29554 -390.29554 0.97332771 0.97939117 1.1893699 0.75122203 -390.29554 0 1491100 -390.29554 -390.29554 0.31377867 -0.21307177 0.72875297 0.42565482 -390.29554 0 1491200 -390.29554 -390.29554 -0.059395868 0.12766859 -0.39995197 0.094095777 -390.29554 0 1491300 -390.29554 -390.29554 -0.0023524874 -0.003943307 -0.0023996254 -0.00071452974 -390.29554 0 1491375 -390.29554 -390.29554 0.0091749057 0.014951063 0.0098176117 0.0027560425 -390.29554 0 Loop time of 0.543251 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295183942 -390.295539232 -390.295539232 Force two-norm initial, final = 0.222189 2.21302e-05 Force max component initial, final = 0.157121 1.80596e-05 Final line search alpha, max atom move = 1 1.80596e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45502 | 0.45502 | 0.45502 | 0.0 | 83.76 Neigh | 0.011727 | 0.011727 | 0.011727 | 0.0 | 2.16 Comm | 0.018176 | 0.018176 | 0.018176 | 0.0 | 3.35 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.14 Other | | 0.05741 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491375 -390.30407 -390.30407 -68.797945 -72.349378 17.350441 -151.3949 -390.30407 0 1491400 -390.30445 -390.30445 -62.577912 2.4722076 -184.3065 -5.8994458 -390.30445 0 1491500 -390.30453 -390.30453 -1.6164946 -4.5604811 1.6030529 -1.8920556 -390.30453 0 1491600 -390.30453 -390.30453 4.5329432 -0.23959023 11.437927 2.4004926 -390.30453 0 1491700 -390.30454 -390.30454 1.7128758 1.3036665 2.5904383 1.2445225 -390.30454 0 1491800 -390.30454 -390.30454 -2.2948821 -0.1053519 -5.5148998 -1.2643946 -390.30454 0 1491900 -390.30454 -390.30454 -0.1968893 -0.16189738 -0.28476217 -0.14400836 -390.30454 0 1492000 -390.30454 -390.30454 -0.036416091 -0.017556984 -0.024644053 -0.067047236 -390.30454 0 1492100 -390.30454 -390.30454 -0.025696441 -0.0084635719 -0.057834081 -0.010791672 -390.30454 0 1492200 -390.30454 -390.30454 -0.0086154743 0.0016486435 -0.018711339 -0.0087837279 -390.30454 0 1492300 -390.30454 -390.30454 -0.010559831 -0.0048372998 -0.022726327 -0.0041158673 -390.30454 0 1492400 -390.30454 -390.30454 -0.0022585905 -0.00083285227 -0.00013861346 -0.0058043057 -390.30454 0 1492500 -390.30454 -390.30454 0.00071761228 0.00083342819 -0.0036217228 0.0049411315 -390.30454 0 1492600 -390.30454 -390.30454 0.0034567171 0.0021818949 0.0057084032 0.0024798532 -390.30454 0 1492700 -390.30454 -390.30454 0.0010877575 0.00059465632 0.00088540814 0.0017832081 -390.30454 0 1492800 -390.30454 -390.30454 -0.0025053001 -0.0047336972 -0.00055770254 -0.0022245006 -390.30454 0 1492808 -390.30454 -390.30454 0.000253778 -0.00090161303 0.000978746 0.00068420102 -390.30454 0 Loop time of 0.964111 on 1 procs for 1433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304067839 -390.304539472 -390.304539472 Force two-norm initial, final = 0.214224 1.87204e-06 Force max component initial, final = 0.182854 1.1819e-06 Final line search alpha, max atom move = 1 1.1819e-06 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81942 | 0.81942 | 0.81942 | 0.0 | 84.99 Neigh | 0.0077107 | 0.0077107 | 0.0077107 | 0.0 | 0.80 Comm | 0.031521 | 0.031521 | 0.031521 | 0.0 | 3.27 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.03 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.15 Other | | 0.1037 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492808 -390.31658 -390.31658 -62.578207 -33.764937 24.866638 -178.83632 -390.31658 0 1492900 -390.31728 -390.31728 -3.4336153 -13.777719 4.4427875 -0.9659141 -390.31728 0 1493000 -390.31728 -390.31728 -11.475212 -7.7488724 -16.39379 -10.282974 -390.31728 0 1493100 -390.31729 -390.31729 0.74861995 -3.2902243 4.2984245 1.2376596 -390.31729 0 1493200 -390.31729 -390.31729 2.0337069 3.1184302 1.4318299 1.5508607 -390.31729 0 1493300 -390.31729 -390.31729 -1.566622 -1.6515205 -2.1315926 -0.91675272 -390.31729 0 1493400 -390.31729 -390.31729 -0.0088982482 -0.0070658918 -0.020752968 0.0011241152 -390.31729 0 1493500 -390.31729 -390.31729 0.089785432 -0.025119417 0.19748137 0.096994346 -390.31729 0 1493577 -390.31729 -390.31729 -0.011688603 -0.012493805 -0.016262306 -0.0063096995 -390.31729 0 Loop time of 0.520189 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316582376 -390.31729136 -390.31729136 Force two-norm initial, final = 0.236268 2.62718e-05 Force max component initial, final = 0.215969 1.96348e-05 Final line search alpha, max atom move = 1 1.96348e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4324 | 0.4324 | 0.4324 | 0.0 | 83.12 Neigh | 0.014428 | 0.014428 | 0.014428 | 0.0 | 2.77 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 3.35 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.14 Other | | 0.05505 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493577 -390.33249 -390.33249 -47.509718 3.9473044 36.501245 -182.9777 -390.33249 0 1493600 -390.33324 -390.33324 23.49927 20.117213 27.436903 22.943694 -390.33324 0 1493700 -390.33333 -390.33333 -7.3590023 -12.227737 -4.7357415 -5.1135285 -390.33333 0 1493800 -390.33334 -390.33334 2.0541764 -1.6480291 4.4234415 3.3871169 -390.33334 0 1493900 -390.33334 -390.33334 -0.23439009 0.24342442 -1.0009819 0.05438719 -390.33334 0 1494000 -390.33334 -390.33334 0.36991463 0.47909726 0.81149541 -0.18084877 -390.33334 0 1494100 -390.33334 -390.33334 -0.41779178 -0.43876959 -0.18870805 -0.62589771 -390.33334 0 1494200 -390.33335 -390.33335 -0.059282364 -0.061879138 -0.061803932 -0.054164022 -390.33335 0 1494300 -390.33335 -390.33335 0.042479289 -0.014312273 0.036919694 0.10483045 -390.33335 0 1494396 -390.33335 -390.33335 0.0096432954 0.020524248 0.010269095 -0.0018634565 -390.33335 0 Loop time of 0.592283 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332485675 -390.333345016 -390.333345016 Force two-norm initial, final = 0.242407 3.4811e-05 Force max component initial, final = 0.220939 2.47783e-05 Final line search alpha, max atom move = 1 2.47783e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48775 | 0.48775 | 0.48775 | 0.0 | 82.35 Neigh | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.47 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 3.45 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.14 Other | | 0.06255 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494396 -390.35084 -390.35084 -68.637399 5.1634863 2.2490543 -213.32474 -390.35084 0 1494400 -390.35095 -390.35095 109.83929 109.37831 94.272433 125.86711 -390.35095 0 1494500 -390.35213 -390.35213 -12.515261 -28.355068 -2.1726678 -7.018047 -390.35213 0 1494600 -390.35216 -390.35216 1.5260419 3.3695554 0.69628359 0.51228665 -390.35216 0 1494700 -390.35216 -390.35216 1.7597572 1.6670855 3.0503274 0.56185862 -390.35216 0 1494800 -390.35216 -390.35216 0.40917268 0.42114003 0.61262968 0.19374832 -390.35216 0 1494900 -390.35216 -390.35216 0.072338496 0.093540316 0.038970661 0.084504509 -390.35216 0 1495000 -390.35216 -390.35216 -0.11578717 -0.12467695 -0.13909155 -0.083593017 -390.35216 0 1495006 -390.35216 -390.35216 0.0080638976 0.0085041233 0.004391435 0.011296134 -390.35216 0 Loop time of 0.431782 on 1 procs for 610 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350842743 -390.352158924 -390.352158924 Force two-norm initial, final = 0.278789 4.35042e-05 Force max component initial, final = 0.257546 1.3639e-05 Final line search alpha, max atom move = 1 1.3639e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33144 | 0.33144 | 0.33144 | 0.0 | 76.76 Neigh | 0.042079 | 0.042079 | 0.042079 | 0.0 | 9.75 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 3.66 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.14 Other | | 0.04174 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495006 -390.37263 -390.37263 -155.78784 -122.57772 -66.697457 -278.08834 -390.37263 0 1495100 -390.37484 -390.37484 2.9561618 8.2391503 1.9321452 -1.3028101 -390.37484 0 1495200 -390.37491 -390.37491 -7.9809057 -11.94564 -3.0491672 -8.9479102 -390.37491 0 1495300 -390.37492 -390.37492 0.8597589 1.6580423 0.099194599 0.82203983 -390.37492 0 1495400 -390.37492 -390.37492 0.064412604 0.05857056 0.032754426 0.10191282 -390.37492 0 1495500 -390.37492 -390.37492 -0.030294157 -0.20998875 -0.053287013 0.1723933 -390.37492 0 1495600 -390.37492 -390.37492 0.044079388 0.0084540717 -0.013536651 0.13732074 -390.37492 0 1495700 -390.37492 -390.37492 -0.022317212 -0.01210311 -0.073745873 0.018897347 -390.37492 0 1495800 -390.37492 -390.37492 0.0062758551 0.0044646622 -0.00034698582 0.014709889 -390.37492 0 1495833 -390.37492 -390.37492 -0.0042611262 0.0046656558 -0.0091636438 -0.0082853906 -390.37492 0 Loop time of 0.5997 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372626632 -390.374917647 -390.374917647 Force two-norm initial, final = 0.399136 1.71961e-05 Force max component initial, final = 0.335672 1.10569e-05 Final line search alpha, max atom move = 1 1.10569e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46531 | 0.46531 | 0.46531 | 0.0 | 77.59 Neigh | 0.051743 | 0.051743 | 0.051743 | 0.0 | 8.63 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 3.60 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.15 Other | | 0.06005 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495833 -390.3996 -390.3996 -210.62291 -123.77042 -59.444521 -448.6538 -390.3996 0 1495900 -390.40309 -390.40309 17.304792 7.6950501 -1.0207137 45.24004 -390.40309 0 1496000 -390.40322 -390.40322 3.7259764 2.1154163 4.0455233 5.0169895 -390.40322 0 1496100 -390.40325 -390.40325 -4.5649589 -3.6411592 -4.2577771 -5.7959405 -390.40325 0 1496200 -390.40328 -390.40328 -0.29662491 -0.29832519 -0.42805765 -0.16349188 -390.40328 0 1496300 -390.40328 -390.40328 0.35202164 0.072970362 0.3432935 0.63980107 -390.40328 0 1496400 -390.40328 -390.40328 0.10818507 0.30695896 -0.050926959 0.068523214 -390.40328 0 1496500 -390.40328 -390.40328 0.037018577 0.052604693 -0.066241379 0.12469242 -390.40328 0 1496600 -390.40328 -390.40328 0.0066287771 0.0034868523 0.01230709 0.0040923887 -390.40328 0 1496700 -390.40328 -390.40328 0.02110567 0.040665804 0.011920294 0.010730912 -390.40328 0 1496800 -390.40328 -390.40328 0.0039996988 0.0052353219 0.0018366541 0.0049271204 -390.40328 0 1496900 -390.40328 -390.40328 0.014538705 0.00090171923 0.006465975 0.036248422 -390.40328 0 1496935 -390.40328 -390.40328 -0.010329448 -0.005006398 -0.017463515 -0.0085184311 -390.40328 0 Loop time of 0.890092 on 1 procs for 1102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39960182 -390.40328184 -390.40328184 Force two-norm initial, final = 0.585593 2.77687e-05 Force max component initial, final = 0.541374 2.10568e-05 Final line search alpha, max atom move = 1 2.10568e-05 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68576 | 0.68576 | 0.68576 | 0.0 | 77.04 Neigh | 0.081003 | 0.081003 | 0.081003 | 0.0 | 9.10 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 3.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.14 Other | | 0.08971 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 211 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496935 -390.43461 -390.43461 -237.65791 -107.0321 -47.923436 -558.01819 -390.43461 0 1497000 -390.43883 -390.43883 44.77034 44.618478 41.69684 47.9957 -390.43883 0 1497100 -390.43898 -390.43898 8.914982 3.4313693 4.8394081 18.474169 -390.43898 0 1497200 -390.439 -390.439 -5.1914119 -7.7105196 0.27551053 -8.1392266 -390.439 0 1497300 -390.43901 -390.43901 -0.22245914 -0.25162868 -0.19608273 -0.219666 -390.43901 0 1497400 -390.43901 -390.43901 0.35581985 0.3564648 0.68182259 0.029172149 -390.43901 0 1497500 -390.43901 -390.43901 -0.018396397 -0.025644216 -0.012788092 -0.016756883 -390.43901 0 1497600 -390.43901 -390.43901 0.0030982572 0.010583449 -0.0057036087 0.0044149316 -390.43901 0 1497686 -390.43901 -390.43901 -0.026751032 -0.043554165 -0.026465084 -0.010233847 -390.43901 0 Loop time of 0.564803 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434608474 -390.439007142 -390.439007142 Force two-norm initial, final = 0.707564 6.4751e-05 Force max component initial, final = 0.672994 5.25e-05 Final line search alpha, max atom move = 1 5.25e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44606 | 0.44606 | 0.44606 | 0.0 | 78.98 Neigh | 0.040365 | 0.040365 | 0.040365 | 0.0 | 7.15 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 3.50 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.14 Other | | 0.0577 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497686 -390.47279 -390.47279 -231.03222 -87.8305 -32.777274 -572.48887 -390.47279 0 1497700 -390.47609 -390.47609 -233.55697 -125.06086 -306.03373 -269.57632 -390.47609 0 1497800 -390.47733 -390.47733 -6.4324756 -10.094081 -13.416212 4.2128653 -390.47733 0 1497900 -390.4774 -390.4774 -3.1374136 -0.26468129 -8.9676474 -0.17991227 -390.4774 0 1498000 -390.47741 -390.47741 -0.24896035 0.23127932 -0.50780472 -0.47035564 -390.47741 0 1498100 -390.47741 -390.47741 -0.47985888 -1.105899 -0.19520245 -0.1384752 -390.47741 0 1498200 -390.47741 -390.47741 0.019308217 0.076506347 -0.12416261 0.10558092 -390.47741 0 1498300 -390.47741 -390.47741 0.099897237 0.1531484 -0.030689488 0.1772328 -390.47741 0 1498349 -390.47741 -390.47741 -0.034639704 -0.044181843 -0.014358258 -0.045379011 -390.47741 0 Loop time of 0.505818 on 1 procs for 663 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472786041 -390.477410015 -390.477410015 Force two-norm initial, final = 0.719327 9.05884e-05 Force max component initial, final = 0.69016 5.47285e-05 Final line search alpha, max atom move = 1 5.47285e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37872 | 0.37872 | 0.37872 | 0.0 | 74.87 Neigh | 0.059469 | 0.059469 | 0.059469 | 0.0 | 11.76 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 3.69 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.14 Other | | 0.04814 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498349 -390.50893 -390.50893 -203.5404 -74.419064 -34.864799 -501.33734 -390.50893 0 1498400 -390.51218 -390.51218 28.113059 98.178927 -2.8233437 -11.016407 -390.51218 0 1498500 -390.51242 -390.51242 4.5710595 1.1804599 -2.1583494 14.691068 -390.51242 0 1498600 -390.51244 -390.51244 -0.16052976 -0.065426021 -0.24831207 -0.16785118 -390.51244 0 1498700 -390.51244 -390.51244 0.18184589 0.22924637 0.15785492 0.15843638 -390.51244 0 1498800 -390.51244 -390.51244 0.052400391 -0.030070246 0.02421692 0.1630545 -390.51244 0 1498900 -390.51244 -390.51244 0.15788057 0.02097718 0.20176292 0.25090161 -390.51244 0 1499000 -390.51244 -390.51244 -0.007716916 -0.039820499 0.01284371 0.0038260409 -390.51244 0 1499058 -390.51244 -390.51244 0.00014077556 -0.00060235582 0.001133584 -0.00010890151 -390.51244 0 Loop time of 0.550894 on 1 procs for 709 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508931026 -390.512438628 -390.512438628 Force two-norm initial, final = 0.629598 3.21185e-06 Force max component initial, final = 0.604145 1.3654e-06 Final line search alpha, max atom move = 1 1.3654e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41515 | 0.41515 | 0.41515 | 0.0 | 75.36 Neigh | 0.062434 | 0.062434 | 0.062434 | 0.0 | 11.33 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 3.64 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.13 Other | | 0.0524 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499058 -390.53622 -390.53622 -170.1811 -65.702762 -59.171431 -385.66912 -390.53622 0 1499100 -390.53798 -390.53798 -30.218453 -20.704554 10.031474 -79.982279 -390.53798 0 1499200 -390.53817 -390.53817 9.8838096 10.541946 9.7004303 9.4090527 -390.53817 0 1499300 -390.53818 -390.53818 0.31598515 -0.01796381 0.41858778 0.54733148 -390.53818 0 1499400 -390.53818 -390.53818 -0.34489309 -0.77317374 -0.44455628 0.18305074 -390.53818 0 1499500 -390.53818 -390.53818 -0.11434512 -0.055181267 -0.20016947 -0.08768463 -390.53818 0 1499600 -390.53818 -390.53818 0.061109248 -0.016023362 0.11852909 0.080822013 -390.53818 0 1499700 -390.53818 -390.53818 0.0060694411 0.015797288 0.0063265091 -0.0039154736 -390.53818 0 1499800 -390.53818 -390.53818 6.5853048e-06 0.0001535985 -0.00043685774 0.00030301515 -390.53818 0 1499900 -390.53818 -390.53818 1.6750459e-07 9.2183978e-08 -6.4809044e-08 4.7513885e-07 -390.53818 0 1499944 -390.53818 -390.53818 4.132536e-08 9.2026088e-08 -2.3395194e-07 2.6590193e-07 -390.53818 0 Loop time of 0.683696 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53621935 -390.538180466 -390.538180466 Force two-norm initial, final = 0.490346 1.92636e-09 Force max component initial, final = 0.464582 4.39501e-10 Final line search alpha, max atom move = 1 4.39501e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53836 | 0.53836 | 0.53836 | 0.0 | 78.74 Neigh | 0.051007 | 0.051007 | 0.051007 | 0.0 | 7.46 Comm | 0.024146 | 0.024146 | 0.024146 | 0.0 | 3.53 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.14 Other | | 0.06904 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 135 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499944 -390.5505 -390.5505 -150.83745 -121.32048 -92.375142 -238.81672 -390.5505 0 1500000 -390.5511 -390.5511 0.26408335 2.9614208 -2.8461944 0.67702361 -390.5511 0 1500100 -390.55114 -390.55114 4.2743411 8.1828908 -1.8278892 6.4680217 -390.55114 0 1500200 -390.55114 -390.55114 -0.64262125 -0.48942585 -0.70959718 -0.72884073 -390.55114 0 1500300 -390.55114 -390.55114 -0.0038726996 -0.30599131 0.079553745 0.21481947 -390.55114 0 1500400 -390.55114 -390.55114 -0.099387518 -0.068516296 -0.073275829 -0.15637043 -390.55114 0 1500500 -390.55114 -390.55114 0.030547403 0.055316187 0.025593179 0.010732844 -390.55114 0 1500600 -390.55114 -390.55114 0.038174614 0.027335957 -0.0077215083 0.094909393 -390.55114 0 1500700 -390.55114 -390.55114 -0.0061139559 -0.028296512 -0.0073848468 0.017339491 -390.55114 0 1500727 -390.55114 -390.55114 0.054694267 0.033380431 0.036222881 0.094479491 -390.55114 0 Loop time of 0.567355 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.55049608 -390.551143021 -390.551143021 Force two-norm initial, final = 0.348289 0.000131599 Force max component initial, final = 0.287599 0.00011378 Final line search alpha, max atom move = 1 0.00011378 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45658 | 0.45658 | 0.45658 | 0.0 | 80.47 Neigh | 0.033059 | 0.033059 | 0.033059 | 0.0 | 5.83 Comm | 0.01967 | 0.01967 | 0.01967 | 0.0 | 3.47 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.14 Other | | 0.0571 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500727 -390.54932 -390.54932 -52.195813 -85.271781 -50.818562 -20.497097 -390.54932 0 1500800 -390.54933 -390.54933 -0.036395313 -0.2826051 0.71899791 -0.54557875 -390.54933 0 1500900 -390.54933 -390.54933 -0.03233286 -0.083768784 -0.027741321 0.014511524 -390.54933 0 1501000 -390.54933 -390.54933 0.0026165578 0.016556559 -0.01419225 0.0054853643 -390.54933 0 1501100 -390.54933 -390.54933 -0.0037164866 0.0091635373 -0.0074623379 -0.012850659 -390.54933 0 1501163 -390.54933 -390.54933 4.9661624e-05 0.00044295436 -4.20887e-05 -0.00025188079 -390.54933 0 Loop time of 0.287594 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549322871 -390.549328646 -390.549328646 Force two-norm initial, final = 0.122093 1.2122e-06 Force max component initial, final = 0.102672 5.33361e-07 Final line search alpha, max atom move = 1 5.33361e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24393 | 0.24393 | 0.24393 | 0.0 | 84.82 Neigh | 0.0034318 | 0.0034318 | 0.0034318 | 0.0 | 1.19 Comm | 0.0094991 | 0.0094991 | 0.0094991 | 0.0 | 3.30 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.16 Other | | 0.03018 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501163 -390.53341 -390.53341 28.282534 -52.855645 -18.934963 156.63821 -390.53341 0 1501200 -390.53376 -390.53376 -1.9958051 -0.43301 -9.5592331 4.0048278 -390.53376 0 1501300 -390.53378 -390.53378 1.0217951 -0.90271277 4.3964929 -0.42839472 -390.53378 0 1501400 -390.53379 -390.53379 -0.006954131 0.085538026 -0.091431433 -0.014968987 -390.53379 0 1501500 -390.53379 -390.53379 -0.015365421 0.069994415 -0.029636427 -0.086454252 -390.53379 0 1501600 -390.53379 -390.53379 0.050703649 0.045387634 0.08265091 0.024072402 -390.53379 0 1501700 -390.53379 -390.53379 0.00032517159 0.00076564491 3.2550611e-05 0.00017731926 -390.53379 0 1501800 -390.53379 -390.53379 0.0090895011 0.011442085 0.0032819248 0.012544494 -390.53379 0 1501900 -390.53379 -390.53379 0.00024307434 -0.00078174963 0.000883249 0.00062772366 -390.53379 0 1501990 -390.53379 -390.53379 5.1098197e-05 -2.6876448e-06 7.5999039e-05 7.9983198e-05 -390.53379 0 Loop time of 0.611623 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533410757 -390.533785672 -390.533785672 Force two-norm initial, final = 0.208907 2.84231e-07 Force max component initial, final = 0.188592 9.62806e-08 Final line search alpha, max atom move = 1 9.62806e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50224 | 0.50224 | 0.50224 | 0.0 | 82.12 Neigh | 0.023507 | 0.023507 | 0.023507 | 0.0 | 3.84 Comm | 0.020659 | 0.020659 | 0.020659 | 0.0 | 3.38 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.14 Other | | 0.06417 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501990 -390.50739 -390.50739 98.087104 -16.347185 5.2712576 305.33724 -390.50739 0 1502000 -390.50831 -390.50831 -51.268271 -118.01592 -33.502529 -2.2863632 -390.50831 0 1502100 -390.50863 -390.50863 12.160268 6.0764853 10.985426 19.418893 -390.50863 0 1502200 -390.50865 -390.50865 -1.6433 -1.9483381 0.9516496 -3.9332114 -390.50865 0 1502300 -390.50865 -390.50865 0.038416279 -0.007856885 0.041981229 0.081124493 -390.50865 0 1502400 -390.50865 -390.50865 0.087427792 1.0143166 -0.063344512 -0.68868875 -390.50865 0 1502500 -390.50865 -390.50865 -0.001774342 -0.004648866 -0.0019358431 0.0012616831 -390.50865 0 1502600 -390.50865 -390.50865 -0.0092253873 0.0091130415 -0.005950288 -0.030838915 -390.50865 0 1502700 -390.50865 -390.50865 0.003966663 0.01701354 0.0016810124 -0.0067945635 -390.50865 0 1502734 -390.50865 -390.50865 0.0019377481 0.0028845991 0.0024663042 0.00046234093 -390.50865 0 Loop time of 0.552254 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507386981 -390.508650683 -390.508650683 Force two-norm initial, final = 0.383375 6.87769e-06 Force max component initial, final = 0.367643 3.47426e-06 Final line search alpha, max atom move = 1 3.47426e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43502 | 0.43502 | 0.43502 | 0.0 | 78.77 Neigh | 0.041212 | 0.041212 | 0.041212 | 0.0 | 7.46 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 3.52 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.14 Other | | 0.05565 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502734 -390.47711 -390.47711 140.85472 27.036531 15.44325 380.08437 -390.47711 0 1502800 -390.4791 -390.4791 14.871085 5.8935971 39.118734 -0.39907693 -390.4791 0 1502900 -390.47916 -390.47916 0.53264839 0.95302519 5.0942532 -4.4493332 -390.47916 0 1503000 -390.47916 -390.47916 -0.58757218 -0.49669738 -0.71481562 -0.55120355 -390.47916 0 1503100 -390.47916 -390.47916 -0.71259841 -1.7661995 -1.0910689 0.7194732 -390.47916 0 1503200 -390.47916 -390.47916 0.051331037 0.056784897 0.048563611 0.048644602 -390.47916 0 1503300 -390.47916 -390.47916 -0.0061706365 -0.010699568 -0.0039206457 -0.0038916953 -390.47916 0 1503315 -390.47916 -390.47916 -0.0072843469 0.010437468 -0.013737971 -0.018552539 -390.47916 0 Loop time of 0.473333 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47710988 -390.479163013 -390.479163013 Force two-norm initial, final = 0.47857 3.47249e-05 Force max component initial, final = 0.457716 2.23363e-05 Final line search alpha, max atom move = 1 2.23363e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35821 | 0.35821 | 0.35821 | 0.0 | 75.68 Neigh | 0.049354 | 0.049354 | 0.049354 | 0.0 | 10.43 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 3.71 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.04748 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503315 -390.44767 -390.44767 159.01497 69.741784 20.506421 386.79671 -390.44767 0 1503400 -390.44989 -390.44989 -21.638227 -20.017293 -12.681739 -32.215649 -390.44989 0 1503500 -390.44995 -390.44995 10.498475 5.257869 16.156135 10.081419 -390.44995 0 1503600 -390.44997 -390.44997 -2.8550956 -3.9579472 -1.9338775 -2.673462 -390.44997 0 1503700 -390.44997 -390.44997 0.0058727353 0.12816358 -0.087714822 -0.022830548 -390.44997 0 1503800 -390.44997 -390.44997 -0.010405215 -0.050990819 0.0065774227 0.013197752 -390.44997 0 1503869 -390.44997 -390.44997 0.037530137 0.013987655 0.0045005228 0.094102234 -390.44997 0 Loop time of 0.441214 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.447671386 -390.449971366 -390.449971366 Force two-norm initial, final = 0.494277 0.000135972 Force max component initial, final = 0.465901 0.000113326 Final line search alpha, max atom move = 1 0.000113326 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31772 | 0.31772 | 0.31772 | 0.0 | 72.01 Neigh | 0.065467 | 0.065467 | 0.065467 | 0.0 | 14.84 Comm | 0.016916 | 0.016916 | 0.016916 | 0.0 | 3.83 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.14 Other | | 0.04038 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 182 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503869 -390.42253 -390.42253 177.25302 132.5233 22.553922 376.68184 -390.42253 0 1503900 -390.42435 -390.42435 -42.741247 -26.593965 -33.229029 -68.400746 -390.42435 0 1504000 -390.42467 -390.42467 -4.0576291 -6.6372608 -0.83335205 -4.7022745 -390.42467 0 1504100 -390.42471 -390.42471 0.45495791 -0.05822044 0.53443796 0.88865621 -390.42471 0 1504200 -390.42471 -390.42471 -0.10158066 0.19153439 -0.044106726 -0.45216963 -390.42471 0 1504300 -390.42471 -390.42471 0.0013522884 -0.0027046729 0.056612429 -0.049850891 -390.42471 0 1504400 -390.42471 -390.42471 0.048433129 0.086376158 -0.091276962 0.15020019 -390.42471 0 1504415 -390.42471 -390.42471 0.0065943438 0.0042381242 0.0065662392 0.0089786681 -390.42471 0 Loop time of 0.449466 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422527342 -390.424709952 -390.424709952 Force two-norm initial, final = 0.500472 3.82832e-05 Force max component initial, final = 0.453844 1.08165e-05 Final line search alpha, max atom move = 1 1.08165e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33851 | 0.33851 | 0.33851 | 0.0 | 75.31 Neigh | 0.049643 | 0.049643 | 0.049643 | 0.0 | 11.04 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 3.68 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.13 Other | | 0.0441 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504415 -390.40428 -390.40428 192.56698 202.43108 29.332004 345.93787 -390.40428 0 1504500 -390.4061 -390.4061 -5.3804415 3.2683799 -18.819983 -0.58972162 -390.4061 0 1504600 -390.40614 -390.40614 -0.65369311 0.49506821 -2.9890363 0.53288875 -390.40614 0 1504700 -390.40614 -390.40614 0.74063432 0.82027558 0.56872594 0.83290144 -390.40614 0 1504800 -390.40614 -390.40614 -0.71065628 -0.28589569 -0.48921371 -1.3568595 -390.40614 0 1504900 -390.40614 -390.40614 0.60965024 0.37469365 0.28364299 1.1706141 -390.40614 0 1505000 -390.40615 -390.40615 0.0036091005 0.0078984714 -0.079494973 0.082423803 -390.40615 0 1505100 -390.40615 -390.40615 -0.016933484 -0.045584046 0.01681552 -0.022031925 -390.40615 0 1505200 -390.40615 -390.40615 0.024308531 0.020142277 0.030494914 0.022288403 -390.40615 0 1505300 -390.40615 -390.40615 -9.4402437e-05 -1.2158581e-05 -0.00059176054 0.00032071181 -390.40615 0 1505400 -390.40615 -390.40615 -5.6283184e-06 -5.6616225e-06 -7.5037319e-06 -3.7196009e-06 -390.40615 0 1505448 -390.40615 -390.40615 7.0113618e-07 -4.3105135e-08 4.8662773e-06 -2.7197636e-06 -390.40615 0 Loop time of 0.802509 on 1 procs for 1033 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404284662 -390.406145191 -390.406145191 Force two-norm initial, final = 0.499024 6.90237e-09 Force max component initial, final = 0.416929 5.86805e-09 Final line search alpha, max atom move = 1 5.86805e-09 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63051 | 0.63051 | 0.63051 | 0.0 | 78.57 Neigh | 0.061129 | 0.061129 | 0.061129 | 0.0 | 7.62 Comm | 0.028475 | 0.028475 | 0.028475 | 0.0 | 3.55 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.14 Other | | 0.08108 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 171 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505448 -390.39206 -390.39206 115.87667 92.954742 -0.40501764 255.08029 -390.39206 0 1505500 -390.39294 -390.39294 -18.579434 -12.29509 -32.990326 -10.452886 -390.39294 0 1505600 -390.39307 -390.39307 5.4688131 1.4547685 13.725068 1.2266025 -390.39307 0 1505700 -390.39308 -390.39308 2.2104002 1.0575143 4.8858439 0.68784252 -390.39308 0 1505800 -390.39309 -390.39309 -0.065053784 -0.30633783 0.16030375 -0.04912727 -390.39309 0 1505900 -390.39309 -390.39309 -0.20798072 0.58411338 -0.32418226 -0.88387327 -390.39309 0 1506000 -390.39309 -390.39309 -3.5780055e-05 -0.095953462 0.12866954 -0.032823418 -390.39309 0 1506100 -390.39309 -390.39309 -0.0034702867 -0.0008517414 -0.010571558 0.0010124391 -390.39309 0 1506200 -390.39309 -390.39309 -0.019308484 -0.030109533 -0.0028852686 -0.024930652 -390.39309 0 1506300 -390.39309 -390.39309 -0.00042027519 -0.0021514313 0.0012785966 -0.00038799093 -390.39309 0 1506354 -390.39309 -390.39309 -0.00010242401 -0.00022387211 6.5172276e-05 -0.00014857222 -390.39309 0 Loop time of 0.657582 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.392055727 -390.393087852 -390.393087852 Force two-norm initial, final = 0.337867 1.38622e-06 Force max component initial, final = 0.307529 3.12388e-07 Final line search alpha, max atom move = 1 3.12388e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5169 | 0.5169 | 0.5169 | 0.0 | 78.61 Neigh | 0.051454 | 0.051454 | 0.051454 | 0.0 | 7.82 Comm | 0.023182 | 0.023182 | 0.023182 | 0.0 | 3.53 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.14 Other | | 0.06496 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506354 -390.38377 -390.38377 124.67351 138.69145 5.2825551 230.04654 -390.38377 0 1506400 -390.38437 -390.38437 -5.0665274 1.0090516 -28.13272 11.924086 -390.38437 0 1506500 -390.38448 -390.38448 3.8767244 -2.5612526 -26.447266 40.638692 -390.38448 0 1506600 -390.38449 -390.38449 2.0580026 0.33283949 3.8917162 1.9494522 -390.38449 0 1506700 -390.38449 -390.38449 6.077752 4.1836318 10.157731 3.8918934 -390.38449 0 1506800 -390.38449 -390.38449 0.023513555 0.61728812 -1.5587975 1.01205 -390.38449 0 1506900 -390.38449 -390.38449 -0.030758258 0.026863818 0.072942932 -0.19208152 -390.38449 0 1507000 -390.38449 -390.38449 -0.20382736 -0.12360988 -0.37463572 -0.11323648 -390.38449 0 1507088 -390.38449 -390.38449 -0.00063216528 -0.006014946 0.0059937872 -0.0018753371 -390.38449 0 Loop time of 0.575286 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.383770071 -390.384493188 -390.384493188 Force two-norm initial, final = 0.330669 1.56103e-05 Force max component initial, final = 0.277415 7.25452e-06 Final line search alpha, max atom move = 1 7.25452e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44361 | 0.44361 | 0.44361 | 0.0 | 77.11 Neigh | 0.052615 | 0.052615 | 0.052615 | 0.0 | 9.15 Comm | 0.020785 | 0.020785 | 0.020785 | 0.0 | 3.61 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.14 Other | | 0.05736 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 133 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507088 -390.38069 -390.38069 117.02836 133.5035 10.723572 206.858 -390.38069 0 1507100 -390.38091 -390.38091 138.04826 196.48954 97.397124 120.25811 -390.38091 0 1507200 -390.38111 -390.38111 1.7486391 -1.7508883 9.9771681 -2.9803626 -390.38111 0 1507300 -390.38115 -390.38115 -0.23201261 6.0165366 1.6087225 -8.321297 -390.38115 0 1507400 -390.38116 -390.38116 -3.1065103 -2.2011342 -5.0465529 -2.0718438 -390.38116 0 1507500 -390.38118 -390.38118 0.49283316 1.2924181 1.0143891 -0.82830776 -390.38118 0 1507600 -390.38118 -390.38118 -2.0803211 -1.1218546 -4.5138334 -0.60527519 -390.38118 0 1507700 -390.38118 -390.38118 -1.8923674 -1.3566614 -3.0341372 -1.2863037 -390.38118 0 1507800 -390.38118 -390.38118 0.069014805 0.29110795 -0.44248664 0.35842311 -390.38118 0 1507900 -390.38118 -390.38118 -0.015877849 -0.11957631 0.0080450029 0.063897757 -390.38118 0 1508000 -390.38118 -390.38118 0.057595706 0.094752526 0.020558039 0.057476552 -390.38118 0 1508100 -390.38118 -390.38118 -0.0042116897 -0.011274323 -0.00017818726 -0.0011825589 -390.38118 0 1508200 -390.38118 -390.38118 0.0023398902 0.00072067569 0.0027447253 0.0035542697 -390.38118 0 1508300 -390.38118 -390.38118 0.0003105029 0.00052928997 0.00033345562 6.8763118e-05 -390.38118 0 1508400 -390.38118 -390.38118 -8.1755783e-06 -0.0001450894 0.00036359524 -0.00024303258 -390.38118 0 1508500 -390.38118 -390.38118 0.00018168417 0.00015503449 0.00024215973 0.0001478583 -390.38118 0 1508600 -390.38118 -390.38118 -1.5756421e-07 1.2266217e-06 -1.0813277e-06 -6.1798664e-07 -390.38118 0 1508674 -390.38118 -390.38118 3.3532971e-09 2.9595248e-09 2.4113469e-09 4.6890195e-09 -390.38118 0 Loop time of 1.19961 on 1 procs for 1586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380689475 -390.381181383 -390.381181383 Force two-norm initial, final = 0.301533 1.87131e-11 Force max component initial, final = 0.249519 5.65604e-12 Final line search alpha, max atom move = 1 5.65604e-12 Iterations, force evaluations = 1586 3172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94878 | 0.94878 | 0.94878 | 0.0 | 79.09 Neigh | 0.083413 | 0.083413 | 0.083413 | 0.0 | 6.95 Comm | 0.042265 | 0.042265 | 0.042265 | 0.0 | 3.52 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.03 Modify | 0.0016463 | 0.0016463 | 0.0016463 | 0.0 | 0.14 Other | | 0.1232 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 216 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508674 -390.3796 -390.3796 51.053455 17.447155 5.8461339 129.86708 -390.3796 0 1508700 -390.3797 -390.3797 3.1950895 -6.3474583 48.97448 -33.041753 -390.3797 0 1508800 -390.37974 -390.37974 1.4247965 2.6040975 -1.5454077 3.2156999 -390.37974 0 1508900 -390.37975 -390.37975 -0.50093011 -0.17780566 -1.1945116 -0.13047302 -390.37975 0 1509000 -390.37975 -390.37975 0.46102056 0.24698584 0.4670611 0.66901474 -390.37975 0 1509100 -390.37975 -390.37975 -0.03443979 -0.048460411 0.081627372 -0.13648633 -390.37975 0 1509200 -390.37975 -390.37975 0.05071634 0.025456512 0.16640396 -0.039711449 -390.37975 0 1509300 -390.37975 -390.37975 -0.016637366 -0.020289571 -0.00039889074 -0.029223637 -390.37975 0 1509400 -390.37975 -390.37975 0.0031502765 0.020951536 0.007452842 -0.018953549 -390.37975 0 1509500 -390.37975 -390.37975 0.00031676647 0.00046777382 -6.6281287e-05 0.00054880687 -390.37975 0 1509600 -390.37975 -390.37975 0.00079626687 0.00029783057 0.0016508934 0.00044007666 -390.37975 0 1509700 -390.37975 -390.37975 3.9697826e-06 -2.6991141e-06 1.778121e-05 -3.1727484e-06 -390.37975 0 1509800 -390.37975 -390.37975 -2.1023791e-08 -1.3543967e-07 1.6389542e-07 -9.1527118e-08 -390.37975 0 1509894 -390.37975 -390.37975 3.5172035e-08 5.90742e-08 2.8821081e-08 1.7620823e-08 -390.37975 0 Loop time of 0.876836 on 1 procs for 1220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.379601462 -390.379748861 -390.379748861 Force two-norm initial, final = 0.159245 8.30926e-11 Force max component initial, final = 0.156694 7.12901e-11 Final line search alpha, max atom move = 1 7.12901e-11 Iterations, force evaluations = 1220 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71744 | 0.71744 | 0.71744 | 0.0 | 81.82 Neigh | 0.033555 | 0.033555 | 0.033555 | 0.0 | 3.83 Comm | 0.029897 | 0.029897 | 0.029897 | 0.0 | 3.41 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.14 Other | | 0.09448 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509894 -390.37822 -390.37822 -8.1442205 10.748754 -8.6246276 -26.556788 -390.37822 0 1509900 -390.37822 -390.37822 -9.8630996 6.8066489 -51.002576 14.606628 -390.37822 0 1510000 -390.37823 -390.37823 -0.055965072 -0.58920947 0.68941954 -0.26810529 -390.37823 0 1510100 -390.37823 -390.37823 0.3097198 -0.22562907 0.22100989 0.93377859 -390.37823 0 1510200 -390.37823 -390.37823 0.033278121 0.025833543 0.04153161 0.032469211 -390.37823 0 1510300 -390.37823 -390.37823 0.011057001 0.014814144 0.0193269 -0.0009700409 -390.37823 0 1510381 -390.37823 -390.37823 -0.0039592888 0.0055603885 -0.02922802 0.011789765 -390.37823 0 Loop time of 0.346743 on 1 procs for 487 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378218217 -390.378230852 -390.378230852 Force two-norm initial, final = 0.0374353 4.88083e-05 Force max component initial, final = 0.0320453 3.52685e-05 Final line search alpha, max atom move = 1 3.52685e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28854 | 0.28854 | 0.28854 | 0.0 | 83.21 Neigh | 0.0075088 | 0.0075088 | 0.0075088 | 0.0 | 2.17 Comm | 0.0117 | 0.0117 | 0.0117 | 0.0 | 3.37 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.15 Other | | 0.0384 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510381 -390.37787 -390.37787 -90.52609 -148.83157 -11.541794 -111.2049 -390.37787 0 1510400 -390.37805 -390.37805 19.927695 -67.891121 145.6794 -18.005197 -390.37805 0 1510500 -390.3781 -390.3781 10.724833 7.4100763 15.207995 9.5564282 -390.3781 0 1510600 -390.37811 -390.37811 -1.1304324 0.47569006 -4.5274394 0.66045206 -390.37811 0 1510700 -390.37811 -390.37811 4.2106653 2.3442264 11.217919 -0.93014993 -390.37811 0 1510800 -390.37811 -390.37811 0.064484363 0.043650443 0.086062576 0.063740069 -390.37811 0 1510900 -390.37811 -390.37811 -0.06933091 -0.35338463 0.091191069 0.054200834 -390.37811 0 1511000 -390.37811 -390.37811 0.010155377 0.020931895 -0.014422509 0.023956744 -390.37811 0 1511100 -390.37811 -390.37811 0.0021416812 0.0070009226 -0.00015114998 -0.00042472899 -390.37811 0 1511200 -390.37811 -390.37811 0.00034161299 -0.0037510046 0.0052875098 -0.0005116662 -390.37811 0 1511300 -390.37811 -390.37811 0.0046351572 0.0066361717 0.0044056432 0.0028636566 -390.37811 0 1511387 -390.37811 -390.37811 0.0011933405 0.00027335577 0.0026089816 0.00069768414 -390.37811 0 Loop time of 0.706327 on 1 procs for 1006 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.377869968 -390.378110365 -390.378110365 Force two-norm initial, final = 0.228775 3.56567e-06 Force max component initial, final = 0.17959 3.14747e-06 Final line search alpha, max atom move = 1 3.14747e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58497 | 0.58497 | 0.58497 | 0.0 | 82.82 Neigh | 0.020263 | 0.020263 | 0.020263 | 0.0 | 2.87 Comm | 0.02388 | 0.02388 | 0.02388 | 0.0 | 3.38 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.14 Other | | 0.07602 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511387 -390.38144 -390.38144 -83.1716 -115.45848 -5.2659884 -128.79034 -390.38144 0 1511400 -390.3817 -390.3817 18.812811 8.6852991 39.109592 8.6435411 -390.3817 0 1511500 -390.38185 -390.38185 1.9933694 2.680274 0.93931981 2.3605143 -390.38185 0 1511600 -390.38187 -390.38187 -1.2962286 -1.653251 -0.59059947 -1.6448353 -390.38187 0 1511700 -390.38187 -390.38187 0.42877628 0.68887566 -0.095268699 0.69272187 -390.38187 0 1511800 -390.38187 -390.38187 -0.013735323 -0.074978859 0.062359223 -0.028586332 -390.38187 0 1511900 -390.38187 -390.38187 0.33864341 0.2317781 0.56446822 0.2196839 -390.38187 0 1512000 -390.38187 -390.38187 -0.37637528 -0.35756181 -0.15950325 -0.61206077 -390.38187 0 1512059 -390.38187 -390.38187 0.042365917 0.010603711 0.085792936 0.030701105 -390.38187 0 Loop time of 0.499564 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381439859 -390.381874391 -390.381874391 Force two-norm initial, final = 0.216197 0.000122276 Force max component initial, final = 0.155381 0.000103481 Final line search alpha, max atom move = 1 0.000103481 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40103 | 0.40103 | 0.40103 | 0.0 | 80.28 Neigh | 0.027568 | 0.027568 | 0.027568 | 0.0 | 5.52 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 3.53 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.15 Other | | 0.05248 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512059 -390.38808 -390.38808 -77.433036 -78.105214 -5.3647631 -148.82913 -390.38808 0 1512100 -390.3886 -390.3886 -11.121617 -11.616646 -9.1723915 -12.575815 -390.3886 0 1512200 -390.38863 -390.38863 -1.6694728 -6.0289715 2.789122 -1.7685688 -390.38863 0 1512300 -390.38865 -390.38865 -0.75682826 0.43570523 -1.9706805 -0.73550948 -390.38865 0 1512400 -390.38865 -390.38865 0.94816634 1.9040737 -0.80734764 1.7477729 -390.38865 0 1512500 -390.38865 -390.38865 -0.014462991 0.16417698 -0.36282024 0.15525429 -390.38865 0 1512600 -390.38865 -390.38865 -0.030112409 -0.028710755 -0.011796972 -0.049829501 -390.38865 0 1512700 -390.38865 -390.38865 -0.13145175 -0.15940756 -0.17601978 -0.058927903 -390.38865 0 1512800 -390.38865 -390.38865 -0.00017283119 0.00094055858 -0.00074995906 -0.00070909309 -390.38865 0 1512900 -390.38865 -390.38865 -9.9371553e-05 -0.0001923793 -5.2103418e-05 -5.3631945e-05 -390.38865 0 1513000 -390.38865 -390.38865 -0.00026211823 0.00031091838 -0.00083226373 -0.00026500933 -390.38865 0 1513100 -390.38865 -390.38865 -1.5578211e-05 -2.0155582e-05 -5.1938327e-06 -2.1385219e-05 -390.38865 0 1513170 -390.38865 -390.38865 8.0559016e-09 1.9791812e-08 8.0337431e-09 -3.6578506e-09 -390.38865 0 Loop time of 0.790632 on 1 procs for 1111 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.388081376 -390.388652375 -390.388652375 Force two-norm initial, final = 0.214074 8.80105e-10 Force max component initial, final = 0.179522 2.18455e-10 Final line search alpha, max atom move = 1 2.18455e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65268 | 0.65268 | 0.65268 | 0.0 | 82.55 Neigh | 0.025519 | 0.025519 | 0.025519 | 0.0 | 3.23 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 3.36 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.14 Other | | 0.08456 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513170 -390.3994 -390.3994 -129.41816 -175.24676 -19.541764 -193.46597 -390.3994 0 1513200 -390.40035 -390.40035 23.24831 57.775897 -11.65086 23.619893 -390.40035 0 1513300 -390.4004 -390.4004 -0.70980064 4.2367277 -6.7242424 0.35811275 -390.4004 0 1513400 -390.40041 -390.40041 -0.88319134 -1.2202286 -1.1922683 -0.23707721 -390.40041 0 1513500 -390.40041 -390.40041 -0.15161896 -0.33358593 0.22295868 -0.34422963 -390.40041 0 1513600 -390.40041 -390.40041 0.0051293843 0.0014764022 0.014146598 -0.00023484761 -390.40041 0 1513665 -390.40041 -390.40041 -0.042631743 -0.063632627 -0.033081338 -0.031181264 -390.40041 0 Loop time of 0.362489 on 1 procs for 495 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399404792 -390.400413379 -390.400413379 Force two-norm initial, final = 0.328493 9.89047e-05 Force max component initial, final = 0.233317 7.67336e-05 Final line search alpha, max atom move = 1 7.67336e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29458 | 0.29458 | 0.29458 | 0.0 | 81.27 Neigh | 0.016103 | 0.016103 | 0.016103 | 0.0 | 4.44 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.45 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.15 Other | | 0.03868 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513665 -390.41613 -390.41613 -102.9141 -109.23794 -8.9559681 -190.54838 -390.41613 0 1513700 -390.41726 -390.41726 -6.1017533 17.383825 -11.66899 -24.020096 -390.41726 0 1513800 -390.41734 -390.41734 -2.6598829 -7.5886852 -1.8742237 1.4832602 -390.41734 0 1513900 -390.41735 -390.41735 -0.72352496 -2.5816212 0.22589716 0.18514911 -390.41735 0 1514000 -390.41736 -390.41736 0.59422304 0.24454811 0.765457 0.77266401 -390.41736 0 1514100 -390.41736 -390.41736 0.208306 0.2339625 0.34775604 0.043199475 -390.41736 0 1514200 -390.41736 -390.41736 -0.066165021 -0.06488096 -0.0602404 -0.073373704 -390.41736 0 1514300 -390.41736 -390.41736 -0.012093964 -0.014627335 -0.011163883 -0.010490674 -390.41736 0 1514400 -390.41736 -390.41736 2.8384965e-06 0.00011220398 -2.8981515e-05 -7.4706972e-05 -390.41736 0 1514500 -390.41736 -390.41736 -3.0985503e-07 -1.0397452e-06 2.7549039e-07 -1.6531029e-07 -390.41736 0 1514600 -390.41736 -390.41736 5.6005714e-08 4.8394973e-08 9.030712e-08 2.9315048e-08 -390.41736 0 1514697 -390.41736 -390.41736 3.4096039e-09 3.8029271e-09 3.2893954e-09 3.1364892e-09 -390.41736 0 Loop time of 0.771698 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416132751 -390.417355915 -390.417355915 Force two-norm initial, final = 0.282153 7.91775e-12 Force max component initial, final = 0.229751 4.58461e-12 Final line search alpha, max atom move = 1 4.58461e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61798 | 0.61798 | 0.61798 | 0.0 | 80.08 Neigh | 0.044291 | 0.044291 | 0.044291 | 0.0 | 5.74 Comm | 0.027471 | 0.027471 | 0.027471 | 0.0 | 3.56 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.14 Other | | 0.08069 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514697 -390.43595 -390.43595 -72.035729 -54.45873 2.0085077 -163.65697 -390.43595 0 1514700 -390.43611 -390.43611 208.15044 360.64164 45.990598 217.81909 -390.43611 0 1514800 -390.43711 -390.43711 0.99033866 -3.7235616 3.3607549 3.3338227 -390.43711 0 1514900 -390.43712 -390.43712 -7.3190159 -5.186125 -8.2564003 -8.5145225 -390.43712 0 1515000 -390.43712 -390.43712 0.064540137 0.041802992 0.13098631 0.020831108 -390.43712 0 1515100 -390.43712 -390.43712 -0.10482726 -0.1320052 -0.069813504 -0.11266309 -390.43712 0 1515200 -390.43712 -390.43712 -0.47970585 -0.60255553 -0.20441901 -0.63214302 -390.43712 0 1515300 -390.43712 -390.43712 -0.33756542 -0.26351769 -0.70218087 -0.046997682 -390.43712 0 1515400 -390.43712 -390.43712 -3.357766e-05 0.002529956 -0.0012748379 -0.0013558511 -390.43712 0 1515411 -390.43712 -390.43712 -9.6481989e-05 -0.00076170866 0.00011265105 0.00035961164 -390.43712 0 Loop time of 0.484424 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435946499 -390.437124481 -390.437124481 Force two-norm initial, final = 0.228247 2.44838e-06 Force max component initial, final = 0.197285 9.18039e-07 Final line search alpha, max atom move = 1 9.18039e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38648 | 0.38648 | 0.38648 | 0.0 | 79.78 Neigh | 0.031399 | 0.031399 | 0.031399 | 0.0 | 6.48 Comm | 0.017033 | 0.017033 | 0.017033 | 0.0 | 3.52 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.14 Other | | 0.04872 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515411 -390.45654 -390.45654 -82.448191 -30.553493 10.08487 -226.87595 -390.45654 0 1515500 -390.45794 -390.45794 -5.2025364 -1.3396804 -9.8188919 -4.4490368 -390.45794 0 1515600 -390.45798 -390.45798 -16.233564 0.22170836 -21.429089 -27.493311 -390.45798 0 1515700 -390.45801 -390.45801 1.2644588 2.3929955 0.71653172 0.68384927 -390.45801 0 1515800 -390.45801 -390.45801 -0.58348534 -0.6990134 -0.4188281 -0.63261451 -390.45801 0 1515900 -390.45801 -390.45801 0.055837841 0.092191351 0.024428238 0.050893933 -390.45801 0 1516000 -390.45801 -390.45801 0.043691821 0.0032195189 0.089492299 0.038363646 -390.45801 0 1516063 -390.45801 -390.45801 -0.011163646 -0.0082491129 -0.024463339 -0.00077848599 -390.45801 0 Loop time of 0.524143 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4565397 -390.458009232 -390.458009232 Force two-norm initial, final = 0.29115 3.11959e-05 Force max component initial, final = 0.273433 2.94694e-05 Final line search alpha, max atom move = 1 2.94694e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38571 | 0.38571 | 0.38571 | 0.0 | 73.59 Neigh | 0.065598 | 0.065598 | 0.065598 | 0.0 | 12.52 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 3.83 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.14 Other | | 0.05191 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 182 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516063 -390.47835 -390.47835 -49.697233 16.721118 28.266047 -194.07886 -390.47835 0 1516100 -390.47919 -390.47919 1.1514643 -1.4153769 7.3075022 -2.4377322 -390.47919 0 1516200 -390.4793 -390.4793 8.5404237 10.983189 13.884744 0.75333795 -390.4793 0 1516300 -390.47931 -390.47931 0.59671635 0.41482047 1.2612617 0.11406688 -390.47931 0 1516400 -390.47931 -390.47931 0.44926992 0.89733602 0.25022668 0.20024706 -390.47931 0 1516500 -390.47931 -390.47931 -0.0048088545 -0.030218988 0.025543032 -0.0097506067 -390.47931 0 1516600 -390.47931 -390.47931 -0.01764759 0.02302325 -0.049861682 -0.02610434 -390.47931 0 1516700 -390.47931 -390.47931 -0.10514332 -0.090334233 -0.10791398 -0.11718176 -390.47931 0 1516800 -390.47931 -390.47931 -4.2536781e-05 -0.00012479066 -0.00018838513 0.00018556546 -390.47931 0 1516900 -390.47931 -390.47931 -0.00011983914 0.00036121224 0.00065695558 -0.0013776852 -390.47931 0 1517000 -390.47931 -390.47931 -2.5403969e-06 -5.1702848e-05 8.2455607e-06 3.5836096e-05 -390.47931 0 1517100 -390.47931 -390.47931 -2.8047977e-05 -5.4473105e-05 -1.0778924e-05 -1.8891902e-05 -390.47931 0 1517200 -390.47931 -390.47931 5.5299957e-09 1.3636121e-08 7.2499577e-08 -6.9545711e-08 -390.47931 0 1517300 -390.47931 -390.47931 -4.730809e-08 -5.5733594e-08 -2.4479486e-08 -6.1711191e-08 -390.47931 0 1517304 -390.47931 -390.47931 -2.341971e-09 -9.9064048e-09 -4.5446089e-09 7.4251008e-09 -390.47931 0 Loop time of 0.912138 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478345878 -390.479313844 -390.479313844 Force two-norm initial, final = 0.248172 2.2929e-11 Force max component initial, final = 0.233841 1.19323e-11 Final line search alpha, max atom move = 1 1.19323e-11 Iterations, force evaluations = 1241 2481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.744 | 0.744 | 0.744 | 0.0 | 81.57 Neigh | 0.035782 | 0.035782 | 0.035782 | 0.0 | 3.92 Comm | 0.031558 | 0.031558 | 0.031558 | 0.0 | 3.46 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.03 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.14 Other | | 0.09923 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517304 -390.49552 -390.49552 -22.517012 43.704724 44.021964 -155.27772 -390.49552 0 1517400 -390.49584 -390.49584 -1.1427002 -1.624197 0.74845951 -2.552363 -390.49584 0 1517500 -390.49585 -390.49585 -0.32868608 -0.063491046 -0.93863108 0.016063893 -390.49585 0 1517600 -390.49585 -390.49585 1.4632135 0.79148048 1.3378724 2.2602876 -390.49585 0 1517700 -390.49585 -390.49585 0.27438954 0.39757093 0.26652054 0.15907714 -390.49585 0 1517800 -390.49585 -390.49585 -0.05033381 -0.10911987 -0.025152854 -0.016728704 -390.49585 0 1517900 -390.49585 -390.49585 0.0013908815 0.0060338407 -0.013319233 0.011458036 -390.49585 0 1518000 -390.49585 -390.49585 -0.00055809575 0.0012794425 0.0033838039 -0.0063375337 -390.49585 0 1518100 -390.49585 -390.49585 -0.00037151734 -0.00065924927 -0.00015119158 -0.00030411119 -390.49585 0 1518195 -390.49585 -390.49585 0.00023572375 -7.3571175e-05 0.00036779032 0.0004129521 -390.49585 0 Loop time of 0.629628 on 1 procs for 891 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495521219 -390.495850319 -390.495850319 Force two-norm initial, final = 0.205906 8.85423e-07 Force max component initial, final = 0.187051 4.9758e-07 Final line search alpha, max atom move = 1 4.9758e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51941 | 0.51941 | 0.51941 | 0.0 | 82.50 Neigh | 0.019968 | 0.019968 | 0.019968 | 0.0 | 3.17 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 3.41 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.15 Other | | 0.06767 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518195 -390.50216 -390.50216 23.498475 63.546165 71.515727 -64.566467 -390.50216 0 1518200 -390.50218 -390.50218 -27.436669 -52.742041 -32.094956 2.5269907 -390.50218 0 1518300 -390.5022 -390.5022 0.60659648 0.090389125 0.9351778 0.79422251 -390.5022 0 1518400 -390.5022 -390.5022 0.066382005 0.013005859 0.042203005 0.14393715 -390.5022 0 1518500 -390.5022 -390.5022 -0.038338078 -0.068387669 -0.052837936 0.0062113702 -390.5022 0 1518600 -390.5022 -390.5022 0.00071753716 0.00074505442 -0.0012031966 0.0026107537 -390.5022 0 1518658 -390.5022 -390.5022 4.502866e-06 -0.0003569993 0.0005628964 -0.00019238851 -390.5022 0 Loop time of 0.332466 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502160193 -390.502196091 -390.502196091 Force two-norm initial, final = 0.139502 2.02974e-06 Force max component initial, final = 0.086144 6.77977e-07 Final line search alpha, max atom move = 1 6.77977e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27605 | 0.27605 | 0.27605 | 0.0 | 83.03 Neigh | 0.0081151 | 0.0081151 | 0.0081151 | 0.0 | 2.44 Comm | 0.011251 | 0.011251 | 0.011251 | 0.0 | 3.38 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.15 Other | | 0.03646 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518658 -390.49616 -390.49616 106.74095 91.088795 95.38281 133.75125 -390.49616 0 1518700 -390.49667 -390.49667 -19.776366 -18.038441 -13.884492 -27.406165 -390.49667 0 1518800 -390.4967 -390.4967 5.3252408 4.2450318 7.4620727 4.2686179 -390.4967 0 1518900 -390.49671 -390.49671 3.0650274 5.1971395 0.098658458 3.8992842 -390.49671 0 1519000 -390.49671 -390.49671 0.21611376 0.41378033 0.2984389 -0.063877943 -390.49671 0 1519100 -390.49671 -390.49671 0.048711268 0.07779615 0.061097711 0.0072399445 -390.49671 0 1519200 -390.49671 -390.49671 0.0018064547 0.01276086 -0.019686337 0.012344841 -390.49671 0 1519300 -390.49671 -390.49671 0.0029857117 0.0022427547 0.0037197067 0.0029946737 -390.49671 0 1519400 -390.49671 -390.49671 0.0060805861 0.0054994469 0.0056434148 0.0070988965 -390.49671 0 1519500 -390.49671 -390.49671 0.0014300288 -0.00030257458 0.0019517002 0.0026409607 -390.49671 0 1519577 -390.49671 -390.49671 -0.0053423544 -0.0050269714 -0.005234309 -0.0057657829 -390.49671 0 Loop time of 0.694594 on 1 procs for 919 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496164173 -390.496708032 -390.496708032 Force two-norm initial, final = 0.236565 1.24703e-05 Force max component initial, final = 0.161112 6.94581e-06 Final line search alpha, max atom move = 1 6.94581e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56128 | 0.56128 | 0.56128 | 0.0 | 80.81 Neigh | 0.03158 | 0.03158 | 0.03158 | 0.0 | 4.55 Comm | 0.025646 | 0.025646 | 0.025646 | 0.0 | 3.69 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.14 Other | | 0.07492 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519577 -390.47803 -390.47803 106.67036 32.972817 57.866897 229.17136 -390.47803 0 1519600 -390.47931 -390.47931 112.93036 119.35987 96.075836 123.35538 -390.47931 0 1519700 -390.4795 -390.4795 21.642518 24.638341 30.645178 9.6440363 -390.4795 0 1519800 -390.47951 -390.47951 -0.29047857 -1.149903 0.80467647 -0.52620921 -390.47951 0 1519900 -390.47951 -390.47951 0.084780939 0.15495328 0.11150383 -0.012114293 -390.47951 0 1520000 -390.47951 -390.47951 7.5681301e-05 0.24905127 0.16963156 -0.41845578 -390.47951 0 1520100 -390.47951 -390.47951 0.0059910889 -0.056544709 0.029681751 0.044836224 -390.47951 0 1520200 -390.47951 -390.47951 -0.0053040797 -0.0010321818 -0.0057990735 -0.0090809838 -390.47951 0 1520300 -390.47951 -390.47951 0.00075640303 -0.00010299428 -0.00017205149 0.0025442549 -390.47951 0 1520400 -390.47951 -390.47951 -0.00072161127 -0.00042056772 -0.00060798534 -0.0011362808 -390.47951 0 1520500 -390.47951 -390.47951 -0.00010178521 -0.0013721154 0.0022853988 -0.001218639 -390.47951 0 1520600 -390.47951 -390.47951 -2.551323e-05 -1.2213999e-05 -6.2161069e-05 -2.1646229e-06 -390.47951 0 1520700 -390.47951 -390.47951 -7.0528407e-05 -5.6548466e-05 -0.00012585489 -2.9181867e-05 -390.47951 0 1520800 -390.47951 -390.47951 -5.3448563e-05 -5.4247475e-05 -6.0854801e-05 -4.5243414e-05 -390.47951 0 1520900 -390.47951 -390.47951 -3.7221207e-05 -6.8407487e-05 1.1618255e-05 -5.4874387e-05 -390.47951 0 1520944 -390.47951 -390.47951 -2.4390066e-05 -2.708388e-05 -1.5293267e-05 -3.0793052e-05 -390.47951 0 Loop time of 0.957377 on 1 procs for 1367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478025672 -390.4795101 -390.4795101 Force two-norm initial, final = 0.309018 7.60869e-08 Force max component initial, final = 0.276098 3.7094e-08 Final line search alpha, max atom move = 1 3.7094e-08 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78694 | 0.78694 | 0.78694 | 0.0 | 82.20 Neigh | 0.032761 | 0.032761 | 0.032761 | 0.0 | 3.42 Comm | 0.033242 | 0.033242 | 0.033242 | 0.0 | 3.47 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.03 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.15 Other | | 0.1027 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520944 -390.45152 -390.45152 110.4117 32.659475 17.910772 280.66484 -390.45152 0 1521000 -390.4537 -390.4537 9.1287269 -5.7525731 11.26559 21.873164 -390.4537 0 1521100 -390.45378 -390.45378 11.60341 7.5284633 11.6941 15.587666 -390.45378 0 1521200 -390.45379 -390.45379 2.9190166 3.5672392 2.9387294 2.2510812 -390.45379 0 1521300 -390.45379 -390.45379 0.078296638 0.11390778 -0.097697335 0.21867947 -390.45379 0 1521400 -390.45379 -390.45379 0.082528085 0.15518535 0.067109232 0.025289669 -390.45379 0 1521500 -390.45379 -390.45379 0.0011180386 -0.017420766 0.011196323 0.0095785589 -390.45379 0 1521600 -390.45379 -390.45379 -0.011533207 -0.0066594281 -0.0018732262 -0.026066965 -390.45379 0 1521624 -390.45379 -390.45379 0.016114365 0.023066928 0.0038349006 0.021441265 -390.45379 0 Loop time of 0.520551 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451517227 -390.453793052 -390.453793052 Force two-norm initial, final = 0.370626 4.65217e-05 Force max component initial, final = 0.338217 2.78088e-05 Final line search alpha, max atom move = 1 2.78088e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40571 | 0.40571 | 0.40571 | 0.0 | 77.94 Neigh | 0.041018 | 0.041018 | 0.041018 | 0.0 | 7.88 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 3.65 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.15 Other | | 0.05393 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521624 -390.42084 -390.42084 150.21664 51.18237 29.312194 370.15536 -390.42084 0 1521700 -390.4239 -390.4239 40.18898 55.133109 23.156009 42.277822 -390.4239 0 1521800 -390.42403 -390.42403 -7.4595686 -9.9544982 -2.2721054 -10.152102 -390.42403 0 1521900 -390.42405 -390.42405 1.4115002 2.6466349 1.1905148 0.3973508 -390.42405 0 1522000 -390.42405 -390.42405 0.46997327 -0.34386395 0.41391249 1.3398713 -390.42405 0 1522100 -390.42405 -390.42405 -0.14875121 -0.37401576 -0.14967817 0.077440288 -390.42405 0 1522200 -390.42405 -390.42405 -0.093532718 0.031813919 -0.35725659 0.04484452 -390.42405 0 1522300 -390.42405 -390.42405 -0.010370174 -0.029474245 0.012255311 -0.013891587 -390.42405 0 1522400 -390.42405 -390.42405 -0.016317378 -0.0092503399 -0.030428153 -0.0092736407 -390.42405 0 1522500 -390.42405 -390.42405 -0.0021061771 -0.0017080215 -0.003343196 -0.0012673139 -390.42405 0 1522600 -390.42405 -390.42405 -0.00086081648 -0.0010676431 -0.0003457814 -0.0011690249 -390.42405 0 1522700 -390.42405 -390.42405 -0.00056364094 -0.00056721701 -0.00060281282 -0.00052089299 -390.42405 0 1522785 -390.42405 -390.42405 -0.00015890852 -0.00024246753 -9.7198761e-05 -0.00013705927 -390.42405 0 Loop time of 0.863287 on 1 procs for 1161 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420839954 -390.424046973 -390.424046973 Force two-norm initial, final = 0.482168 3.58061e-07 Force max component initial, final = 0.446169 2.92391e-07 Final line search alpha, max atom move = 1 2.92391e-07 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65536 | 0.65536 | 0.65536 | 0.0 | 75.91 Neigh | 0.087684 | 0.087684 | 0.087684 | 0.0 | 10.16 Comm | 0.03207 | 0.03207 | 0.03207 | 0.0 | 3.71 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.14 Other | | 0.08678 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 240 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522785 -390.39067 -390.39067 186.06362 79.872581 47.957984 430.3603 -390.39067 0 1522800 -390.39362 -390.39362 -188.04972 -139.13775 -325.50063 -99.510773 -390.39362 0 1522900 -390.39445 -390.39445 15.870797 21.380954 9.0183553 17.21308 -390.39445 0 1523000 -390.39454 -390.39454 -0.92928983 -1.4110018 -0.457228 -0.91963967 -390.39454 0 1523100 -390.39456 -390.39456 0.48412589 -0.061379552 0.62430173 0.88945549 -390.39456 0 1523200 -390.39456 -390.39456 0.97612187 1.2292816 -0.061542935 1.7606269 -390.39456 0 1523300 -390.39456 -390.39456 0.070428826 0.018688072 0.10827098 0.08432743 -390.39456 0 1523400 -390.39456 -390.39456 0.7410472 1.5711776 0.25409893 0.39786508 -390.39456 0 1523500 -390.39456 -390.39456 0.11712522 0.092639895 0.12392789 0.13480789 -390.39456 0 1523600 -390.39456 -390.39456 -0.0048425674 -0.010470136 0.00060212964 -0.0046596957 -390.39456 0 1523700 -390.39456 -390.39456 1.0640403e-05 9.2596207e-05 9.875477e-06 -7.0550475e-05 -390.39456 0 1523800 -390.39456 -390.39456 -7.1491157e-06 -2.0426028e-05 -1.309811e-05 1.207679e-05 -390.39456 0 1523900 -390.39456 -390.39456 -3.1170359e-07 -3.986052e-07 -2.5253499e-07 -2.8397058e-07 -390.39456 0 1523996 -390.39456 -390.39456 5.2514346e-09 5.1082451e-11 3.5448113e-09 1.215841e-08 -390.39456 0 Loop time of 0.889972 on 1 procs for 1211 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.390672263 -390.394560365 -390.394560365 Force two-norm initial, final = 0.560206 1.89027e-11 Force max component initial, final = 0.518901 1.46568e-11 Final line search alpha, max atom move = 1 1.46568e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69407 | 0.69407 | 0.69407 | 0.0 | 77.99 Neigh | 0.069911 | 0.069911 | 0.069911 | 0.0 | 7.86 Comm | 0.032667 | 0.032667 | 0.032667 | 0.0 | 3.67 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.14 Other | | 0.09185 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 203 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523996 -390.36525 -390.36525 202.4199 113.06858 60.088383 434.10274 -390.36525 0 1524000 -390.36553 -390.36553 80.452587 -252.35315 195.95898 297.75193 -390.36553 0 1524100 -390.36881 -390.36881 -11.951652 -1.3268717 -12.501356 -22.026727 -390.36881 0 1524200 -390.36889 -390.36889 2.3407708 -3.3878778 2.8954738 7.5147164 -390.36889 0 1524300 -390.36893 -390.36893 0.67327777 0.23158321 0.736845 1.0514051 -390.36893 0 1524400 -390.36893 -390.36893 -1.2423709 -1.9400507 -0.11389969 -1.6731625 -390.36893 0 1524500 -390.36893 -390.36893 0.2276807 0.36569089 -0.047572673 0.36492388 -390.36893 0 1524600 -390.36893 -390.36893 -0.028319735 -0.068204391 -0.038360626 0.021605812 -390.36893 0 1524700 -390.36893 -390.36893 0.0081990792 -0.16987379 0.15382875 0.040642274 -390.36893 0 1524800 -390.36893 -390.36893 0.069327597 0.032210757 0.059713095 0.11605894 -390.36893 0 1524900 -390.36893 -390.36893 0.000490043 -0.0027808948 0.0016274009 0.0026236229 -390.36893 0 1524940 -390.36893 -390.36893 -0.0017508075 -0.003772341 -0.0017146172 0.00023453564 -390.36893 0 Loop time of 0.731858 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.365253891 -390.368932703 -390.368932703 Force two-norm initial, final = 0.571829 5.23955e-06 Force max component initial, final = 0.523652 4.55259e-06 Final line search alpha, max atom move = 1 4.55259e-06 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54674 | 0.54674 | 0.54674 | 0.0 | 74.71 Neigh | 0.082867 | 0.082867 | 0.082867 | 0.0 | 11.32 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 3.78 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.13 Other | | 0.07342 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 226 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524940 -390.34568 -390.34568 179.20116 145.52738 44.269937 347.80617 -390.34568 0 1525000 -390.34811 -390.34811 34.635781 34.647371 26.596239 42.663733 -390.34811 0 1525100 -390.34818 -390.34818 -13.122391 -23.978808 -11.122111 -4.2662528 -390.34818 0 1525200 -390.34823 -390.34823 -1.3329692 -0.11344722 -1.5021473 -2.3833132 -390.34823 0 1525300 -390.34823 -390.34823 1.9429353 2.099565 1.8761699 1.853071 -390.34823 0 1525400 -390.34823 -390.34823 0.58064339 0.54443895 0.93866068 0.25883054 -390.34823 0 1525500 -390.34823 -390.34823 -0.036627591 0.087377373 -0.073031596 -0.12422855 -390.34823 0 1525600 -390.34823 -390.34823 -0.016458709 0.17199249 -0.085049394 -0.13631922 -390.34823 0 1525700 -390.34823 -390.34823 0.056698972 0.086623344 0.037704187 0.045769385 -390.34823 0 1525800 -390.34823 -390.34823 -0.064499761 -0.10680222 -0.12033062 0.033633563 -390.34823 0 1525900 -390.34823 -390.34823 0.00035878986 -0.00050981325 0.0017143983 -0.00012821542 -390.34823 0 1526000 -390.34823 -390.34823 7.642241e-07 -2.7735703e-05 0.0001133373 -8.3308925e-05 -390.34823 0 1526100 -390.34823 -390.34823 -2.1652012e-08 8.6980105e-08 -5.7904457e-08 -9.4031683e-08 -390.34823 0 1526200 -390.34823 -390.34823 -6.2438034e-08 -6.6338873e-08 -8.7251523e-08 -3.3723708e-08 -390.34823 0 1526226 -390.34823 -390.34823 3.6082819e-08 1.3710129e-08 5.8283338e-08 3.625499e-08 -390.34823 0 Loop time of 0.927419 on 1 procs for 1286 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345682773 -390.348229107 -390.348229107 Force two-norm initial, final = 0.483031 8.49151e-11 Force max component initial, final = 0.419732 7.03677e-11 Final line search alpha, max atom move = 1 7.03677e-11 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72227 | 0.72227 | 0.72227 | 0.0 | 77.88 Neigh | 0.07537 | 0.07537 | 0.07537 | 0.0 | 8.13 Comm | 0.034024 | 0.034024 | 0.034024 | 0.0 | 3.67 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.03 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.14 Other | | 0.0942 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 222 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526226 -390.35467 -390.35467 -73.653666 -44.179889 -44.528688 -132.25242 -390.35467 0 1526300 -390.35509 -390.35509 2.4879457 8.3775539 -5.5394491 4.6257322 -390.35509 0 1526400 -390.35511 -390.35511 -16.334376 -31.676237 -18.199858 0.87296661 -390.35511 0 1526500 -390.35511 -390.35511 0.48393374 0.41207593 0.78825173 0.25147357 -390.35511 0 1526600 -390.35511 -390.35511 0.040484116 0.030470501 0.0053819635 0.085599884 -390.35511 0 1526700 -390.35511 -390.35511 0.060046356 -0.015722125 0.17704563 0.018815562 -390.35511 0 1526800 -390.35511 -390.35511 -0.015478802 -0.072489899 -0.075427579 0.10148107 -390.35511 0 1526900 -390.35511 -390.35511 0.040522662 0.024718751 0.022221927 0.074627309 -390.35511 0 1526934 -390.35511 -390.35511 0.0041838743 0.0098056347 0.0030619042 -0.00031591589 -390.35511 0 Loop time of 0.506202 on 1 procs for 708 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354667496 -390.355112928 -390.355112928 Force two-norm initial, final = 0.187156 1.25508e-05 Force max component initial, final = 0.159655 1.18356e-05 Final line search alpha, max atom move = 1 1.18356e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39516 | 0.39516 | 0.39516 | 0.0 | 78.06 Neigh | 0.040401 | 0.040401 | 0.040401 | 0.0 | 7.98 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 3.62 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.14 Other | | 0.0515 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526934 -390.33667 -390.33667 71.877925 21.575853 -49.257512 243.31543 -390.33667 0 1527000 -390.33792 -390.33792 25.813183 17.77907 23.120397 36.540082 -390.33792 0 1527100 -390.33796 -390.33796 -4.0672862 -15.699678 2.1296082 1.3682113 -390.33796 0 1527200 -390.33797 -390.33797 -0.30696938 -0.32928593 -0.3145144 -0.27710781 -390.33797 0 1527300 -390.33797 -390.33797 -0.18285535 -0.38977866 -0.37743759 0.21865022 -390.33797 0 1527400 -390.33797 -390.33797 -1.1468775 -0.73910745 -1.0039698 -1.6975552 -390.33797 0 1527500 -390.33797 -390.33797 -0.029022988 -0.030048496 -0.0025670258 -0.054453442 -390.33797 0 1527530 -390.33797 -390.33797 0.00082666427 0.0025036371 0.0057306076 -0.0057542519 -390.33797 0 Loop time of 0.43728 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336666622 -390.337974179 -390.337974179 Force two-norm initial, final = 0.3216 1.04611e-05 Force max component initial, final = 0.293684 6.94459e-06 Final line search alpha, max atom move = 1 6.94459e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3309 | 0.3309 | 0.3309 | 0.0 | 75.67 Neigh | 0.046104 | 0.046104 | 0.046104 | 0.0 | 10.54 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 3.77 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.13 Other | | 0.04308 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 139 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527530 -390.32251 -390.32251 65.128888 29.677353 -44.483841 210.19315 -390.32251 0 1527600 -390.32338 -390.32338 -13.035707 -9.3993542 -13.697129 -16.010638 -390.32338 0 1527700 -390.32342 -390.32342 12.780797 32.777076 7.4518917 -1.8865776 -390.32342 0 1527800 -390.32342 -390.32342 0.96645643 0.52251452 1.2238218 1.153033 -390.32342 0 1527900 -390.32343 -390.32343 0.34762701 1.0213634 0.11705724 -0.0955396 -390.32343 0 1528000 -390.32343 -390.32343 0.55607979 0.60002248 0.67797613 0.39024075 -390.32343 0 1528100 -390.32343 -390.32343 -0.39269519 0.2494716 -1.1662055 -0.26135167 -390.32343 0 1528200 -390.32343 -390.32343 -0.048013203 -0.094771174 -0.055925199 0.0066567647 -390.32343 0 1528300 -390.32343 -390.32343 -0.20489725 -0.50788218 0.15995717 -0.26676674 -390.32343 0 1528400 -390.32343 -390.32343 -0.006805511 0.0083733297 -0.01532008 -0.013469783 -390.32343 0 1528500 -390.32343 -390.32343 0.0021240993 0.0036485047 0.0017436795 0.00098011357 -390.32343 0 1528600 -390.32343 -390.32343 0.00052109729 0.00058356606 0.00089389411 8.5831697e-05 -390.32343 0 1528700 -390.32343 -390.32343 1.8431614e-05 -2.8108174e-05 1.3944569e-05 6.9458445e-05 -390.32343 0 1528800 -390.32343 -390.32343 3.9125838e-07 8.1521708e-07 2.7905117e-07 7.9506887e-08 -390.32343 0 1528900 -390.32343 -390.32343 1.3169741e-08 1.9563212e-07 2.9167299e-08 -1.852902e-07 -390.32343 0 1528937 -390.32343 -390.32343 -8.5523569e-09 -8.6741851e-09 -1.3289852e-08 -3.6930336e-09 -390.32343 0 Loop time of 1.03694 on 1 procs for 1407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322510004 -390.323427632 -390.323427632 Force two-norm initial, final = 0.279099 3.29539e-11 Force max component initial, final = 0.253749 1.60477e-11 Final line search alpha, max atom move = 1 1.60477e-11 Iterations, force evaluations = 1407 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81458 | 0.81458 | 0.81458 | 0.0 | 78.56 Neigh | 0.07614 | 0.07614 | 0.07614 | 0.0 | 7.34 Comm | 0.037247 | 0.037247 | 0.037247 | 0.0 | 3.59 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.03 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.14 Other | | 0.1072 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 198 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528937 -390.31129 -390.31129 68.703912 61.452209 -37.865543 182.52507 -390.31129 0 1529000 -390.31191 -390.31191 -4.6873613 -3.2967285 -6.5509983 -4.2143571 -390.31191 0 1529100 -390.31193 -390.31193 4.0037521 6.3036952 2.9755217 2.7320394 -390.31193 0 1529200 -390.31193 -390.31193 5.996492 3.2218488 8.9697527 5.7978744 -390.31193 0 1529300 -390.31194 -390.31194 -1.3538891 -2.6841519 -0.6030129 -0.77450259 -390.31194 0 1529400 -390.31194 -390.31194 0.47924612 0.58614597 0.62427922 0.22731316 -390.31194 0 1529500 -390.31194 -390.31194 -0.14036045 -0.064051939 -0.22479553 -0.13223389 -390.31194 0 1529591 -390.31194 -390.31194 -0.017627936 -0.019545306 -0.019629327 -0.013709176 -390.31194 0 Loop time of 0.492734 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.311290461 -390.311939829 -390.311939829 Force two-norm initial, final = 0.250732 4.6362e-05 Force max component initial, final = 0.220379 2.37054e-05 Final line search alpha, max atom move = 1 2.37054e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38995 | 0.38995 | 0.38995 | 0.0 | 79.14 Neigh | 0.031998 | 0.031998 | 0.031998 | 0.0 | 6.49 Comm | 0.017749 | 0.017749 | 0.017749 | 0.0 | 3.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.14 Other | | 0.0522 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529591 -390.30361 -390.30361 76.257786 104.84007 -26.248512 150.1818 -390.30361 0 1529600 -390.30385 -390.30385 -269.80928 -236.52209 -376.54998 -196.35578 -390.30385 0 1529700 -390.30402 -390.30402 1.758816 5.8642597 -4.3140755 3.7262639 -390.30402 0 1529800 -390.30403 -390.30403 7.9003881 9.6271087 6.9339601 7.1400956 -390.30403 0 1529900 -390.30403 -390.30403 -0.71843794 0.049621688 -2.2059348 0.00099924053 -390.30403 0 1530000 -390.30403 -390.30403 0.0027982253 -0.0085285565 0.029145654 -0.012222422 -390.30403 0 1530100 -390.30403 -390.30403 -0.77589867 -0.19275481 -2.1347846 -0.0001565876 -390.30403 0 1530200 -390.30403 -390.30403 -0.020414107 -0.039229622 -0.02564423 0.0036315332 -390.30403 0 1530300 -390.30403 -390.30403 0.036793238 0.013783201 0.073345189 0.023251324 -390.30403 0 1530343 -390.30403 -390.30403 -0.00074712021 0.0059191799 -0.0074505907 -0.00070994988 -390.30403 0 Loop time of 0.534365 on 1 procs for 752 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303605122 -390.304032964 -390.304032964 Force two-norm initial, final = 0.232715 2.34609e-05 Force max component initial, final = 0.181351 8.99881e-06 Final line search alpha, max atom move = 1 8.99881e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43643 | 0.43643 | 0.43643 | 0.0 | 81.67 Neigh | 0.021005 | 0.021005 | 0.021005 | 0.0 | 3.93 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 3.43 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.15 Other | | 0.05762 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530343 -390.30016 -390.30016 84.762629 156.84299 -19.542343 116.98724 -390.30016 0 1530400 -390.3004 -390.3004 -4.4999295 0.51673577 -13.423008 -0.593516 -390.3004 0 1530500 -390.30041 -390.30041 0.71396661 1.1080701 0.01387677 1.0199529 -390.30041 0 1530600 -390.30042 -390.30042 0.75127167 0.60690539 1.1839019 0.46300777 -390.30042 0 1530700 -390.30042 -390.30042 0.14667837 0.058069088 -0.067605659 0.44957169 -390.30042 0 1530800 -390.30042 -390.30042 -0.17046338 -0.15778606 -0.19430161 -0.15930248 -390.30042 0 1530900 -390.30042 -390.30042 0.025278105 0.032871275 0.025930776 0.017032265 -390.30042 0 1531000 -390.30042 -390.30042 0.040176319 0.11526358 0.035140192 -0.02987481 -390.30042 0 1531049 -390.30042 -390.30042 -0.00074579162 7.3444351e-05 -0.00013524521 -0.002175574 -390.30042 0 Loop time of 0.528795 on 1 procs for 706 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.300163418 -390.30041763 -390.30041763 Force two-norm initial, final = 0.242396 5.58145e-06 Force max component initial, final = 0.189419 2.62759e-06 Final line search alpha, max atom move = 1 2.62759e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4234 | 0.4234 | 0.4234 | 0.0 | 80.07 Neigh | 0.02918 | 0.02918 | 0.02918 | 0.0 | 5.52 Comm | 0.018694 | 0.018694 | 0.018694 | 0.0 | 3.54 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.14 Other | | 0.05666 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531049 -390.29996 -390.29996 18.203085 33.976035 -15.111264 35.744483 -390.29996 0 1531100 -390.3 -390.3 -0.015814585 10.696308 -23.998989 13.255237 -390.3 0 1531200 -390.3 -390.3 0.37080295 0.0036538674 1.2080937 -0.099338715 -390.3 0 1531300 -390.3 -390.3 0.43175343 0.34879978 0.60251389 0.3439466 -390.3 0 1531400 -390.3 -390.3 0.09222668 0.10447656 0.099100998 0.073102479 -390.3 0 1531500 -390.3 -390.3 0.088309214 0.016310116 0.094348095 0.15426943 -390.3 0 1531600 -390.3 -390.3 0.00046140059 0.00051859851 -0.00038480445 0.0012504077 -390.3 0 1531700 -390.3 -390.3 -0.0003588158 -0.0025065034 0.0021008087 -0.00067075273 -390.3 0 1531800 -390.3 -390.3 9.6748463e-06 2.086465e-05 -3.9256113e-05 4.7416003e-05 -390.3 0 1531900 -390.3 -390.3 -1.1654465e-06 -2.354356e-06 -1.308367e-06 1.6638352e-07 -390.3 0 1532000 -390.3 -390.3 -6.6478459e-09 -1.2357262e-08 -6.4887564e-09 -1.0975192e-09 -390.3 0 1532049 -390.3 -390.3 2.4570249e-08 3.4924862e-08 -6.0882464e-09 4.4874132e-08 -390.3 0 Loop time of 0.657108 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.29996444 -390.300000284 -390.300000284 Force two-norm initial, final = 0.064672 6.99886e-11 Force max component initial, final = 0.0431742 5.4202e-11 Final line search alpha, max atom move = 1 5.4202e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54724 | 0.54724 | 0.54724 | 0.0 | 83.28 Neigh | 0.014464 | 0.014464 | 0.014464 | 0.0 | 2.20 Comm | 0.02238 | 0.02238 | 0.02238 | 0.0 | 3.41 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.15 Other | | 0.07181 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532049 -390.29959 -390.29959 -3.9114104 10.834267 -8.1948222 -14.373675 -390.29959 0 1532100 -390.29959 -390.29959 -0.77244389 0.51356161 -0.60263694 -2.2282563 -390.29959 0 1532200 -390.29959 -390.29959 -0.37359929 -0.42026733 -0.318508 -0.38202253 -390.29959 0 1532300 -390.29959 -390.29959 -0.057999798 -0.048883361 -0.086361586 -0.038754448 -390.29959 0 1532400 -390.29959 -390.29959 0.007001767 0.0075973738 0.0036457603 0.0097621669 -390.29959 0 1532500 -390.29959 -390.29959 0.002386887 0.0027064866 0.0025603839 0.0018937904 -390.29959 0 1532600 -390.29959 -390.29959 2.2115916e-05 0.00024097387 0.00010735493 -0.00028198105 -390.29959 0 1532700 -390.29959 -390.29959 8.8211748e-05 5.8514249e-05 0.00013996355 6.6157446e-05 -390.29959 0 1532800 -390.29959 -390.29959 -2.5051517e-06 3.8927257e-07 1.0254296e-05 -1.8159024e-05 -390.29959 0 1532900 -390.29959 -390.29959 3.2010895e-07 2.5268272e-07 4.7231475e-07 2.3532938e-07 -390.29959 0 1532902 -390.29959 -390.29959 4.9613482e-09 7.7764784e-08 -7.920129e-09 -5.496061e-08 -390.29959 0 Loop time of 0.603671 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299590055 -390.299592247 -390.299592247 Force two-norm initial, final = 0.0243349 1.23239e-10 Force max component initial, final = 0.0173621 9.39308e-11 Final line search alpha, max atom move = 1 9.39308e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51314 | 0.51314 | 0.51314 | 0.0 | 85.00 Neigh | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.25 Comm | 0.020213 | 0.020213 | 0.020213 | 0.0 | 3.35 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.15 Other | | 0.06778 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532902 -390.29975 -390.29975 -51.325008 -76.21893 -2.5101258 -75.245968 -390.29975 0 1533000 -390.29985 -390.29985 1.7162647 5.2889299 -4.5613833 4.4212476 -390.29985 0 1533100 -390.29986 -390.29986 -4.4991729 -5.4038121 -5.3793309 -2.7143758 -390.29986 0 1533200 -390.29986 -390.29986 0.061251667 5.9559912 -11.750413 5.9781772 -390.29986 0 1533300 -390.29986 -390.29986 -0.1637229 0.1121637 -0.73750285 0.13417046 -390.29986 0 1533400 -390.29986 -390.29986 0.073432695 0.16826828 0.015238389 0.036791418 -390.29986 0 1533500 -390.29986 -390.29986 0.059791316 0.10670678 0.13486307 -0.062195899 -390.29986 0 1533600 -390.29986 -390.29986 -0.011108643 0.015187252 -0.018907539 -0.029605642 -390.29986 0 1533700 -390.29986 -390.29986 0.0036738244 0.0069488287 -0.0004654094 0.004538054 -390.29986 0 1533800 -390.29986 -390.29986 -0.00052035162 -0.00015861462 -0.001488404 8.5963774e-05 -390.29986 0 1533900 -390.29986 -390.29986 2.1007313e-06 0.00013142054 -8.9956876e-05 -3.5161468e-05 -390.29986 0 1534000 -390.29986 -390.29986 2.7807183e-07 2.4018607e-06 -2.5696358e-06 1.0019906e-06 -390.29986 0 1534100 -390.29986 -390.29986 -1.0331381e-07 9.1931812e-08 -1.4840717e-07 -2.5346609e-07 -390.29986 0 1534193 -390.29986 -390.29986 -3.8039452e-09 -9.3250957e-09 2.1157873e-09 -4.2025273e-09 -390.29986 0 Loop time of 0.907923 on 1 procs for 1291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299747867 -390.299861625 -390.299861625 Force two-norm initial, final = 0.132809 1.34212e-11 Force max component initial, final = 0.092065 1.12635e-11 Final line search alpha, max atom move = 1 1.12635e-11 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75494 | 0.75494 | 0.75494 | 0.0 | 83.15 Neigh | 0.023235 | 0.023235 | 0.023235 | 0.0 | 2.56 Comm | 0.03047 | 0.03047 | 0.03047 | 0.0 | 3.36 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.14 Other | | 0.09774 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 63 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534193 -390.30408 -390.30408 -84.900477 -123.20438 2.9811246 -134.47818 -390.30408 0 1534200 -390.30412 -390.30412 36.275649 83.340627 -25.143279 50.629599 -390.30412 0 1534300 -390.30441 -390.30441 -1.6017078 -4.2255361 1.9538326 -2.53342 -390.30441 0 1534400 -390.30442 -390.30442 -1.3809284 -0.58825663 -2.9948484 -0.55968012 -390.30442 0 1534500 -390.30442 -390.30442 3.0064441 2.3900616 4.703533 1.9257378 -390.30442 0 1534600 -390.30443 -390.30443 1.5189313 1.4558797 1.9585068 1.1424073 -390.30443 0 1534700 -390.30443 -390.30443 0.17769809 0.44720198 -0.2263896 0.31228189 -390.30443 0 1534800 -390.30443 -390.30443 -0.057348913 0.058908913 -0.055732187 -0.17522346 -390.30443 0 1534900 -390.30443 -390.30443 -0.097403723 -0.05917012 -0.17821256 -0.054828494 -390.30443 0 1535000 -390.30443 -390.30443 0.0056044486 0.0073639302 0.0005702279 0.0088791876 -390.30443 0 1535100 -390.30443 -390.30443 0.0072642175 0.0008947027 0.00081478628 0.020083163 -390.30443 0 1535200 -390.30443 -390.30443 0.0067173324 0.009027071 0.010551047 0.00057387867 -390.30443 0 1535300 -390.30443 -390.30443 -0.0081922645 -0.0078289321 -0.020233266 0.003485404 -390.30443 0 1535400 -390.30443 -390.30443 -0.00091545491 -0.0010133085 -0.0006898322 -0.001043224 -390.30443 0 1535500 -390.30443 -390.30443 -8.5657518e-05 -5.0232197e-05 -8.236719e-05 -0.00012437317 -390.30443 0 1535600 -390.30443 -390.30443 -4.3738192e-06 6.769991e-06 3.8885583e-06 -2.3780007e-05 -390.30443 0 1535700 -390.30443 -390.30443 -8.4876573e-08 5.7721422e-06 -7.6760165e-06 1.6492446e-06 -390.30443 0 1535800 -390.30443 -390.30443 6.7133655e-09 7.5158415e-09 2.1011753e-09 1.052308e-08 -390.30443 0 Loop time of 1.12444 on 1 procs for 1607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304083967 -390.304425146 -390.304425146 Force two-norm initial, final = 0.226989 3.05705e-11 Force max component initial, final = 0.162421 1.27093e-11 Final line search alpha, max atom move = 1 1.27093e-11 Iterations, force evaluations = 1607 3214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95756 | 0.95756 | 0.95756 | 0.0 | 85.16 Neigh | 0.0043488 | 0.0043488 | 0.0043488 | 0.0 | 0.39 Comm | 0.036903 | 0.036903 | 0.036903 | 0.0 | 3.28 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.03 Modify | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 0.15 Other | | 0.1236 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535800 -390.31263 -390.31263 -77.465756 -75.419976 10.541626 -167.51892 -390.31263 0 1535900 -390.31313 -390.31313 4.3680348 10.626059 -2.1176547 4.5957003 -390.31313 0 1536000 -390.31314 -390.31314 5.9870986 4.023454 9.927788 4.0100539 -390.31314 0 1536100 -390.31315 -390.31315 0.43265761 0.11714889 1.0426468 0.13817714 -390.31315 0 1536200 -390.31315 -390.31315 0.056126501 0.050866621 0.074988019 0.042524862 -390.31315 0 1536300 -390.31315 -390.31315 0.07770808 0.024188283 0.022839694 0.18609626 -390.31315 0 1536400 -390.31315 -390.31315 0.10062298 0.23477931 0.026235698 0.040853931 -390.31315 0 1536500 -390.31315 -390.31315 -0.0004597445 -0.0053209648 -0.0030780534 0.0070197847 -390.31315 0 1536600 -390.31315 -390.31315 9.8646571e-05 1.753599e-05 -3.2437927e-06 0.00028164752 -390.31315 0 1536700 -390.31315 -390.31315 0.00050507123 0.00079258223 0.00049847674 0.00022415472 -390.31315 0 1536800 -390.31315 -390.31315 5.1380035e-05 2.412442e-05 6.6301414e-05 6.371427e-05 -390.31315 0 1536900 -390.31315 -390.31315 -3.8506771e-08 1.5259193e-06 -7.2698295e-07 -9.1445663e-07 -390.31315 0 1537000 -390.31315 -390.31315 -7.851218e-08 -4.348243e-08 -6.714303e-09 -1.8533981e-07 -390.31315 0 1537029 -390.31315 -390.31315 6.0951693e-09 -4.0242629e-09 2.9458991e-09 1.9363872e-08 -390.31315 0 Loop time of 0.828836 on 1 procs for 1229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312627956 -390.313151024 -390.313151024 Force two-norm initial, final = 0.233497 2.71045e-11 Force max component initial, final = 0.202301 2.33849e-11 Final line search alpha, max atom move = 1 2.33849e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70218 | 0.70218 | 0.70218 | 0.0 | 84.72 Neigh | 0.0082932 | 0.0082932 | 0.0082932 | 0.0 | 1.00 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 3.29 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.03 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.15 Other | | 0.08961 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537029 -390.32472 -390.32472 -63.389653 -33.653599 19.507477 -176.02284 -390.32472 0 1537100 -390.32541 -390.32541 3.7578623 10.960778 -1.931868 2.2446774 -390.32541 0 1537200 -390.32543 -390.32543 -2.9748385 -4.0158743 -2.5632218 -2.3454194 -390.32543 0 1537300 -390.32545 -390.32545 -3.825128 9.9007494 -18.072262 -3.3038714 -390.32545 0 1537400 -390.32545 -390.32545 -1.4857818 -1.5907123 -3.4401193 0.57348607 -390.32545 0 1537500 -390.32545 -390.32545 -0.084825957 0.086523712 -0.14612129 -0.19488029 -390.32545 0 1537600 -390.32545 -390.32545 0.12710839 0.13329745 0.13200128 0.11602644 -390.32545 0 1537700 -390.32545 -390.32545 0.029581742 0.030110636 0.014717761 0.04391683 -390.32545 0 1537756 -390.32545 -390.32545 0.035340754 0.10058626 0.032833026 -0.027397025 -390.32545 0 Loop time of 0.506801 on 1 procs for 727 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324722549 -390.325449899 -390.325449899 Force two-norm initial, final = 0.232092 0.000132739 Force max component initial, final = 0.212542 0.000121437 Final line search alpha, max atom move = 1 0.000121437 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.425 | 0.425 | 0.425 | 0.0 | 83.86 Neigh | 0.0095372 | 0.0095372 | 0.0095372 | 0.0 | 1.88 Comm | 0.016604 | 0.016604 | 0.016604 | 0.0 | 3.28 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.15 Other | | 0.05474 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537756 -390.33995 -390.33995 -51.461207 1.1057839 28.60217 -184.09157 -390.33995 0 1537800 -390.3408 -390.3408 12.655364 18.18143 9.1159898 10.668673 -390.3408 0 1537900 -390.34085 -390.34085 -0.019026555 -6.8467181 5.9324842 0.85715423 -390.34085 0 1538000 -390.34086 -390.34086 2.351036 1.8177172 3.1556164 2.0797744 -390.34086 0 1538100 -390.34086 -390.34086 -0.10798019 -0.026087039 0.096116282 -0.39396982 -390.34086 0 1538200 -390.34086 -390.34086 0.11400392 0.093711041 0.16071066 0.087590061 -390.34086 0 1538300 -390.34086 -390.34086 -0.038347535 -0.023110897 -0.037851916 -0.054079793 -390.34086 0 1538400 -390.34086 -390.34086 -0.003533698 -0.0022220928 -0.007131407 -0.0012475941 -390.34086 0 1538415 -390.34086 -390.34086 0.0035617692 0.00084541007 0.0080770294 0.001762868 -390.34086 0 Loop time of 0.471731 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339953204 -390.340861555 -390.340861555 Force two-norm initial, final = 0.242414 1.36284e-05 Force max component initial, final = 0.222251 9.7492e-06 Final line search alpha, max atom move = 1 9.7492e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39078 | 0.39078 | 0.39078 | 0.0 | 82.84 Neigh | 0.013695 | 0.013695 | 0.013695 | 0.0 | 2.90 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 3.36 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.14 Other | | 0.05059 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538415 -390.35817 -390.35817 -69.457217 -25.87059 24.599862 -207.10092 -390.35817 0 1538500 -390.3595 -390.3595 9.504368 36.048512 1.328422 -8.8638298 -390.3595 0 1538600 -390.35955 -390.35955 -9.6596279 -2.3047057 -16.500184 -10.173994 -390.35955 0 1538700 -390.35955 -390.35955 -0.13145212 -2.6968476 0.29121315 2.0112781 -390.35955 0 1538800 -390.35955 -390.35955 -0.33609949 -0.38383645 -0.2285232 -0.39593881 -390.35955 0 1538900 -390.35955 -390.35955 0.0358024 0.0014014513 -0.019184507 0.12519026 -390.35955 0 1539000 -390.35955 -390.35955 0.10187375 0.055976183 0.15973359 0.089911477 -390.35955 0 1539100 -390.35955 -390.35955 -0.044758138 -0.23772124 0.1637155 -0.060268671 -390.35955 0 1539200 -390.35955 -390.35955 -0.00067708475 0.00018061797 -0.0013097464 -0.00090212579 -390.35955 0 1539300 -390.35955 -390.35955 -0.0005281674 0.0001535812 -0.00090189509 -0.0008361883 -390.35955 0 1539400 -390.35955 -390.35955 -6.9501114e-05 -0.00022599869 4.916744e-05 -3.1672095e-05 -390.35955 0 1539500 -390.35955 -390.35955 3.3444402e-08 3.6553368e-06 -8.0308878e-07 -2.7519148e-06 -390.35955 0 1539561 -390.35955 -390.35955 -3.549501e-09 -5.1111728e-08 -2.4075125e-07 2.8121448e-07 -390.35955 0 Loop time of 0.825051 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358172903 -390.359552633 -390.359552633 Force two-norm initial, final = 0.274558 4.54154e-10 Force max component initial, final = 0.249993 3.39477e-10 Final line search alpha, max atom move = 1 3.39477e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67026 | 0.67026 | 0.67026 | 0.0 | 81.24 Neigh | 0.03717 | 0.03717 | 0.03717 | 0.0 | 4.51 Comm | 0.029046 | 0.029046 | 0.029046 | 0.0 | 3.52 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.15 Other | | 0.08715 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539561 -390.38199 -390.38199 -125.36875 -87.67172 -33.578823 -254.8557 -390.38199 0 1539600 -390.38385 -390.38385 8.569129 -1.0851908 8.9478095 17.844768 -390.38385 0 1539700 -390.38393 -390.38393 -6.5547945 -17.010342 -5.1008788 2.4468369 -390.38393 0 1539800 -390.38395 -390.38395 1.9954737 0.64663681 2.3294048 3.0103795 -390.38395 0 1539900 -390.38395 -390.38395 -0.7649112 1.0735952 -1.665006 -1.7033228 -390.38395 0 1540000 -390.38396 -390.38396 0.070519336 0.041587942 0.071962013 0.098008053 -390.38396 0 1540100 -390.38396 -390.38396 -0.7380741 -1.5861436 0.19158522 -0.81966388 -390.38396 0 1540200 -390.38396 -390.38396 -0.057079502 -0.03621955 -0.049057125 -0.085961831 -390.38396 0 1540300 -390.38396 -390.38396 -0.0068418228 -0.016045776 0.00092081421 -0.0054005062 -390.38396 0 1540400 -390.38396 -390.38396 -0.013819147 -0.014709262 -0.014042795 -0.012705385 -390.38396 0 1540500 -390.38396 -390.38396 -0.002003019 -0.0016043272 -0.00364067 -0.00076405967 -390.38396 0 1540600 -390.38396 -390.38396 -0.00068842503 -0.00017692989 -0.0017463225 -0.00014202273 -390.38396 0 1540651 -390.38396 -390.38396 -0.00075682362 -0.00083541534 -0.00085325624 -0.00058179929 -390.38396 0 Loop time of 0.787543 on 1 procs for 1090 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381990046 -390.383956039 -390.383956039 Force two-norm initial, final = 0.352045 1.87266e-06 Force max component initial, final = 0.307566 1.0294e-06 Final line search alpha, max atom move = 1 1.0294e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61797 | 0.61797 | 0.61797 | 0.0 | 78.47 Neigh | 0.0605 | 0.0605 | 0.0605 | 0.0 | 7.68 Comm | 0.028277 | 0.028277 | 0.028277 | 0.0 | 3.59 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.14 Other | | 0.07953 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540651 -390.40978 -390.40978 -216.83774 -120.66573 -58.703033 -471.14446 -390.40978 0 1540700 -390.41341 -390.41341 -51.41975 -37.17729 -34.847046 -82.234913 -390.41341 0 1540800 -390.41376 -390.41376 -5.5490917 -14.518631 -3.4594798 1.3308351 -390.41376 0 1540900 -390.41383 -390.41383 -12.876844 -19.231462 -6.7823746 -12.616695 -390.41383 0 1541000 -390.41383 -390.41383 -1.032892 -2.4519843 0.14468744 -0.79137904 -390.41383 0 1541100 -390.41383 -390.41383 -0.04604554 -0.18395018 -0.048833094 0.094646654 -390.41383 0 1541200 -390.41383 -390.41383 -0.0081334332 -0.029690747 -0.013179693 0.01847014 -390.41383 0 1541300 -390.41383 -390.41383 -0.012753762 -0.022080579 -0.010726321 -0.0054543843 -390.41383 0 1541310 -390.41383 -390.41383 -0.027559053 -0.041221614 -0.013549933 -0.027905611 -390.41383 0 Loop time of 0.539236 on 1 procs for 659 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409784134 -390.413832531 -390.413832531 Force two-norm initial, final = 0.610344 6.74265e-05 Force max component initial, final = 0.568462 4.97097e-05 Final line search alpha, max atom move = 1 4.97097e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40271 | 0.40271 | 0.40271 | 0.0 | 74.68 Neigh | 0.062529 | 0.062529 | 0.062529 | 0.0 | 11.60 Comm | 0.020087 | 0.020087 | 0.020087 | 0.0 | 3.73 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.14 Other | | 0.05301 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541310 -390.44572 -390.44572 -225.39716 -97.905188 -50.985828 -527.30046 -390.44572 0 1541400 -390.44965 -390.44965 -4.6579485 -4.2584544 -3.0354152 -6.6799761 -390.44965 0 1541500 -390.44983 -390.44983 0.17376355 0.13094629 0.70319412 -0.31284976 -390.44983 0 1541600 -390.44983 -390.44983 0.71447675 0.3487259 1.4052405 0.38946387 -390.44983 0 1541700 -390.44983 -390.44983 -0.39559691 -0.31642426 -0.39169546 -0.478671 -390.44983 0 1541800 -390.44983 -390.44983 0.12648144 0.36194718 -0.24593832 0.26343544 -390.44983 0 1541900 -390.44983 -390.44983 -0.0063017114 0.012145044 0.014306558 -0.045356736 -390.44983 0 1542000 -390.44983 -390.44983 -0.0048461662 -0.0059251751 -0.0023214197 -0.0062919037 -390.44983 0 1542100 -390.44983 -390.44983 0.033427988 0.02985535 0.056361458 0.014067155 -390.44983 0 1542200 -390.44983 -390.44983 -0.001285584 0.0042321374 -0.0030159914 -0.0050728981 -390.44983 0 1542300 -390.44983 -390.44983 -0.00098376501 -0.00055169288 -0.0015106758 -0.00088892636 -390.44983 0 1542400 -390.44983 -390.44983 0.00016967022 0.0029565196 -0.001906254 -0.0005412549 -390.44983 0 Loop time of 0.79664 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445720755 -390.449830896 -390.449830896 Force two-norm initial, final = 0.668354 4.37213e-06 Force max component initial, final = 0.635894 3.56335e-06 Final line search alpha, max atom move = 1 3.56335e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63823 | 0.63823 | 0.63823 | 0.0 | 80.12 Neigh | 0.047174 | 0.047174 | 0.047174 | 0.0 | 5.92 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 3.47 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.15 Other | | 0.08225 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542400 -390.48296 -390.48296 -217.6 -82.38476 -38.587865 -531.82737 -390.48296 0 1542500 -390.48671 -390.48671 -3.4584044 -3.8407307 -4.3283658 -2.2061168 -390.48671 0 1542600 -390.48674 -390.48674 0.92607892 4.4154849 0.53140927 -2.1686575 -390.48674 0 1542700 -390.48674 -390.48674 0.46035206 0.47347874 0.40999051 0.49758691 -390.48674 0 1542800 -390.48674 -390.48674 0.47935681 0.77888051 0.42102542 0.23816449 -390.48674 0 1542900 -390.48674 -390.48674 -0.014701314 -0.0029783965 -0.089464702 0.048339156 -390.48674 0 1543000 -390.48674 -390.48674 -0.013623624 0.0013858404 -0.03747388 -0.0047828321 -390.48674 0 1543100 -390.48674 -390.48674 -0.0024712251 -0.0011322325 -0.0066565002 0.00037505759 -390.48674 0 1543169 -390.48674 -390.48674 0.00036789107 0.0014688866 0.001467951 -0.0018331644 -390.48674 0 Loop time of 0.573901 on 1 procs for 769 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482958485 -390.48674346 -390.48674346 Force two-norm initial, final = 0.668517 3.91272e-06 Force max component initial, final = 0.641063 2.21055e-06 Final line search alpha, max atom move = 1 2.21055e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45531 | 0.45531 | 0.45531 | 0.0 | 79.34 Neigh | 0.0395 | 0.0395 | 0.0395 | 0.0 | 6.88 Comm | 0.020143 | 0.020143 | 0.020143 | 0.0 | 3.51 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.13 Other | | 0.05806 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543169 -390.51555 -390.51555 -173.38656 -61.687303 -20.478205 -437.99416 -390.51555 0 1543200 -390.51788 -390.51788 16.468937 78.651134 2.6468646 -31.891188 -390.51788 0 1543300 -390.5181 -390.5181 -2.897636 -2.4047302 -4.821525 -1.4666528 -390.5181 0 1543400 -390.5181 -390.5181 1.6158307 3.05733 -0.96900305 2.7591652 -390.5181 0 1543500 -390.51811 -390.51811 0.86426311 0.95795021 0.70935605 0.92548307 -390.51811 0 1543600 -390.51811 -390.51811 0.012085512 0.12431342 -0.13433862 0.046281743 -390.51811 0 1543700 -390.51811 -390.51811 0.049171079 0.055034392 0.056968129 0.035510716 -390.51811 0 1543800 -390.51811 -390.51811 -0.00031536157 -0.00013201723 1.929231e-05 -0.00083335978 -390.51811 0 1543900 -390.51811 -390.51811 0.00049079549 -0.00073893981 -9.371904e-05 0.0023050453 -390.51811 0 1544000 -390.51811 -390.51811 2.4469745e-05 -0.00012131228 0.00033248799 -0.00013776647 -390.51811 0 1544100 -390.51811 -390.51811 2.0715825e-07 -2.7088629e-07 5.420586e-07 3.5030242e-07 -390.51811 0 1544200 -390.51811 -390.51811 4.7572581e-08 1.8902145e-07 -2.3094238e-07 1.8463867e-07 -390.51811 0 1544300 -390.51811 -390.51811 1.8382062e-08 3.9438512e-08 -6.1339946e-09 2.1841668e-08 -390.51811 0 1544321 -390.51811 -390.51811 -5.0802763e-08 -5.4742264e-08 -4.5627111e-08 -5.2038915e-08 -390.51811 0 Loop time of 0.821939 on 1 procs for 1152 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515548448 -390.518105474 -390.518105474 Force two-norm initial, final = 0.548238 1.07536e-10 Force max component initial, final = 0.527772 6.59325e-11 Final line search alpha, max atom move = 1 6.59325e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6709 | 0.6709 | 0.6709 | 0.0 | 81.62 Neigh | 0.037299 | 0.037299 | 0.037299 | 0.0 | 4.54 Comm | 0.027827 | 0.027827 | 0.027827 | 0.0 | 3.39 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.14 Other | | 0.08451 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544321 -390.53665 -390.53665 -113.51987 -46.7225 -2.079985 -291.75713 -390.53665 0 1544400 -390.53763 -390.53763 2.5338325 -0.29507438 4.7905435 3.1060285 -390.53763 0 1544500 -390.53766 -390.53766 -1.0641446 -1.3274595 0.34856823 -2.2135426 -390.53766 0 1544600 -390.53767 -390.53767 -0.32197917 -0.57365543 -1.0648963 0.67261425 -390.53767 0 1544700 -390.53767 -390.53767 0.020119576 0.01423578 0.055335041 -0.0092120933 -390.53767 0 1544800 -390.53767 -390.53767 0.029299878 0.036737862 0.023677037 0.027484735 -390.53767 0 1544900 -390.53767 -390.53767 -0.0052927066 -0.00077474843 0.0022080177 -0.017311389 -390.53767 0 1545000 -390.53767 -390.53767 -0.00218929 -0.002781597 -0.0018793177 -0.0019069552 -390.53767 0 1545100 -390.53767 -390.53767 -3.2748867e-07 -4.5938103e-07 -3.1425202e-07 -2.0883296e-07 -390.53767 0 1545200 -390.53767 -390.53767 4.2282016e-08 -2.5631777e-07 2.9474008e-07 8.8423733e-08 -390.53767 0 1545300 -390.53767 -390.53767 1.1452576e-08 2.5824699e-08 2.5199515e-09 6.013078e-09 -390.53767 0 1545376 -390.53767 -390.53767 -2.460072e-09 -2.978407e-09 -2.600576e-09 -1.8012329e-09 -390.53767 0 Loop time of 0.779433 on 1 procs for 1055 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.536652287 -390.537666624 -390.537666624 Force two-norm initial, final = 0.36547 5.36076e-12 Force max component initial, final = 0.351451 3.58684e-12 Final line search alpha, max atom move = 1 3.58684e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63078 | 0.63078 | 0.63078 | 0.0 | 80.93 Neigh | 0.039827 | 0.039827 | 0.039827 | 0.0 | 5.11 Comm | 0.027005 | 0.027005 | 0.027005 | 0.0 | 3.46 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.14 Other | | 0.08054 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545376 -390.54195 -390.54195 -99.261994 -87.629871 -74.87983 -135.27628 -390.54195 0 1545400 -390.54211 -390.54211 -13.64355 -18.641859 -8.5077519 -13.78104 -390.54211 0 1545500 -390.54215 -390.54215 0.35684805 -0.024570197 0.17266071 0.92245364 -390.54215 0 1545600 -390.54215 -390.54215 -0.16256804 -0.097688607 0.0050094556 -0.39502496 -390.54215 0 1545700 -390.54215 -390.54215 -0.024285534 -0.03075085 -0.0058982418 -0.036207509 -390.54215 0 1545800 -390.54215 -390.54215 -0.026276494 0.0090945703 -0.10478383 0.016859783 -390.54215 0 1545900 -390.54215 -390.54215 0.0021733573 0.0049335803 -0.016345268 0.017931759 -390.54215 0 1546000 -390.54215 -390.54215 -0.00032479925 -0.00039625654 -0.0002343559 -0.00034378533 -390.54215 0 1546068 -390.54215 -390.54215 -0.0007403182 -0.00087219681 -0.00084291969 -0.00050583809 -390.54215 0 Loop time of 0.518503 on 1 procs for 692 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.541952735 -390.5421465 -390.5421465 Force two-norm initial, final = 0.216763 1.83375e-06 Force max component initial, final = 0.162925 1.05034e-06 Final line search alpha, max atom move = 1 1.05034e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41962 | 0.41962 | 0.41962 | 0.0 | 80.93 Neigh | 0.026484 | 0.026484 | 0.026484 | 0.0 | 5.11 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 3.40 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.15 Other | | 0.05383 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546068 -390.53251 -390.53251 -31.269129 -79.880021 -63.387517 49.46015 -390.53251 0 1546100 -390.53258 -390.53258 -1.3744262 -1.6877066 -0.75318141 -1.6823905 -390.53258 0 1546200 -390.53259 -390.53259 -1.262703 -1.3533607 -2.5090001 0.074251702 -390.53259 0 1546300 -390.53259 -390.53259 0.084638253 0.080425015 0.10314718 0.07034256 -390.53259 0 1546400 -390.53259 -390.53259 0.0064238013 0.008828313 0.0086391054 0.0018039857 -390.53259 0 1546500 -390.53259 -390.53259 0.009817503 0.013186465 0.014487623 0.0017784218 -390.53259 0 1546600 -390.53259 -390.53259 -0.0014057371 -0.006028838 0.0019607993 -0.00014917268 -390.53259 0 1546700 -390.53259 -390.53259 -0.00034667508 -0.00037359276 -0.00042521911 -0.00024121337 -390.53259 0 1546800 -390.53259 -390.53259 0.00012841639 0.00011312145 0.00032551766 -5.3389949e-05 -390.53259 0 1546899 -390.53259 -390.53259 9.961674e-05 0.00011471483 0.00011513077 6.9004614e-05 -390.53259 0 Loop time of 0.603149 on 1 procs for 831 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532512897 -390.532586912 -390.532586912 Force two-norm initial, final = 0.138961 2.34515e-07 Force max component initial, final = 0.0961942 1.38649e-07 Final line search alpha, max atom move = 1 1.38649e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50301 | 0.50301 | 0.50301 | 0.0 | 83.40 Neigh | 0.014134 | 0.014134 | 0.014134 | 0.0 | 2.34 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 3.33 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.14 Other | | 0.06493 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546899 -390.51046 -390.51046 56.305007 -43.222192 -26.371147 238.50836 -390.51046 0 1546900 -390.51052 -390.51052 -116.72707 -163.59312 -140.34756 -46.240533 -390.51052 0 1547000 -390.51133 -390.51133 2.022141 3.3792415 3.6096586 -0.92247714 -390.51133 0 1547100 -390.51135 -390.51135 -0.37450748 -0.52454239 -0.33740178 -0.26157828 -390.51135 0 1547200 -390.51135 -390.51135 -1.0431259 1.543801 -2.7781936 -1.8949851 -390.51135 0 1547300 -390.51135 -390.51135 -0.25157941 -0.40664805 -0.15429478 -0.1937954 -390.51135 0 1547400 -390.51135 -390.51135 -0.2821087 -0.29109294 -0.46436933 -0.090863826 -390.51135 0 1547500 -390.51135 -390.51135 0.0052192991 0.038180883 0.023976094 -0.04649908 -390.51135 0 1547542 -390.51135 -390.51135 -0.031254519 -0.015118944 -0.021915394 -0.05672922 -390.51135 0 Loop time of 0.481791 on 1 procs for 643 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510464761 -390.511350062 -390.511350062 Force two-norm initial, final = 0.306405 8.28227e-05 Force max component initial, final = 0.287215 6.82994e-05 Final line search alpha, max atom move = 1 6.82994e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37589 | 0.37589 | 0.37589 | 0.0 | 78.02 Neigh | 0.040089 | 0.040089 | 0.040089 | 0.0 | 8.32 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 3.57 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.13 Other | | 0.04784 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547542 -390.48125 -390.48125 114.86425 -2.5383847 -6.7002801 353.8314 -390.48125 0 1547600 -390.48293 -390.48293 7.6032033 6.2223279 9.9986843 6.5885978 -390.48293 0 1547700 -390.483 -390.483 -7.63165 -7.7873286 -8.4675086 -6.6401127 -390.483 0 1547800 -390.48301 -390.48301 1.4519068 0.92539534 1.1353085 2.2950166 -390.48301 0 1547900 -390.48301 -390.48301 0.3866701 0.45041634 0.4326025 0.27699147 -390.48301 0 1548000 -390.48301 -390.48301 0.29834079 0.27589875 -0.40222622 1.0213498 -390.48301 0 1548100 -390.48301 -390.48301 0.33011518 0.17536942 0.46413969 0.35083643 -390.48301 0 1548200 -390.48301 -390.48301 -0.011026511 -0.005009895 -0.036340275 0.008270638 -390.48301 0 1548300 -390.48301 -390.48301 0.079922025 0.073802574 0.11741995 0.048543554 -390.48301 0 1548381 -390.48301 -390.48301 -0.0070698551 -0.0069542043 -0.020543437 0.0062880766 -390.48301 0 Loop time of 0.641724 on 1 procs for 839 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481249881 -390.483012892 -390.483012892 Force two-norm initial, final = 0.444264 3.04158e-05 Force max component initial, final = 0.426141 2.47488e-05 Final line search alpha, max atom move = 1 2.47488e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51168 | 0.51168 | 0.51168 | 0.0 | 79.73 Neigh | 0.039693 | 0.039693 | 0.039693 | 0.0 | 6.19 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 3.51 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.15 Other | | 0.06664 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14490 ave 14490 max 14490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14490 Ave neighs/atom = 124.914 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548381 -390.45028 -390.45028 132.9539 32.706369 -4.0988552 370.25419 -390.45028 0 1548400 -390.45216 -390.45216 -78.876651 -101.56787 -152.75279 17.690714 -390.45216 0 1548500 -390.45253 -390.45253 -12.57203 -12.433236 -10.920481 -14.362374 -390.45253 0 1548600 -390.45254 -390.45254 0.030802676 -1.3313465 1.7483308 -0.32457622 -390.45254 0 1548700 -390.45254 -390.45254 4.6286544 8.138627 3.8753957 1.8719406 -390.45254 0 1548800 -390.45254 -390.45254 0.038134912 0.041608916 -0.0056754675 0.078471287 -390.45254 0 1548900 -390.45254 -390.45254 -0.063551358 -0.040150448 -0.0570378 -0.093465827 -390.45254 0 1548942 -390.45254 -390.45254 -0.018976655 -0.0011915971 0.0073568987 -0.063095266 -390.45254 0 Loop time of 0.440864 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45028223 -390.452542089 -390.452542089 Force two-norm initial, final = 0.468307 8.62422e-05 Force max component initial, final = 0.446003 7.59856e-05 Final line search alpha, max atom move = 1 7.59856e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34141 | 0.34141 | 0.34141 | 0.0 | 77.44 Neigh | 0.038174 | 0.038174 | 0.038174 | 0.0 | 8.66 Comm | 0.015908 | 0.015908 | 0.015908 | 0.0 | 3.61 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.14 Other | | 0.04465 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 97 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548942 -390.42166 -390.42166 158.40701 83.210256 6.3816989 385.62908 -390.42166 0 1549000 -390.42394 -390.42394 -42.539821 -22.061033 -36.210071 -69.348359 -390.42394 0 1549100 -390.42406 -390.42406 -31.513293 -23.166284 -36.709002 -34.664592 -390.42406 0 1549200 -390.42409 -390.42409 -1.2029348 -1.2167677 -1.2603603 -1.1316763 -390.42409 0 1549300 -390.42409 -390.42409 2.5718061 4.342494 -0.57043205 3.9433564 -390.42409 0 1549400 -390.42409 -390.42409 0.50484107 0.54296023 0.78366429 0.1878987 -390.42409 0 1549500 -390.42409 -390.42409 0.10333621 0.10441718 0.14235284 0.063238625 -390.42409 0 1549600 -390.42409 -390.42409 -0.051382055 -0.058183547 -0.068687663 -0.027274957 -390.42409 0 1549687 -390.42409 -390.42409 0.0027014297 -0.0067754854 0.016436134 -0.0015563598 -390.42409 0 Loop time of 0.57727 on 1 procs for 745 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421656804 -390.424087615 -390.424087615 Force two-norm initial, final = 0.496615 3.05011e-05 Force max component initial, final = 0.464639 1.98131e-05 Final line search alpha, max atom move = 1 1.98131e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43054 | 0.43054 | 0.43054 | 0.0 | 74.58 Neigh | 0.068824 | 0.068824 | 0.068824 | 0.0 | 11.92 Comm | 0.022394 | 0.022394 | 0.022394 | 0.0 | 3.88 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.13 Other | | 0.05465 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 183 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549687 -390.39863 -390.39863 172.12995 144.83647 12.482635 359.07075 -390.39863 0 1549700 -390.4002 -390.4002 -94.361463 -45.360816 -163.36347 -74.360106 -390.4002 0 1549800 -390.40075 -390.40075 11.453335 2.9677129 12.485927 18.906364 -390.40075 0 1549900 -390.4008 -390.4008 9.5601451 6.06006 10.260659 12.359716 -390.4008 0 1550000 -390.4008 -390.4008 5.7910923 5.1575075 7.1635431 5.0522263 -390.4008 0 1550100 -390.4008 -390.4008 0.32120843 0.32819556 0.33299125 0.30243848 -390.4008 0 1550200 -390.4008 -390.4008 -0.23160406 -0.50421449 -0.36791039 0.17731269 -390.4008 0 1550300 -390.4008 -390.4008 0.088331677 -0.016048511 0.14920294 0.1318406 -390.4008 0 1550400 -390.4008 -390.4008 -0.050025802 -0.054088017 -0.10363665 0.0076472569 -390.4008 0 1550432 -390.4008 -390.4008 -0.10467208 -0.074528092 -0.11233311 -0.12715503 -390.4008 0 Loop time of 0.588189 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398630595 -390.400804671 -390.400804671 Force two-norm initial, final = 0.48479 0.00022849 Force max component initial, final = 0.432767 0.000153231 Final line search alpha, max atom move = 1 0.000153231 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44399 | 0.44399 | 0.44399 | 0.0 | 75.48 Neigh | 0.063873 | 0.063873 | 0.063873 | 0.0 | 10.86 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 3.67 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.14 Other | | 0.05782 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550432 -390.38294 -390.38294 153.37531 140.90627 7.3492888 311.87036 -390.38294 0 1550500 -390.38445 -390.38445 -21.564162 -15.603934 -10.353284 -38.735267 -390.38445 0 1550600 -390.38452 -390.38452 1.8267177 -0.292481 5.9128739 -0.14023981 -390.38452 0 1550700 -390.38453 -390.38453 -2.5346014 -2.1950154 -3.0793619 -2.3294271 -390.38453 0 1550800 -390.38453 -390.38453 0.10414827 0.15863452 0.17946648 -0.025656203 -390.38453 0 1550900 -390.38453 -390.38453 -1.1277054 -0.24140475 -4.1421651 1.0004538 -390.38453 0 1551000 -390.38453 -390.38453 -0.0022321032 -0.0070608712 -0.0033380312 0.0037025928 -390.38453 0 1551100 -390.38453 -390.38453 -0.0087241251 -0.0022317931 -0.016622357 -0.0073182249 -390.38453 0 1551200 -390.38453 -390.38453 -0.00039148731 -0.00044780993 -0.00042129878 -0.00030535324 -390.38453 0 1551249 -390.38453 -390.38453 0.00021673922 0.00019929531 0.00025292806 0.00019799428 -390.38453 0 Loop time of 0.613913 on 1 procs for 817 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38293513 -390.384526291 -390.384526291 Force two-norm initial, final = 0.427043 4.7391e-07 Force max component initial, final = 0.375999 3.05077e-07 Final line search alpha, max atom move = 1 3.05077e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48602 | 0.48602 | 0.48602 | 0.0 | 79.17 Neigh | 0.042843 | 0.042843 | 0.042843 | 0.0 | 6.98 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 3.50 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.14 Other | | 0.06257 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551249 -390.37168 -390.37168 117.70121 94.053434 -4.2868177 263.33703 -390.37168 0 1551300 -390.37264 -390.37264 54.420395 69.236394 -1.3570884 95.38188 -390.37264 0 1551400 -390.37278 -390.37278 1.5402104 -1.1188875 5.9649434 -0.22542475 -390.37278 0 1551500 -390.37281 -390.37281 3.9454503 4.7325398 5.5552211 1.54859 -390.37281 0 1551600 -390.37281 -390.37281 -0.22821439 -0.25834072 -0.26500658 -0.16129587 -390.37281 0 1551700 -390.37281 -390.37281 -0.037478341 -0.056516798 0.049400543 -0.10531877 -390.37281 0 1551800 -390.37281 -390.37281 -0.17277652 -0.17929741 -0.21569936 -0.12333278 -390.37281 0 1551900 -390.37281 -390.37281 0.013032785 0.029861524 -0.00188535 0.011122181 -390.37281 0 1552000 -390.37281 -390.37281 0.002359536 0.0020935963 0.004113334 0.00087167776 -390.37281 0 1552100 -390.37281 -390.37281 -9.6971003e-05 -8.4864805e-05 -0.00014116552 -6.4882681e-05 -390.37281 0 1552200 -390.37281 -390.37281 1.3249687e-07 2.1790897e-06 -2.9325722e-06 1.1509731e-06 -390.37281 0 1552300 -390.37281 -390.37281 2.0992963e-08 3.7065276e-08 2.6303836e-09 2.328323e-08 -390.37281 0 1552400 -390.37281 -390.37281 -1.1012617e-08 -3.7368666e-09 -2.4747984e-09 -2.6826186e-08 -390.37281 0 1552462 -390.37281 -390.37281 -1.7063546e-08 2.7067302e-09 -8.9159721e-09 -4.4981398e-08 -390.37281 0 Loop time of 0.913036 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37167667 -390.372811869 -390.372811869 Force two-norm initial, final = 0.347706 5.58945e-11 Force max component initial, final = 0.317574 5.42416e-11 Final line search alpha, max atom move = 1 5.42416e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73271 | 0.73271 | 0.73271 | 0.0 | 80.25 Neigh | 0.052649 | 0.052649 | 0.052649 | 0.0 | 5.77 Comm | 0.031467 | 0.031467 | 0.031467 | 0.0 | 3.45 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.15 Other | | 0.09466 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552462 -390.3652 -390.3652 121.37865 141.25341 -2.9231813 225.80573 -390.3652 0 1552500 -390.3658 -390.3658 -21.748638 -13.143358 -16.218886 -35.883672 -390.3658 0 1552600 -390.366 -390.366 0.54402776 -12.940173 31.957036 -17.38478 -390.366 0 1552700 -390.36603 -390.36603 -5.6201863 -6.2328896 -4.8430942 -5.784575 -390.36603 0 1552800 -390.36603 -390.36603 0.30106827 0.81239235 -1.1064225 1.1972349 -390.36603 0 1552900 -390.36603 -390.36603 0.09737375 0.037110274 0.11448434 0.14052664 -390.36603 0 1553000 -390.36603 -390.36603 0.015153879 -0.0028925507 0.01485247 0.033501718 -390.36603 0 1553100 -390.36603 -390.36603 0.046332758 0.058419464 0.023200265 0.057378543 -390.36603 0 1553200 -390.36603 -390.36603 0.020627179 0.034031184 0.0057579565 0.022092397 -390.36603 0 1553300 -390.36603 -390.36603 0.0064301916 0.0032368039 0.015850369 0.00020340146 -390.36603 0 1553400 -390.36603 -390.36603 0.00059598608 0.00037801382 0.0012315575 0.00017838694 -390.36603 0 1553404 -390.36603 -390.36603 0.00013200086 0.00022765439 5.9853265e-05 0.00010849492 -390.36603 0 Loop time of 0.701006 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.365204108 -390.366030295 -390.366030295 Force two-norm initial, final = 0.327429 4.06281e-07 Force max component initial, final = 0.272391 2.74674e-07 Final line search alpha, max atom move = 1 2.74674e-07 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55481 | 0.55481 | 0.55481 | 0.0 | 79.15 Neigh | 0.049549 | 0.049549 | 0.049549 | 0.0 | 7.07 Comm | 0.024486 | 0.024486 | 0.024486 | 0.0 | 3.49 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.03 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.13 Other | | 0.07102 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553404 -390.36417 -390.36417 107.16397 124.5475 5.7697534 191.17465 -390.36417 0 1553500 -390.36453 -390.36453 17.614138 13.5359 27.70863 11.597884 -390.36453 0 1553600 -390.36455 -390.36455 4.8059525 5.2388606 3.8084018 5.3705951 -390.36455 0 1553700 -390.36456 -390.36456 -4.8820051 -5.3932896 -3.3820808 -5.870645 -390.36456 0 1553800 -390.36456 -390.36456 -0.75850161 -0.73053806 -0.75657974 -0.78838703 -390.36456 0 1553900 -390.36456 -390.36456 1.4256812 0.75875351 2.7984 0.71989022 -390.36456 0 1554000 -390.36456 -390.36456 -0.041734248 -0.091148123 0.06461364 -0.09866826 -390.36456 0 1554100 -390.36456 -390.36456 0.051140846 0.15386016 -0.083888737 0.083451114 -390.36456 0 1554191 -390.36456 -390.36456 -0.0071531045 0.016989655 -0.03261865 -0.0058303191 -390.36456 0 Loop time of 0.597852 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.364167239 -390.364561954 -390.364561954 Force two-norm initial, final = 0.278623 4.75007e-05 Force max component initial, final = 0.230679 3.93696e-05 Final line search alpha, max atom move = 1 3.93696e-05 Iterations, force evaluations = 787 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45889 | 0.45889 | 0.45889 | 0.0 | 76.76 Neigh | 0.056829 | 0.056829 | 0.056829 | 0.0 | 9.51 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 3.68 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.05926 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554191 -390.36378 -390.36378 1.1511508 3.7392436 -12.078453 11.792662 -390.36378 0 1554200 -390.36378 -390.36378 -0.16431819 0.32352882 -1.8386418 1.0221584 -390.36378 0 1554300 -390.36378 -390.36378 -0.082275293 -0.12311375 -0.10912335 -0.014588785 -390.36378 0 1554400 -390.36378 -390.36378 0.13076098 0.094031557 0.24021194 0.058039442 -390.36378 0 1554500 -390.36378 -390.36378 0.0033405597 0.0040280008 0.0026689508 0.0033247275 -390.36378 0 1554600 -390.36378 -390.36378 0.0013744065 0.001845651 0.0069651835 -0.0046876149 -390.36378 0 1554700 -390.36378 -390.36378 0.0014503081 0.0031815897 0.00047789681 0.0006914379 -390.36378 0 1554798 -390.36378 -390.36378 1.0277056e-05 -1.8184675e-06 1.9497784e-05 1.3151852e-05 -390.36378 0 Loop time of 0.43691 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363778067 -390.363782344 -390.363782344 Force two-norm initial, final = 0.022314 7.63962e-08 Force max component initial, final = 0.0145772 2.35317e-08 Final line search alpha, max atom move = 1 2.35317e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37119 | 0.37119 | 0.37119 | 0.0 | 84.96 Neigh | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.41 Comm | 0.01442 | 0.01442 | 0.01442 | 0.0 | 3.30 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.14 Other | | 0.04876 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554798 -390.3624 -390.3624 -9.1027295 11.464828 -8.4963006 -30.276716 -390.3624 0 1554800 -390.3624 -390.3624 -3.7248361 -2.0982795 -7.1084187 -1.9678102 -390.3624 0 1554900 -390.36243 -390.36243 0.16880279 -1.8010966 4.7038782 -2.3963732 -390.36243 0 1555000 -390.36243 -390.36243 0.52670624 0.66923719 0.31939448 0.59148705 -390.36243 0 1555100 -390.36243 -390.36243 -0.081807889 -0.025251923 -0.14811331 -0.072058439 -390.36243 0 1555160 -390.36243 -390.36243 -0.045958678 0.028618017 -0.22013915 0.053645101 -390.36243 0 Loop time of 0.237719 on 1 procs for 362 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362402064 -390.36242957 -390.36242957 Force two-norm initial, final = 0.0420527 0.000297488 Force max component initial, final = 0.0365404 0.000265676 Final line search alpha, max atom move = 1 0.000265676 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19624 | 0.19624 | 0.19624 | 0.0 | 82.55 Neigh | 0.0084062 | 0.0084062 | 0.0084062 | 0.0 | 3.54 Comm | 0.0080738 | 0.0080738 | 0.0080738 | 0.0 | 3.40 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.16 Other | | 0.02456 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555160 -390.36272 -390.36272 -94.070353 -157.56134 -10.103286 -114.54644 -390.36272 0 1555200 -390.36296 -390.36296 -11.244964 4.1893066 -40.923511 2.999311 -390.36296 0 1555300 -390.36298 -390.36298 -4.864483 -0.11773659 -14.811478 0.33576542 -390.36298 0 1555400 -390.36299 -390.36299 -4.8058643 -9.1579517 3.7455319 -9.0051732 -390.36299 0 1555500 -390.36299 -390.36299 1.0419479 0.70300522 1.8297136 0.59312499 -390.36299 0 1555600 -390.36299 -390.36299 1.3599341 2.0756356 0.2796088 1.7245579 -390.36299 0 1555700 -390.36299 -390.36299 0.093344809 0.45378459 0.012170215 -0.18592038 -390.36299 0 1555800 -390.36299 -390.36299 -0.26813773 -0.23499818 -0.69374922 0.1243342 -390.36299 0 1555900 -390.36299 -390.36299 -0.027508738 -0.021173589 -0.082765991 0.021413365 -390.36299 0 1556000 -390.36299 -390.36299 -0.00060713982 -0.00020047456 -0.00077018642 -0.00085075847 -390.36299 0 1556100 -390.36299 -390.36299 -0.00027663101 -0.00015476172 -0.00037990881 -0.0002952225 -390.36299 0 1556200 -390.36299 -390.36299 -0.000111657 -0.00014345605 -0.00016223398 -2.9280963e-05 -390.36299 0 1556231 -390.36299 -390.36299 0.00011129159 0.00010781906 0.00015001287 7.6042843e-05 -390.36299 0 Loop time of 0.751652 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362723407 -390.362991596 -390.362991596 Force two-norm initial, final = 0.239725 2.60741e-07 Force max component initial, final = 0.190153 1.81005e-07 Final line search alpha, max atom move = 1 1.81005e-07 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62129 | 0.62129 | 0.62129 | 0.0 | 82.66 Neigh | 0.023136 | 0.023136 | 0.023136 | 0.0 | 3.08 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 3.39 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.03 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.15 Other | | 0.08042 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556231 -390.36704 -390.36704 -86.070169 -111.02958 -3.7048223 -143.47611 -390.36704 0 1556300 -390.36746 -390.36746 -6.5000795 -11.277944 0.93447781 -9.1567726 -390.36746 0 1556400 -390.36747 -390.36747 1.8305865 0.28186769 2.8573229 2.352569 -390.36747 0 1556500 -390.36748 -390.36748 -0.93344898 -0.64675119 -1.540625 -0.61297072 -390.36748 0 1556600 -390.36748 -390.36748 0.45105275 0.39808126 0.63578536 0.31929164 -390.36748 0 1556700 -390.36748 -390.36748 -0.10669743 0.026132366 -0.44662137 0.10039671 -390.36748 0 1556800 -390.36748 -390.36748 -0.0024570533 0.0089927276 -0.0086923788 -0.0076715085 -390.36748 0 1556900 -390.36748 -390.36748 0.0040373469 0.0045377142 0.0049325139 0.0026418126 -390.36748 0 1557000 -390.36748 -390.36748 -0.00063749124 -0.00090345872 -0.00061178364 -0.00039723136 -390.36748 0 1557100 -390.36748 -390.36748 1.3003612e-05 7.0649211e-05 -5.8826534e-05 2.718816e-05 -390.36748 0 1557200 -390.36748 -390.36748 1.366727e-07 -7.8157585e-06 5.3167762e-06 2.9090004e-06 -390.36748 0 1557300 -390.36748 -390.36748 1.8053881e-08 1.9846249e-08 2.2192817e-08 1.2122577e-08 -390.36748 0 1557363 -390.36748 -390.36748 -6.9594832e-09 -3.0733807e-09 -1.2742038e-08 -5.0630305e-09 -390.36748 0 Loop time of 0.797028 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.367036792 -390.367476507 -390.367476507 Force two-norm initial, final = 0.227148 2.10749e-11 Force max component initial, final = 0.173128 1.53725e-11 Final line search alpha, max atom move = 1 1.53725e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66031 | 0.66031 | 0.66031 | 0.0 | 82.85 Neigh | 0.023067 | 0.023067 | 0.023067 | 0.0 | 2.89 Comm | 0.027006 | 0.027006 | 0.027006 | 0.0 | 3.39 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.15 Other | | 0.08527 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557363 -390.37442 -390.37442 -77.149151 -71.393317 0.46694562 -160.52108 -390.37442 0 1557400 -390.37496 -390.37496 35.514155 68.893273 14.543018 23.106173 -390.37496 0 1557500 -390.37504 -390.37504 -0.40719179 -3.5444001 4.9708925 -2.6480678 -390.37504 0 1557600 -390.37506 -390.37506 -2.2722065 -1.1590477 -4.0661879 -1.5913838 -390.37506 0 1557700 -390.37506 -390.37506 0.55018174 0.32282334 0.60560287 0.722119 -390.37506 0 1557800 -390.37506 -390.37506 -0.39154192 -0.41514471 -0.25021942 -0.50926162 -390.37506 0 1557900 -390.37506 -390.37506 0.021000915 0.01394794 -0.015780084 0.064834889 -390.37506 0 1558000 -390.37506 -390.37506 0.020985718 0.043442328 0.027396562 -0.0078817352 -390.37506 0 1558100 -390.37506 -390.37506 0.0011147234 -0.0035955909 0.003356268 0.0035834932 -390.37506 0 1558200 -390.37506 -390.37506 0.00053580461 -0.0014341857 0.0012971594 0.0017444402 -390.37506 0 1558300 -390.37506 -390.37506 0.00049971513 0.00046609327 0.00048090708 0.00055214505 -390.37506 0 1558400 -390.37506 -390.37506 0.00013718875 0.00027555086 0.00013830851 -2.2931356e-06 -390.37506 0 1558500 -390.37506 -390.37506 -0.0001287264 1.3460538e-05 -0.00036718198 -3.2457747e-05 -390.37506 0 1558600 -390.37506 -390.37506 -2.9818695e-05 -3.5554138e-05 -2.9720456e-05 -2.4181491e-05 -390.37506 0 1558700 -390.37506 -390.37506 -1.2203552e-06 1.4344866e-06 -3.8811218e-06 -1.2144304e-06 -390.37506 0 1558800 -390.37506 -390.37506 5.3556753e-08 -1.1173416e-08 4.1516368e-07 -2.4332e-07 -390.37506 0 1558859 -390.37506 -390.37506 -1.9685395e-09 4.3764428e-09 2.3826141e-11 -1.0305888e-08 -390.37506 0 Loop time of 1.09194 on 1 procs for 1496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374416692 -390.37505975 -390.37505975 Force two-norm initial, final = 0.223972 1.86917e-11 Force max component initial, final = 0.193671 1.24343e-11 Final line search alpha, max atom move = 1 1.24343e-11 Iterations, force evaluations = 1496 2992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9003 | 0.9003 | 0.9003 | 0.0 | 82.45 Neigh | 0.034249 | 0.034249 | 0.034249 | 0.0 | 3.14 Comm | 0.037294 | 0.037294 | 0.037294 | 0.0 | 3.42 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.03 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.14 Other | | 0.1182 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558859 -390.3856 -390.3856 -120.02138 -151.51422 -9.5110187 -199.03889 -390.3856 0 1558900 -390.38659 -390.38659 -16.571536 -25.717553 -11.966812 -12.030243 -390.38659 0 1559000 -390.38668 -390.38668 -0.65261216 0.16670472 -4.278664 2.1541228 -390.38668 0 1559100 -390.38669 -390.38669 0.52423085 1.4361647 0.038205254 0.098322632 -390.38669 0 1559200 -390.38669 -390.38669 0.0099759691 0.09011534 -0.032003808 -0.028183624 -390.38669 0 1559300 -390.38669 -390.38669 -0.066442384 -0.13995972 -0.031341982 -0.028025451 -390.38669 0 1559400 -390.38669 -390.38669 -0.0099400479 0.016403851 -0.015543656 -0.030680339 -390.38669 0 1559456 -390.38669 -390.38669 -0.0015721669 -0.0014564702 0.0082122654 -0.011472296 -390.38669 0 Loop time of 0.425032 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.385600479 -390.386690476 -390.386690476 Force two-norm initial, final = 0.31577 5.45047e-05 Force max component initial, final = 0.240096 1.69642e-05 Final line search alpha, max atom move = 1 1.69642e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33362 | 0.33362 | 0.33362 | 0.0 | 78.49 Neigh | 0.032459 | 0.032459 | 0.032459 | 0.0 | 7.64 Comm | 0.01565 | 0.01565 | 0.01565 | 0.0 | 3.68 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.13 Other | | 0.04264 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559456 -390.40284 -390.40284 -106.20878 -113.18631 -2.3473104 -203.09273 -390.40284 0 1559500 -390.40397 -390.40397 -40.413965 -65.898725 -28.146485 -27.196685 -390.40397 0 1559600 -390.40401 -390.40401 5.9014208 3.1806723 7.7393268 6.7842635 -390.40401 0 1559700 -390.40401 -390.40401 0.20842991 0.30747308 0.035991042 0.2818256 -390.40401 0 1559800 -390.40402 -390.40402 0.17825629 -0.16296661 0.40646105 0.29127442 -390.40402 0 1559900 -390.40402 -390.40402 -0.045939804 -0.00183239 -0.063762926 -0.072224097 -390.40402 0 1559968 -390.40402 -390.40402 0.018946074 0.019956125 0.020199382 0.016682715 -390.40402 0 Loop time of 0.401457 on 1 procs for 512 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4028443 -390.404016749 -390.404016749 Force two-norm initial, final = 0.298076 4.27242e-05 Force max component initial, final = 0.24492 2.43521e-05 Final line search alpha, max atom move = 1 2.43521e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30938 | 0.30938 | 0.30938 | 0.0 | 77.06 Neigh | 0.03609 | 0.03609 | 0.03609 | 0.0 | 8.99 Comm | 0.01463 | 0.01463 | 0.01463 | 0.0 | 3.64 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.14 Other | | 0.04072 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559968 -390.42365 -390.42365 -70.221285 -50.676393 13.724716 -173.71218 -390.42365 0 1560000 -390.42476 -390.42476 3.180379 -6.8371842 8.5129602 7.865361 -390.42476 0 1560100 -390.42483 -390.42483 -4.3043066 -1.2538724 -4.9293377 -6.7297098 -390.42483 0 1560200 -390.42485 -390.42485 1.5569974 5.1681011 1.8471374 -2.3442462 -390.42485 0 1560300 -390.42485 -390.42485 -1.4224031 -1.356262 -2.7478804 -0.163067 -390.42485 0 1560400 -390.42485 -390.42485 0.13037371 0.2887815 0.16392478 -0.061585159 -390.42485 0 1560500 -390.42485 -390.42485 -0.01077428 0.0087018913 -0.013891559 -0.027133172 -390.42485 0 1560600 -390.42485 -390.42485 0.01579075 0.012785576 0.01167427 0.022912403 -390.42485 0 1560700 -390.42485 -390.42485 0.0012422404 -0.015208127 0.0083447079 0.01059014 -390.42485 0 1560800 -390.42485 -390.42485 0.00061594164 0.00042501383 0.0005524207 0.00087039039 -390.42485 0 1560900 -390.42485 -390.42485 0.00030634496 0.00013335608 0.00028127604 0.00050440277 -390.42485 0 1561000 -390.42485 -390.42485 2.1282674e-05 1.7193294e-05 3.3783143e-05 1.2871585e-05 -390.42485 0 1561089 -390.42485 -390.42485 -1.8098101e-06 -2.1417022e-06 -1.5804974e-06 -1.7072306e-06 -390.42485 0 Loop time of 0.821392 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423651677 -390.424854996 -390.424854996 Force two-norm initial, final = 0.240194 3.81434e-09 Force max component initial, final = 0.209449 2.58187e-09 Final line search alpha, max atom move = 1 2.58187e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65788 | 0.65788 | 0.65788 | 0.0 | 80.09 Neigh | 0.047016 | 0.047016 | 0.047016 | 0.0 | 5.72 Comm | 0.028945 | 0.028945 | 0.028945 | 0.0 | 3.52 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.14 Other | | 0.08618 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561089 -390.44605 -390.44605 -75.630844 -26.480869 26.848444 -227.26011 -390.44605 0 1561100 -390.44702 -390.44702 -19.413098 16.91399 -46.791343 -28.36194 -390.44702 0 1561200 -390.44778 -390.44778 -6.9256695 -2.2925599 -6.8327303 -11.651718 -390.44778 0 1561300 -390.4478 -390.4478 6.2764724 13.29565 4.6093807 0.92438652 -390.4478 0 1561400 -390.44781 -390.44781 -0.34492456 -1.9569968 0.16049407 0.76172901 -390.44781 0 1561500 -390.44781 -390.44781 -1.5148329 0.013882352 -4.9920504 0.43366923 -390.44781 0 1561600 -390.44781 -390.44781 0.015686051 0.0072234307 0.060041031 -0.02020631 -390.44781 0 1561700 -390.44781 -390.44781 -0.074433836 -0.10139058 -0.07048424 -0.051426683 -390.44781 0 1561800 -390.44781 -390.44781 0.023905429 0.031495679 0.017454812 0.022765795 -390.44781 0 1561900 -390.44781 -390.44781 0.033750918 0.085662946 0.028755657 -0.01316585 -390.44781 0 1562000 -390.44781 -390.44781 -0.0047892852 0.03283483 -0.02635091 -0.020851775 -390.44781 0 1562100 -390.44781 -390.44781 0.00051328109 0.00058969361 0.00093448663 1.5663044e-05 -390.44781 0 1562200 -390.44781 -390.44781 -9.9660561e-06 -1.208863e-05 -1.0054966e-05 -7.7545725e-06 -390.44781 0 1562300 -390.44781 -390.44781 2.7827059e-08 3.0188447e-08 2.6832478e-08 2.6460251e-08 -390.44781 0 1562347 -390.44781 -390.44781 1.6434547e-11 3.5757833e-09 1.2398581e-09 -4.7663378e-09 -390.44781 0 Loop time of 0.905215 on 1 procs for 1258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446051365 -390.447807246 -390.447807246 Force two-norm initial, final = 0.293418 8.37082e-12 Force max component initial, final = 0.273964 5.74715e-12 Final line search alpha, max atom move = 1 5.74715e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72868 | 0.72868 | 0.72868 | 0.0 | 80.50 Neigh | 0.046693 | 0.046693 | 0.046693 | 0.0 | 5.16 Comm | 0.031965 | 0.031965 | 0.031965 | 0.0 | 3.53 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.03 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.14 Other | | 0.09635 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562347 -390.47125 -390.47125 -57.123232 13.101717 43.362778 -227.83419 -390.47125 0 1562400 -390.47242 -390.47242 -29.356106 6.8557895 -23.726385 -71.197722 -390.47242 0 1562500 -390.47253 -390.47253 -11.453497 -15.579368 -10.260066 -8.5210586 -390.47253 0 1562600 -390.47253 -390.47253 -0.95222262 -0.93787043 -0.700431 -1.2183664 -390.47253 0 1562700 -390.47253 -390.47253 -0.4177916 -0.60316121 -0.30546817 -0.34474541 -390.47253 0 1562800 -390.47253 -390.47253 -0.38259345 -0.52893552 -0.17736739 -0.44147743 -390.47253 0 1562900 -390.47253 -390.47253 0.085513117 0.03583781 0.12191329 0.098788251 -390.47253 0 1563000 -390.47253 -390.47253 0.0066686603 0.0055469338 0.0057484976 0.0087105496 -390.47253 0 1563100 -390.47253 -390.47253 -0.027100095 -0.026587459 -0.033151145 -0.021561681 -390.47253 0 1563200 -390.47253 -390.47253 -0.00016305512 -0.0022392381 -0.001264396 0.0030144687 -390.47253 0 1563300 -390.47253 -390.47253 -0.0012593666 -0.00092364826 -0.0017748653 -0.0010795862 -390.47253 0 1563400 -390.47253 -390.47253 -4.8663811e-05 -1.9275623e-05 -9.9353243e-05 -2.7362568e-05 -390.47253 0 1563450 -390.47253 -390.47253 -1.8419449e-07 3.7232008e-06 -6.5195874e-06 2.2438031e-06 -390.47253 0 Loop time of 0.809937 on 1 procs for 1103 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.471246802 -390.472528266 -390.472528266 Force two-norm initial, final = 0.292095 9.83797e-09 Force max component initial, final = 0.274568 7.85371e-09 Final line search alpha, max atom move = 1 7.85371e-09 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65766 | 0.65766 | 0.65766 | 0.0 | 81.20 Neigh | 0.03563 | 0.03563 | 0.03563 | 0.0 | 4.40 Comm | 0.028211 | 0.028211 | 0.028211 | 0.0 | 3.48 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.14 Other | | 0.08708 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563450 -390.49314 -390.49314 -39.133052 37.685881 60.920234 -216.00527 -390.49314 0 1563500 -390.49379 -390.49379 -1.4832581 -1.3138883 -2.5339668 -0.60191931 -390.49379 0 1563600 -390.49385 -390.49385 -1.1411104 -1.1534147 0.68978893 -2.9597055 -390.49385 0 1563700 -390.49385 -390.49385 -0.13314349 -0.64010167 -0.47715919 0.71783039 -390.49385 0 1563800 -390.49385 -390.49385 -0.078493002 -0.084486067 -0.070432893 -0.080560046 -390.49385 0 1563900 -390.49385 -390.49385 -0.038136155 -0.0083447129 -0.057636858 -0.048426894 -390.49385 0 1564000 -390.49385 -390.49385 0.013945246 -0.0023948027 -0.01313825 0.057368792 -390.49385 0 1564036 -390.49385 -390.49385 0.0050876909 0.010200588 0.0096693685 -0.0046068842 -390.49385 0 Loop time of 0.401977 on 1 procs for 586 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493136082 -390.493850746 -390.493850746 Force two-norm initial, final = 0.280699 2.26074e-05 Force max component initial, final = 0.260251 1.22865e-05 Final line search alpha, max atom move = 1 1.22865e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32048 | 0.32048 | 0.32048 | 0.0 | 79.73 Neigh | 0.025936 | 0.025936 | 0.025936 | 0.0 | 6.45 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 3.55 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.14 Other | | 0.0406 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564036 -390.50593 -390.50593 12.484988 63.414144 89.164412 -115.12359 -390.50593 0 1564100 -390.50605 -390.50605 8.3730096 8.964191 2.8219162 13.332922 -390.50605 0 1564200 -390.50607 -390.50607 0.58054416 0.47930213 0.82018103 0.44214932 -390.50607 0 1564300 -390.50607 -390.50607 -0.37977865 0.029838327 -0.70527214 -0.46390213 -390.50607 0 1564400 -390.50607 -390.50607 -0.058249205 -0.033302562 -0.040738861 -0.10070619 -390.50607 0 1564500 -390.50607 -390.50607 -0.0089553422 -0.018914253 0.0054586596 -0.013410433 -390.50607 0 1564600 -390.50607 -390.50607 -0.028867634 -0.034043599 -0.029822945 -0.022736359 -390.50607 0 1564700 -390.50607 -390.50607 -0.0073460281 -0.0083525376 -0.0097097546 -0.0039757922 -390.50607 0 1564800 -390.50607 -390.50607 -0.00085052716 -0.0034374643 -0.00022913203 0.0011150148 -390.50607 0 1564839 -390.50607 -390.50607 -0.0012769317 -0.0023712798 -0.0014814169 2.1901411e-05 -390.50607 0 Loop time of 0.577496 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505934498 -390.506066111 -390.506066111 Force two-norm initial, final = 0.191969 3.4371e-06 Force max component initial, final = 0.13869 2.85626e-06 Final line search alpha, max atom move = 1 2.85626e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47449 | 0.47449 | 0.47449 | 0.0 | 82.16 Neigh | 0.019929 | 0.019929 | 0.019929 | 0.0 | 3.45 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 3.43 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.15 Other | | 0.06229 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564839 -390.50552 -390.50552 33.787771 30.151988 26.403175 44.808149 -390.50552 0 1564900 -390.50566 -390.50566 -0.47630718 0.096014199 -2.5887337 1.063798 -390.50566 0 1565000 -390.50566 -390.50566 0.1450937 0.16816539 0.09963308 0.16748264 -390.50566 0 1565100 -390.50566 -390.50566 0.01250522 0.016222557 0.0074858955 0.013807209 -390.50566 0 1565200 -390.50566 -390.50566 0.062060449 0.093575738 0.03714132 0.055464287 -390.50566 0 1565300 -390.50566 -390.50566 -0.022536787 0.011916629 -0.071618322 -0.0079086678 -390.50566 0 1565400 -390.50566 -390.50566 -0.0031973427 -0.0047326878 -0.0057237516 0.00086441141 -390.50566 0 1565500 -390.50566 -390.50566 -0.012925026 -0.022193552 -0.0027979056 -0.01378362 -390.50566 0 1565600 -390.50566 -390.50566 -0.0054809772 -0.011779249 -0.0040166197 -0.00064706286 -390.50566 0 1565700 -390.50566 -390.50566 -0.00072083307 8.8977659e-05 -0.00087825964 -0.0013732172 -390.50566 0 1565800 -390.50566 -390.50566 -0.00036963283 -0.00088357636 -0.00043952423 0.0002142021 -390.50566 0 1565900 -390.50566 -390.50566 -0.00045503205 -0.00047482788 -0.00036967294 -0.00052059533 -390.50566 0 1566000 -390.50566 -390.50566 2.1793363e-07 9.1552611e-06 9.8020972e-08 -8.5994811e-06 -390.50566 0 1566100 -390.50566 -390.50566 3.2737562e-09 -6.4047083e-08 1.0355271e-07 -2.9684361e-08 -390.50566 0 1566200 -390.50566 -390.50566 -1.1708396e-09 1.2929989e-09 -4.6427083e-09 -1.6280938e-10 -390.50566 0 1566239 -390.50566 -390.50566 -1.0187005e-08 -9.9297892e-09 -9.5355602e-09 -1.1095667e-08 -390.50566 0 Loop time of 0.969526 on 1 procs for 1400 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505524015 -390.505659096 -390.505659096 Force two-norm initial, final = 0.081742 2.14584e-11 Force max component initial, final = 0.053979 1.3367e-11 Final line search alpha, max atom move = 1 1.3367e-11 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81769 | 0.81769 | 0.81769 | 0.0 | 84.34 Neigh | 0.010779 | 0.010779 | 0.010779 | 0.0 | 1.11 Comm | 0.032798 | 0.032798 | 0.032798 | 0.0 | 3.38 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.14 Other | | 0.1066 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566239 -390.49021 -390.49021 91.342655 30.317629 16.484018 227.22632 -390.49021 0 1566300 -390.4912 -390.4912 -4.1004465 -3.1139702 -4.7468829 -4.4404864 -390.4912 0 1566400 -390.49123 -390.49123 1.2941022 0.80696847 3.0625203 0.012817852 -390.49123 0 1566500 -390.49123 -390.49123 0.026385571 0.045885195 -0.0051956775 0.038467195 -390.49123 0 1566600 -390.49123 -390.49123 0.034435924 -0.01028755 0.06794595 0.045649372 -390.49123 0 1566685 -390.49123 -390.49123 -0.060225075 -0.05478283 -0.062187542 -0.063704854 -390.49123 0 Loop time of 0.34518 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490213352 -390.4912327 -390.4912327 Force two-norm initial, final = 0.292746 0.000140994 Force max component initial, final = 0.273747 7.67366e-05 Final line search alpha, max atom move = 1 7.67366e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26356 | 0.26356 | 0.26356 | 0.0 | 76.35 Neigh | 0.033687 | 0.033687 | 0.033687 | 0.0 | 9.76 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 3.69 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.13 Other | | 0.03466 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566685 -390.46427 -390.46427 109.58483 28.67213 18.212471 281.8699 -390.46427 0 1566700 -390.4659 -390.4659 -1.0403775 40.190943 31.028531 -74.340606 -390.4659 0 1566800 -390.46631 -390.46631 -6.1135134 -21.30153 1.6821411 1.2788491 -390.46631 0 1566900 -390.46633 -390.46633 -0.26083464 -0.52283344 -0.21117708 -0.0484934 -390.46633 0 1567000 -390.46633 -390.46633 -0.17069092 0.027710549 -0.27382969 -0.26595362 -390.46633 0 1567100 -390.46633 -390.46633 0.0018141789 0.010174259 0.0056575827 -0.010389305 -390.46633 0 1567148 -390.46633 -390.46633 0.006301661 0.010991409 0.0045795231 0.0033340507 -390.46633 0 Loop time of 0.338798 on 1 procs for 463 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4642713 -390.466328258 -390.466328258 Force two-norm initial, final = 0.367253 2.62082e-05 Force max component initial, final = 0.339631 1.32495e-05 Final line search alpha, max atom move = 1 1.32495e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2568 | 0.2568 | 0.2568 | 0.0 | 75.80 Neigh | 0.03483 | 0.03483 | 0.03483 | 0.0 | 10.28 Comm | 0.012587 | 0.012587 | 0.012587 | 0.0 | 3.72 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.13 Other | | 0.03404 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567148 -390.43315 -390.43315 133.66786 39.669249 26.203225 335.13112 -390.43315 0 1567200 -390.43573 -390.43573 -21.273928 -27.164248 -21.023285 -15.634252 -390.43573 0 1567300 -390.43589 -390.43589 8.5853848 15.978014 7.7963201 1.98182 -390.43589 0 1567400 -390.43591 -390.43591 10.495548 15.227979 13.197901 3.060764 -390.43591 0 1567500 -390.43592 -390.43592 0.21085164 0.55552247 0.044404022 0.032628441 -390.43592 0 1567600 -390.43592 -390.43592 0.010973113 -0.075763496 0.44094956 -0.33226672 -390.43592 0 1567700 -390.43592 -390.43592 0.067580038 -0.090067039 0.35423566 -0.061428506 -390.43592 0 1567800 -390.43592 -390.43592 0.02824101 0.11228397 -0.027700442 0.00013949749 -390.43592 0 1567832 -390.43592 -390.43592 0.0061785642 0.020061049 0.039742114 -0.041267471 -390.43592 0 Loop time of 0.608264 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.433146169 -390.435924172 -390.435924172 Force two-norm initial, final = 0.43755 8.12101e-05 Force max component initial, final = 0.403907 4.97261e-05 Final line search alpha, max atom move = 1 4.97261e-05 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41248 | 0.41248 | 0.41248 | 0.0 | 67.81 Neigh | 0.11348 | 0.11348 | 0.11348 | 0.0 | 18.66 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 4.14 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.13 Other | | 0.05622 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 316 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567832 -390.4013 -390.4013 170.95246 66.41923 39.607661 406.8305 -390.4013 0 1567900 -390.40446 -390.40446 -39.263533 -98.587469 -41.177502 21.974371 -390.40446 0 1568000 -390.40466 -390.40466 25.862263 46.985193 22.800023 7.801572 -390.40466 0 1568100 -390.40467 -390.40467 0.75030678 -0.53861466 0.38535635 2.4041786 -390.40467 0 1568200 -390.40467 -390.40467 -0.20458699 -0.77040853 0.1830085 -0.02636095 -390.40467 0 1568300 -390.40468 -390.40468 -0.16261833 -0.20676705 -0.086405844 -0.19468208 -390.40468 0 1568400 -390.40468 -390.40468 0.097733993 -0.0081240429 0.083990751 0.21733527 -390.40468 0 1568500 -390.40468 -390.40468 0.17082531 0.12408301 0.29738815 0.091004788 -390.40468 0 1568600 -390.40468 -390.40468 0.011878131 0.018826261 0.020341662 -0.0035335313 -390.40468 0 1568700 -390.40468 -390.40468 -0.0056812202 -0.009138995 -0.00052839852 -0.0073762671 -390.40468 0 1568727 -390.40468 -390.40468 -0.00045943424 -0.00026129396 -0.00012496585 -0.00099204292 -390.40468 0 Loop time of 0.701483 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4012978 -390.404675104 -390.404675104 Force two-norm initial, final = 0.528605 1.48225e-06 Force max component initial, final = 0.490479 1.19572e-06 Final line search alpha, max atom move = 1 1.19572e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52149 | 0.52149 | 0.52149 | 0.0 | 74.34 Neigh | 0.082083 | 0.082083 | 0.082083 | 0.0 | 11.70 Comm | 0.026616 | 0.026616 | 0.026616 | 0.0 | 3.79 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.12 Other | | 0.07027 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 214 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568727 -390.37263 -390.37263 191.419 98.842214 47.995941 427.41883 -390.37263 0 1568800 -390.37591 -390.37591 -19.221699 -65.300764 -19.200383 26.836049 -390.37591 0 1568900 -390.37619 -390.37619 -0.51967778 -11.109863 -2.2296316 11.780461 -390.37619 0 1569000 -390.37622 -390.37622 -7.4395791 -17.19245 -9.1469765 4.020689 -390.37622 0 1569100 -390.37624 -390.37624 -0.65880957 -0.37910251 -1.6438687 0.046542448 -390.37624 0 1569200 -390.37625 -390.37625 2.754275 4.0785781 2.4316226 1.7526243 -390.37625 0 1569300 -390.37625 -390.37625 -2.429117 -0.74568224 -3.1907061 -3.3509626 -390.37625 0 1569400 -390.37625 -390.37625 1.1982856 0.87495749 2.0120895 0.70780986 -390.37625 0 1569500 -390.37625 -390.37625 -0.017560508 -0.030989032 -0.033902528 0.012210036 -390.37625 0 1569600 -390.37625 -390.37625 -0.09955029 -0.13304668 -0.20728236 0.041678171 -390.37625 0 1569700 -390.37625 -390.37625 0.11381447 0.23076218 0.038545022 0.072136194 -390.37625 0 1569800 -390.37625 -390.37625 0.0029161005 -0.022455238 0.019423503 0.011780036 -390.37625 0 1569900 -390.37625 -390.37625 -0.0070290365 -0.0087003197 -0.025948369 0.013561579 -390.37625 0 1569922 -390.37625 -390.37625 -0.0056247935 -0.0069890122 0.0061708212 -0.01605619 -390.37625 0 Loop time of 0.95288 on 1 procs for 1195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372633083 -390.376250105 -390.376250105 Force two-norm initial, final = 0.558315 2.27583e-05 Force max component initial, final = 0.515469 1.93607e-05 Final line search alpha, max atom move = 1 1.93607e-05 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71859 | 0.71859 | 0.71859 | 0.0 | 75.41 Neigh | 0.10009 | 0.10009 | 0.10009 | 0.0 | 10.50 Comm | 0.035893 | 0.035893 | 0.035893 | 0.0 | 3.77 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.03 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.14 Other | | 0.09676 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 272 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569922 -390.35137 -390.35137 164.03814 105.66953 2.6481855 383.79669 -390.35137 0 1570000 -390.35382 -390.35382 13.466827 12.288039 13.24287 14.86957 -390.35382 0 1570100 -390.35396 -390.35396 5.1277458 13.784415 3.4496319 -1.8508098 -390.35396 0 1570200 -390.35398 -390.35398 5.4286664 2.3286772 5.7864281 8.1708939 -390.35398 0 1570300 -390.35398 -390.35398 -0.54253854 0.31724478 -0.54024699 -1.4046134 -390.35398 0 1570400 -390.35399 -390.35399 0.22629631 -0.047021011 1.1183712 -0.39246124 -390.35399 0 1570500 -390.35399 -390.35399 -0.22258575 -0.42072037 -0.40991221 0.16287535 -390.35399 0 1570600 -390.35399 -390.35399 0.25512072 0.24381499 0.30306757 0.21847959 -390.35399 0 1570700 -390.35399 -390.35399 -0.032293048 -0.15723916 -0.13593 0.19629002 -390.35399 0 1570800 -390.35399 -390.35399 0.020625715 0.02734597 0.019594612 0.014936564 -390.35399 0 1570900 -390.35399 -390.35399 0.0097505773 0.035031202 -0.0043403174 -0.0014391526 -390.35399 0 1570933 -390.35399 -390.35399 -0.0029563641 -0.0044890058 0.0023556517 -0.006735738 -390.35399 0 Loop time of 0.796834 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351369372 -390.353986372 -390.353986372 Force two-norm initial, final = 0.501615 1.1193e-05 Force max component initial, final = 0.463093 8.12595e-06 Final line search alpha, max atom move = 1 8.12595e-06 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5962 | 0.5962 | 0.5962 | 0.0 | 74.82 Neigh | 0.090517 | 0.090517 | 0.090517 | 0.0 | 11.36 Comm | 0.030061 | 0.030061 | 0.030061 | 0.0 | 3.77 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.14 Other | | 0.07873 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 251 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570933 -390.36185 -390.36185 -134.74423 -82.023351 -73.035495 -249.17386 -390.36185 0 1571000 -390.36279 -390.36279 -39.128311 -44.591071 -29.306413 -43.487448 -390.36279 0 1571100 -390.36286 -390.36286 1.5938492 0.19572664 1.7522391 2.8335818 -390.36286 0 1571200 -390.36289 -390.36289 1.3708705 1.7574096 0.89108484 1.4641172 -390.36289 0 1571300 -390.36289 -390.36289 0.78104697 1.2151966 -0.079462205 1.2074065 -390.36289 0 1571400 -390.36289 -390.36289 2.680483 2.105532 4.1274644 1.8084527 -390.36289 0 1571500 -390.36289 -390.36289 -0.058302889 0.29899371 -0.19387518 -0.2800272 -390.36289 0 1571600 -390.36289 -390.36289 0.22786478 0.23708874 0.18053143 0.26597416 -390.36289 0 1571700 -390.36289 -390.36289 0.0058210376 -0.0080786835 -0.049615355 0.075157151 -390.36289 0 1571800 -390.36289 -390.36289 0.039257695 -0.0060261853 0.070173716 0.053625554 -390.36289 0 1571900 -390.36289 -390.36289 0.00027781797 -0.00043654998 0.00099108958 0.0002789143 -390.36289 0 1572000 -390.36289 -390.36289 -1.6401848e-06 7.9876648e-05 -0.00017106656 8.6269359e-05 -390.36289 0 1572100 -390.36289 -390.36289 1.2455735e-05 1.714037e-05 6.5163533e-05 -4.4936699e-05 -390.36289 0 1572200 -390.36289 -390.36289 -8.0035887e-06 5.9319413e-05 1.531665e-05 -9.8646829e-05 -390.36289 0 1572300 -390.36289 -390.36289 6.4641323e-06 1.9248271e-05 3.3572102e-06 -3.2130843e-06 -390.36289 0 1572302 -390.36289 -390.36289 4.9974304e-08 3.8534149e-08 -8.0867698e-07 9.2006575e-07 -390.36289 0 Loop time of 0.979688 on 1 procs for 1369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361853706 -390.362887365 -390.362887365 Force two-norm initial, final = 0.337873 3.06571e-09 Force max component initial, final = 0.300761 1.1106e-09 Final line search alpha, max atom move = 1 1.1106e-09 Iterations, force evaluations = 1369 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78571 | 0.78571 | 0.78571 | 0.0 | 80.20 Neigh | 0.05527 | 0.05527 | 0.05527 | 0.0 | 5.64 Comm | 0.034767 | 0.034767 | 0.034767 | 0.0 | 3.55 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.15 Other | | 0.1022 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572302 -390.34362 -390.34362 142.96789 81.306017 -6.6696025 354.26727 -390.34362 0 1572400 -390.34568 -390.34568 6.3607407 11.812165 5.583041 1.687016 -390.34568 0 1572500 -390.34572 -390.34572 -3.9391282 -49.882021 8.4510975 29.613539 -390.34572 0 1572600 -390.34577 -390.34577 0.38419424 0.79209939 -0.32026562 0.68074894 -390.34577 0 1572700 -390.34577 -390.34577 -0.75063628 -0.75749062 -0.7854077 -0.70901052 -390.34577 0 1572800 -390.34577 -390.34577 0.29242892 1.1346878 0.3177648 -0.57516582 -390.34577 0 1572900 -390.34577 -390.34577 0.031773948 0.034926282 0.058580145 0.0018154184 -390.34577 0 1573000 -390.34577 -390.34577 0.050265581 0.084994175 0.03591226 0.029890309 -390.34577 0 1573015 -390.34577 -390.34577 -0.05431612 -0.062982805 -0.038532977 -0.061432579 -390.34577 0 Loop time of 0.568172 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343617066 -390.345773533 -390.345773533 Force two-norm initial, final = 0.456834 0.000117564 Force max component initial, final = 0.427478 7.60222e-05 Final line search alpha, max atom move = 1 7.60222e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4042 | 0.4042 | 0.4042 | 0.0 | 71.14 Neigh | 0.087827 | 0.087827 | 0.087827 | 0.0 | 15.46 Comm | 0.022402 | 0.022402 | 0.022402 | 0.0 | 3.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.13 Other | | 0.05287 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 256 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573015 -390.33103 -390.33103 67.855367 34.046602 -38.54945 208.06895 -390.33103 0 1573100 -390.33192 -390.33192 -24.241285 -17.605128 -29.017768 -26.100957 -390.33192 0 1573200 -390.33194 -390.33194 -9.9908573 -14.752043 -9.18162 -6.0389086 -390.33194 0 1573300 -390.33195 -390.33195 -0.0071029852 -5.3611005 2.2237835 3.1160081 -390.33195 0 1573400 -390.33195 -390.33195 -0.68297157 0.58337417 -1.2706297 -1.3616592 -390.33195 0 1573500 -390.33195 -390.33195 -5.7028471 -4.8000335 -6.3054951 -6.0030127 -390.33195 0 1573600 -390.33195 -390.33195 -0.48076881 -1.1784054 -0.43997151 0.17607049 -390.33195 0 1573700 -390.33195 -390.33195 0.00075367711 0.14206044 -0.12387299 -0.01592642 -390.33195 0 1573800 -390.33195 -390.33195 -0.0115292 -0.043836369 0.020749822 -0.011501054 -390.33195 0 1573900 -390.33195 -390.33195 0.0046457686 0.0066963353 0.00592809 0.0013128805 -390.33195 0 1574000 -390.33195 -390.33195 0.014719966 0.010349185 0.0063489321 0.027461782 -390.33195 0 1574100 -390.33195 -390.33195 0.025720207 0.022899241 0.039334983 0.014926396 -390.33195 0 1574200 -390.33195 -390.33195 0.00224783 0.003143251 0.00011410552 0.0034861334 -390.33195 0 1574300 -390.33195 -390.33195 0.0015116466 0.0035401341 0.0014810805 -0.00048627496 -390.33195 0 1574400 -390.33195 -390.33195 0.0014854161 0.0016224981 0.00040024787 0.0024335024 -390.33195 0 1574500 -390.33195 -390.33195 -0.0017803387 -0.0029826165 -0.00090846125 -0.0014499384 -390.33195 0 1574598 -390.33195 -390.33195 -0.0014638898 -0.001268031 -0.0015475536 -0.0015760847 -390.33195 0 Loop time of 1.08362 on 1 procs for 1583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331028454 -390.331950182 -390.331950182 Force two-norm initial, final = 0.275996 3.16382e-06 Force max component initial, final = 0.25115 1.90227e-06 Final line search alpha, max atom move = 1 1.90227e-06 Iterations, force evaluations = 1583 3166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87804 | 0.87804 | 0.87804 | 0.0 | 81.03 Neigh | 0.05196 | 0.05196 | 0.05196 | 0.0 | 4.80 Comm | 0.03781 | 0.03781 | 0.03781 | 0.0 | 3.49 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.03 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.15 Other | | 0.1139 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574598 -390.3204 -390.3204 72.840714 69.170767 -30.105765 179.45714 -390.3204 0 1574600 -390.32043 -390.32043 -36.950085 -33.177819 29.372485 -107.04492 -390.32043 0 1574700 -390.32103 -390.32103 -27.080413 -32.265712 -27.341988 -21.63354 -390.32103 0 1574800 -390.32104 -390.32104 -6.2491911 -8.6555764 -5.2551743 -4.8368227 -390.32104 0 1574900 -390.32105 -390.32105 2.4092794 2.604816 2.662537 1.9604853 -390.32105 0 1575000 -390.32105 -390.32105 -0.32460027 -0.24895467 -0.39523943 -0.32960671 -390.32105 0 1575100 -390.32105 -390.32105 -0.011260379 0.036576248 -0.025385045 -0.04497234 -390.32105 0 1575200 -390.32105 -390.32105 -0.012568001 -0.01756553 -0.015343043 -0.0047954313 -390.32105 0 1575300 -390.32105 -390.32105 0.0033961275 0.0036703978 0.0038216308 0.002696354 -390.32105 0 1575400 -390.32105 -390.32105 -8.5600378e-05 3.0486745e-05 -0.00050007577 0.00021278789 -390.32105 0 1575500 -390.32105 -390.32105 1.2478347e-05 -0.00064983748 0.00013197005 0.00055530247 -390.32105 0 1575600 -390.32105 -390.32105 5.8567885e-06 -3.7503723e-05 1.153978e-06 5.3920111e-05 -390.32105 0 1575700 -390.32105 -390.32105 2.9546935e-08 7.3772506e-07 -2.6959995e-07 -3.7948431e-07 -390.32105 0 1575760 -390.32105 -390.32105 -1.3243956e-07 -1.0400081e-07 -1.75825e-07 -1.1749286e-07 -390.32105 0 Loop time of 0.81713 on 1 procs for 1162 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320398042 -390.321048357 -390.321048357 Force two-norm initial, final = 0.248535 4.11716e-10 Force max component initial, final = 0.216646 2.12307e-10 Final line search alpha, max atom move = 1 2.12307e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66532 | 0.66532 | 0.66532 | 0.0 | 81.42 Neigh | 0.035147 | 0.035147 | 0.035147 | 0.0 | 4.30 Comm | 0.028497 | 0.028497 | 0.028497 | 0.0 | 3.49 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.15 Other | | 0.08673 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 97 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575760 -390.31319 -390.31319 81.241049 112.15197 -23.4432 155.01438 -390.31319 0 1575800 -390.3136 -390.3136 21.889873 23.129005 22.329747 20.210866 -390.3136 0 1575900 -390.31365 -390.31365 -0.88759781 2.8175739 -7.8831068 2.4027395 -390.31365 0 1576000 -390.31365 -390.31365 -2.5010229 -3.2724231 -1.6070307 -2.6236148 -390.31365 0 1576100 -390.31366 -390.31366 -0.92609804 -1.3338696 -0.40227351 -1.042151 -390.31366 0 1576200 -390.31366 -390.31366 -0.53909041 -0.3997531 -0.97941227 -0.23810585 -390.31366 0 1576300 -390.31366 -390.31366 0.079790329 0.075271729 0.052300797 0.11179846 -390.31366 0 1576400 -390.31366 -390.31366 0.059197025 -0.020402727 0.10785067 0.090143128 -390.31366 0 1576500 -390.31366 -390.31366 0.010041788 0.058571704 0.0072796826 -0.035726022 -390.31366 0 1576600 -390.31366 -390.31366 -0.0067340281 -0.0033653241 -0.0045306896 -0.012306071 -390.31366 0 1576621 -390.31366 -390.31366 0.0094786027 0.0047557899 0.019129956 0.0045500627 -390.31366 0 Loop time of 0.596831 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313187419 -390.313657703 -390.313657703 Force two-norm initial, final = 0.242186 2.90594e-05 Force max component initial, final = 0.187163 2.31022e-05 Final line search alpha, max atom move = 1 2.31022e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48002 | 0.48002 | 0.48002 | 0.0 | 80.43 Neigh | 0.03213 | 0.03213 | 0.03213 | 0.0 | 5.38 Comm | 0.021336 | 0.021336 | 0.021336 | 0.0 | 3.57 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.14 Other | | 0.06235 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 92 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576621 -390.3102 -390.3102 89.194107 162.83655 -14.369333 119.11511 -390.3102 0 1576700 -390.31047 -390.31047 -24.175815 -12.020086 -50.290071 -10.217287 -390.31047 0 1576800 -390.31048 -390.31048 2.9464102 1.3830015 6.5474213 0.9088079 -390.31048 0 1576900 -390.31048 -390.31048 -2.5686471 -2.8597661 -2.2642505 -2.5819247 -390.31048 0 1577000 -390.31048 -390.31048 0.21933606 0.34236127 -0.012884245 0.32853115 -390.31048 0 1577100 -390.31048 -390.31048 -0.13556375 0.75302482 -0.67090608 -0.48880997 -390.31048 0 1577200 -390.31048 -390.31048 0.069122003 0.16893464 0.0029797857 0.035451587 -390.31048 0 1577300 -390.31048 -390.31048 0.0089740246 0.0033003449 0.020969101 0.0026526281 -390.31048 0 1577400 -390.31048 -390.31048 -0.0038662145 -0.014557155 -0.0033985155 0.0063570269 -390.31048 0 1577500 -390.31048 -390.31048 0.0021445275 0.0014531678 0.00086922537 0.0041111893 -390.31048 0 1577600 -390.31048 -390.31048 -0.00070164328 -0.0012949281 -0.00017892167 -0.00063108009 -390.31048 0 1577700 -390.31048 -390.31048 -1.7370718e-05 -1.390575e-05 -2.5701777e-05 -1.2504626e-05 -390.31048 0 1577800 -390.31048 -390.31048 -4.0108591e-07 -5.64367e-07 1.3462534e-07 -7.7351607e-07 -390.31048 0 1577825 -390.31048 -390.31048 2.3626276e-08 1.3936983e-08 1.874982e-07 -1.3055636e-07 -390.31048 0 Loop time of 0.829094 on 1 procs for 1204 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310201244 -390.310479968 -390.310479968 Force two-norm initial, final = 0.249164 2.78321e-10 Force max component initial, final = 0.196633 2.2646e-10 Final line search alpha, max atom move = 1 2.2646e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68196 | 0.68196 | 0.68196 | 0.0 | 82.25 Neigh | 0.026411 | 0.026411 | 0.026411 | 0.0 | 3.19 Comm | 0.028667 | 0.028667 | 0.028667 | 0.0 | 3.46 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.14 Other | | 0.09066 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577825 -390.31007 -390.31007 16.060432 21.188473 -12.858294 39.851118 -390.31007 0 1577900 -390.3101 -390.3101 0.63916889 -1.3227715 4.9820108 -1.7417326 -390.3101 0 1578000 -390.3101 -390.3101 2.158028 2.6925644 0.59534344 3.1861761 -390.3101 0 1578100 -390.3101 -390.3101 -0.41392138 -0.65912943 0.054908168 -0.63754288 -390.3101 0 1578200 -390.3101 -390.3101 0.09901593 0.14847178 0.033816259 0.11475975 -390.3101 0 1578222 -390.3101 -390.3101 -0.043577448 -0.091224236 -0.089291218 0.04978311 -390.3101 0 Loop time of 0.284291 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310070268 -390.310100545 -390.310100545 Force two-norm initial, final = 0.0594954 0.000166147 Force max component initial, final = 0.0481283 0.000110173 Final line search alpha, max atom move = 1 0.000110173 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23291 | 0.23291 | 0.23291 | 0.0 | 81.93 Neigh | 0.010256 | 0.010256 | 0.010256 | 0.0 | 3.61 Comm | 0.0098674 | 0.0098674 | 0.0098674 | 0.0 | 3.47 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.15 Other | | 0.03073 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578222 -390.30958 -390.30958 -3.7430896 10.849271 -8.7785935 -13.299946 -390.30958 0 1578300 -390.30958 -390.30958 0.41757193 0.55560692 0.17534156 0.5217673 -390.30958 0 1578400 -390.30958 -390.30958 -0.3027457 -0.2479473 -0.5128979 -0.14739189 -390.30958 0 1578500 -390.30958 -390.30958 -0.00096824702 0.00022243642 -0.0014116326 -0.0017155449 -390.30958 0 1578580 -390.30958 -390.30958 -0.0016459157 0.0059126276 -0.0013028984 -0.0095474764 -390.30958 0 Loop time of 0.257011 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309578625 -390.309581219 -390.309581219 Force two-norm initial, final = 0.0236911 1.38136e-05 Force max component initial, final = 0.0160628 1.15309e-05 Final line search alpha, max atom move = 1 1.15309e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21652 | 0.21652 | 0.21652 | 0.0 | 84.25 Neigh | 0.0030508 | 0.0030508 | 0.0030508 | 0.0 | 1.19 Comm | 0.0085287 | 0.0085287 | 0.0085287 | 0.0 | 3.32 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.14 Other | | 0.02848 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578580 -390.30966 -390.30966 -56.386732 -87.543172 -4.8040149 -76.813011 -390.30966 0 1578600 -390.30973 -390.30973 3.3771032 -6.5569335 21.344314 -4.6560706 -390.30973 0 1578700 -390.30977 -390.30977 0.95695854 3.5173081 -3.8490134 3.2025809 -390.30977 0 1578800 -390.30977 -390.30977 8.4858635 7.1408064 12.526465 5.7903187 -390.30977 0 1578900 -390.30978 -390.30978 -1.0635444 -0.85184306 -1.6637986 -0.67499146 -390.30978 0 1579000 -390.30978 -390.30978 -0.39870303 -0.70505583 0.28506379 -0.77611706 -390.30978 0 1579100 -390.30978 -390.30978 0.0062356178 0.0015845486 -0.007073814 0.024196119 -390.30978 0 1579200 -390.30978 -390.30978 -0.028816339 -0.063046826 0.025048849 -0.048451041 -390.30978 0 1579300 -390.30978 -390.30978 0.00086906076 -0.006250859 0.011986881 -0.0031288394 -390.30978 0 1579380 -390.30978 -390.30978 0.0064057063 0.0072103926 0.0054426338 0.0065640925 -390.30978 0 Loop time of 0.610742 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309664271 -390.309776135 -390.309776135 Force two-norm initial, final = 0.14399 1.67582e-05 Force max component initial, final = 0.105728 8.70804e-06 Final line search alpha, max atom move = 1 8.70804e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49338 | 0.49338 | 0.49338 | 0.0 | 80.78 Neigh | 0.030688 | 0.030688 | 0.030688 | 0.0 | 5.02 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 3.47 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.14 Other | | 0.06447 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579380 -390.3139 -390.3139 -81.972598 -122.87564 1.9416269 -124.98378 -390.3139 0 1579400 -390.31412 -390.31412 12.515304 41.437824 -21.529861 17.63795 -390.31412 0 1579500 -390.31422 -390.31422 -1.5845775 -0.27521581 -4.0749071 -0.40360954 -390.31422 0 1579600 -390.31422 -390.31422 -0.97135588 -2.4291794 1.3012524 -1.7861406 -390.31422 0 1579700 -390.31423 -390.31423 -1.4019564 -0.93295047 -2.5192492 -0.75366958 -390.31423 0 1579800 -390.31423 -390.31423 -0.094075297 0.25644244 -0.73750073 0.1988324 -390.31423 0 1579900 -390.31423 -390.31423 -0.023865345 -0.033526814 -0.037938991 -0.0001302318 -390.31423 0 1580000 -390.31423 -390.31423 -0.023246043 0.022005351 -0.018397334 -0.073346145 -390.31423 0 1580100 -390.31423 -390.31423 0.0030052144 0.010629842 -0.0096183703 0.0080041715 -390.31423 0 1580200 -390.31423 -390.31423 -0.022611102 -0.008502352 -0.038115565 -0.021215388 -390.31423 0 1580299 -390.31423 -390.31423 0.0084215528 0.011480851 0.0091739312 0.0046098765 -390.31423 0 Loop time of 0.647603 on 1 procs for 919 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313903316 -390.314228398 -390.314228398 Force two-norm initial, final = 0.217884 2.10699e-05 Force max component initial, final = 0.150933 1.38639e-05 Final line search alpha, max atom move = 1 1.38639e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54614 | 0.54614 | 0.54614 | 0.0 | 84.33 Neigh | 0.0084329 | 0.0084329 | 0.0084329 | 0.0 | 1.30 Comm | 0.021345 | 0.021345 | 0.021345 | 0.0 | 3.30 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.15 Other | | 0.07058 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580299 -390.32217 -390.32217 -73.68338 -74.830416 7.1373324 -153.35706 -390.32217 0 1580300 -390.32218 -390.32218 51.057767 63.415053 96.427413 -6.6691647 -390.32218 0 1580400 -390.32266 -390.32266 -6.6080701 -1.7963687 -13.906767 -4.1210744 -390.32266 0 1580500 -390.32267 -390.32267 -2.8023199 -0.83582881 -5.8846655 -1.6864653 -390.32267 0 1580600 -390.32268 -390.32268 9.0715341 9.0917061 11.015746 7.1071503 -390.32268 0 1580700 -390.32269 -390.32269 -0.28949822 0.098113241 -0.88796772 -0.078640193 -390.32269 0 1580800 -390.32269 -390.32269 -0.038435126 -0.013711017 -0.099621602 -0.0019727588 -390.32269 0 1580900 -390.32269 -390.32269 0.083092375 0.14127615 0.16896086 -0.060959886 -390.32269 0 1581000 -390.32269 -390.32269 -0.034467485 0.04712182 0.0017351669 -0.15225944 -390.32269 0 1581100 -390.32269 -390.32269 0.10145264 0.15980641 0.095634518 0.048916999 -390.32269 0 1581103 -390.32269 -390.32269 0.012731184 0.010990906 0.011720788 0.015481858 -390.32269 0 Loop time of 0.529401 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322165751 -390.322686985 -390.322686985 Force two-norm initial, final = 0.21702 2.99178e-05 Force max component initial, final = 0.185172 1.86939e-05 Final line search alpha, max atom move = 1 1.86939e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44742 | 0.44742 | 0.44742 | 0.0 | 84.52 Neigh | 0.0068026 | 0.0068026 | 0.0068026 | 0.0 | 1.28 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 3.30 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.14 Other | | 0.05678 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581103 -390.33386 -390.33386 -61.854611 -34.048553 16.33942 -167.8547 -390.33386 0 1581200 -390.33454 -390.33454 5.9203641 11.395994 1.2182026 5.1468953 -390.33454 0 1581300 -390.33455 -390.33455 1.8780046 0.9964074 3.1001426 1.5374639 -390.33455 0 1581400 -390.33456 -390.33456 -2.341312 3.1813675 -8.2422715 -1.9630318 -390.33456 0 1581500 -390.33456 -390.33456 -0.033565746 0.038209712 -0.11145338 -0.027453571 -390.33456 0 1581600 -390.33456 -390.33456 0.022974929 -0.13937053 0.22752194 -0.019226621 -390.33456 0 1581700 -390.33456 -390.33456 -0.023835497 -0.046677453 -0.048061306 0.023232266 -390.33456 0 1581800 -390.33456 -390.33456 0.03627607 0.060398441 0.035524231 0.012905538 -390.33456 0 1581900 -390.33456 -390.33456 0.0037679963 -0.001666902 0.007658757 0.0053121338 -390.33456 0 1582000 -390.33456 -390.33456 0.0042156201 -0.00035614951 0.0078137841 0.0051892257 -390.33456 0 1582100 -390.33456 -390.33456 0.0091766412 0.0074948066 0.016137847 0.0038972697 -390.33456 0 1582200 -390.33456 -390.33456 0.0006710767 -0.00033552359 0.0026782391 -0.00032948545 -390.33456 0 1582300 -390.33456 -390.33456 0.0020571641 0.0028026881 0.0028018374 0.00056696688 -390.33456 0 1582400 -390.33456 -390.33456 0.0039382599 0.0041914361 0.0048780441 0.0027452994 -390.33456 0 1582500 -390.33456 -390.33456 0.00039199491 0.0012548255 0.0010056249 -0.0010844656 -390.33456 0 1582600 -390.33456 -390.33456 -3.6039297e-05 -0.0002410975 0.00032203657 -0.00018905696 -390.33456 0 1582700 -390.33456 -390.33456 -0.00020386149 -0.00018976966 -0.00023890029 -0.00018291453 -390.33456 0 1582779 -390.33456 -390.33456 7.0758382e-06 8.1292658e-06 6.0998304e-06 6.9984185e-06 -390.33456 0 Loop time of 1.12548 on 1 procs for 1676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333860456 -390.334557529 -390.334557529 Force two-norm initial, final = 0.222177 2.26611e-08 Force max component initial, final = 0.202647 9.81299e-09 Final line search alpha, max atom move = 1 9.81299e-09 Iterations, force evaluations = 1676 3352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95256 | 0.95256 | 0.95256 | 0.0 | 84.64 Neigh | 0.012177 | 0.012177 | 0.012177 | 0.0 | 1.08 Comm | 0.03706 | 0.03706 | 0.03706 | 0.0 | 3.29 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.03 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.15 Other | | 0.1217 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582779 -390.34835 -390.34835 -55.744013 -1.8291986 22.463251 -187.86609 -390.34835 0 1582800 -390.34917 -390.34917 -28.318449 -79.116078 -16.483994 10.644724 -390.34917 0 1582900 -390.34932 -390.34932 7.2129258 1.88406 12.96619 6.7885275 -390.34932 0 1583000 -390.34934 -390.34934 -2.2057525 -2.0207636 -2.6765464 -1.9199476 -390.34934 0 1583100 -390.34934 -390.34934 0.06754856 -0.43808187 0.75418049 -0.11345295 -390.34934 0 1583200 -390.34934 -390.34934 -0.0085107452 0.13620191 -0.014921458 -0.14681269 -390.34934 0 1583300 -390.34934 -390.34934 -0.048699937 0.040244693 0.14027942 -0.32662392 -390.34934 0 1583400 -390.34934 -390.34934 -0.00031841691 0.0012880973 -0.011985146 0.0097417983 -390.34934 0 1583500 -390.34934 -390.34934 0.017164697 0.028183955 0.028634344 -0.0053242092 -390.34934 0 1583600 -390.34934 -390.34934 -0.0024886872 -0.0045843254 0.00073975783 -0.0036214942 -390.34934 0 1583700 -390.34934 -390.34934 0.00022700024 -0.00023623929 0.0012318982 -0.00031465824 -390.34934 0 1583714 -390.34934 -390.34934 -0.00029139193 -0.00056091265 0.00027643553 -0.00058969869 -390.34934 0 Loop time of 0.679535 on 1 procs for 935 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.34835297 -390.349339756 -390.349339756 Force two-norm initial, final = 0.246266 1.06205e-06 Force max component initial, final = 0.226775 7.11887e-07 Final line search alpha, max atom move = 1 7.11887e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55798 | 0.55798 | 0.55798 | 0.0 | 82.11 Neigh | 0.024564 | 0.024564 | 0.024564 | 0.0 | 3.61 Comm | 0.023143 | 0.023143 | 0.023143 | 0.0 | 3.41 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.15 Other | | 0.07265 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583714 -390.36686 -390.36686 -103.14105 -85.865595 3.5594749 -227.11704 -390.36686 0 1583800 -390.36842 -390.36842 -3.506856 -24.289048 12.863363 0.90511713 -390.36842 0 1583900 -390.36845 -390.36845 2.8226288 5.2581025 2.2777451 0.93203892 -390.36845 0 1584000 -390.36846 -390.36846 -0.73378467 -1.1084533 -1.8654165 0.7725158 -390.36846 0 1584100 -390.36846 -390.36846 0.034472324 0.30113017 -0.09263488 -0.10507832 -390.36846 0 1584200 -390.36846 -390.36846 -0.042833804 -0.14231708 -0.18546999 0.19928565 -390.36846 0 1584300 -390.36846 -390.36846 -0.084877129 -0.059666898 -0.044289082 -0.15067541 -390.36846 0 1584400 -390.36846 -390.36846 0.3134839 0.40237305 -0.2753815 0.81346014 -390.36846 0 1584500 -390.36846 -390.36846 -0.01102568 -0.068461451 0.13855665 -0.10317224 -390.36846 0 1584600 -390.36846 -390.36846 -0.03496007 -0.043370806 -0.019784474 -0.041724929 -390.36846 0 1584700 -390.36846 -390.36846 -0.0013509273 -0.0016148228 -0.0017531987 -0.00068476033 -390.36846 0 1584733 -390.36846 -390.36846 -0.00062111117 -0.00056597802 -0.00055659681 -0.00074075869 -390.36846 0 Loop time of 0.77674 on 1 procs for 1019 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366859488 -390.368459995 -390.368459995 Force two-norm initial, final = 0.313957 1.47923e-06 Force max component initial, final = 0.274107 8.94061e-07 Final line search alpha, max atom move = 1 8.94061e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62366 | 0.62366 | 0.62366 | 0.0 | 80.29 Neigh | 0.041401 | 0.041401 | 0.041401 | 0.0 | 5.33 Comm | 0.027354 | 0.027354 | 0.027354 | 0.0 | 3.52 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.14 Other | | 0.08305 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584733 -390.39167 -390.39167 -83.941583 -42.128104 11.548774 -221.24542 -390.39167 0 1584800 -390.39321 -390.39321 -6.2652592 -9.8071097 -5.8944822 -3.0941857 -390.39321 0 1584900 -390.39327 -390.39327 6.7551062 8.8364875 8.3042063 3.1246246 -390.39327 0 1585000 -390.39328 -390.39328 2.9079815 4.579204 3.0050044 1.1397361 -390.39328 0 1585100 -390.39328 -390.39328 0.14721683 0.30756443 0.081419653 0.052666407 -390.39328 0 1585200 -390.39328 -390.39328 -0.013363181 0.14120897 -0.15369831 -0.027600197 -390.39328 0 1585300 -390.39328 -390.39328 -0.044312835 -0.055050811 -0.0023489479 -0.075538746 -390.39328 0 1585400 -390.39328 -390.39328 0.030866891 -0.020445949 0.066154251 0.04689237 -390.39328 0 1585500 -390.39328 -390.39328 -0.004790697 -0.0052270652 -0.0016049189 -0.0075401069 -390.39328 0 1585571 -390.39328 -390.39328 -1.5971277e-05 0.0026414757 0.0060995128 -0.0087889023 -390.39328 0 Loop time of 0.625925 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391668006 -390.393275708 -390.393275708 Force two-norm initial, final = 0.2961 1.39944e-05 Force max component initial, final = 0.266956 1.06059e-05 Final line search alpha, max atom move = 1 1.06059e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48927 | 0.48927 | 0.48927 | 0.0 | 78.17 Neigh | 0.049504 | 0.049504 | 0.049504 | 0.0 | 7.91 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 3.60 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.13 Other | | 0.06365 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585571 -390.42057 -390.42057 -197.76363 -96.94921 -35.805484 -460.5362 -390.42057 0 1585600 -390.4236 -390.4236 -67.261115 76.084318 -151.33132 -126.53634 -390.4236 0 1585700 -390.42415 -390.42415 -23.813875 -18.727351 -35.569996 -17.144279 -390.42415 0 1585800 -390.42421 -390.42421 1.7055559 -3.4487665 3.3741324 5.1913018 -390.42421 0 1585900 -390.42421 -390.42421 -0.29921556 -0.21894616 -0.40536876 -0.27333175 -390.42421 0 1586000 -390.42421 -390.42421 0.4488558 0.51508198 0.69290612 0.13857929 -390.42421 0 1586100 -390.42421 -390.42421 -0.0050143325 -0.031451274 -0.019128191 0.035536467 -390.42421 0 1586200 -390.42421 -390.42421 0.071472994 0.32344587 0.11795065 -0.22697754 -390.42421 0 1586294 -390.42421 -390.42421 -0.0044752677 -0.0054376229 -0.0017005249 -0.0062876553 -390.42421 0 Loop time of 0.536418 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420573291 -390.424211824 -390.424211824 Force two-norm initial, final = 0.587406 1.3066e-05 Force max component initial, final = 0.555555 7.58745e-06 Final line search alpha, max atom move = 1 7.58745e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41809 | 0.41809 | 0.41809 | 0.0 | 77.94 Neigh | 0.044683 | 0.044683 | 0.044683 | 0.0 | 8.33 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 3.59 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.14 Other | | 0.05351 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586294 -390.45641 -390.45641 -203.05408 -80.046322 -44.487672 -484.62825 -390.45641 0 1586300 -390.45859 -390.45859 -230.77397 -303.50073 -312.95262 -75.868569 -390.45859 0 1586400 -390.45982 -390.45982 -30.918242 -34.222505 -32.150967 -26.381253 -390.45982 0 1586500 -390.45991 -390.45991 0.72964844 2.2940104 -1.7294939 1.6244288 -390.45991 0 1586600 -390.45992 -390.45992 0.36296814 0.45753475 0.41500362 0.21636605 -390.45992 0 1586700 -390.45992 -390.45992 -0.073921284 -0.065690229 -0.1375656 -0.01850802 -390.45992 0 1586800 -390.45992 -390.45992 -0.26984172 -0.43172662 -0.19684079 -0.18095774 -390.45992 0 1586900 -390.45992 -390.45992 -0.067141699 -0.12632398 -0.011182462 -0.063918653 -390.45992 0 1587000 -390.45992 -390.45992 -0.016645639 -0.0071322351 -0.030077237 -0.012727445 -390.45992 0 1587051 -390.45992 -390.45992 -0.0010662896 -0.0014633733 0.00079944233 -0.0025349376 -390.45992 0 Loop time of 0.596543 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.456414872 -390.459915778 -390.459915778 Force two-norm initial, final = 0.612776 4.7944e-06 Force max component initial, final = 0.584338 3.05755e-06 Final line search alpha, max atom move = 1 3.05755e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4663 | 0.4663 | 0.4663 | 0.0 | 78.17 Neigh | 0.047124 | 0.047124 | 0.047124 | 0.0 | 7.90 Comm | 0.021272 | 0.021272 | 0.021272 | 0.0 | 3.57 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.14 Other | | 0.06089 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587051 -390.49149 -390.49149 -194.06423 -67.331974 -35.035486 -479.82524 -390.49149 0 1587100 -390.49448 -390.49448 9.8995542 8.476187 10.333729 10.888746 -390.49448 0 1587200 -390.49461 -390.49461 -3.0286179 -3.0395338 -2.4849844 -3.5613355 -390.49461 0 1587300 -390.49463 -390.49463 -1.8315994 -2.8363304 -1.0195486 -1.6389191 -390.49463 0 1587400 -390.49463 -390.49463 -0.43125105 -1.2911646 -0.13463924 0.13205072 -390.49463 0 1587500 -390.49463 -390.49463 2.4133689 2.8576355 2.2214817 2.1609895 -390.49463 0 1587600 -390.49463 -390.49463 -0.17470131 -0.16817732 -0.1850885 -0.17083809 -390.49463 0 1587700 -390.49463 -390.49463 -0.018725747 -0.049796317 -0.0058549379 -0.00052598488 -390.49463 0 1587800 -390.49463 -390.49463 0.00013721725 0.00264151 -0.0042903992 0.0020605409 -390.49463 0 1587900 -390.49463 -390.49463 -0.00063982681 -0.0004672824 -0.00069587741 -0.00075632062 -390.49463 0 1588000 -390.49463 -390.49463 -3.8089144e-05 -0.00028010315 -4.9483058e-05 0.00021531877 -390.49463 0 1588100 -390.49463 -390.49463 3.769064e-07 -7.4789397e-07 6.5493569e-07 1.2236775e-06 -390.49463 0 1588107 -390.49463 -390.49463 -6.9713752e-08 -1.8361425e-06 6.7798565e-07 9.4901558e-07 -390.49463 0 Loop time of 0.777216 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491487528 -390.494628301 -390.494628301 Force two-norm initial, final = 0.601506 4.01859e-09 Force max component initial, final = 0.57833 2.21191e-09 Final line search alpha, max atom move = 1 2.21191e-09 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62012 | 0.62012 | 0.62012 | 0.0 | 79.79 Neigh | 0.050195 | 0.050195 | 0.050195 | 0.0 | 6.46 Comm | 0.027182 | 0.027182 | 0.027182 | 0.0 | 3.50 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.14 Other | | 0.07847 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588107 -390.51988 -390.51988 -148.37332 -50.723863 -19.165483 -375.23063 -390.51988 0 1588200 -390.52163 -390.52163 -6.8703816 -0.58720279 -8.453042 -11.5709 -390.52163 0 1588300 -390.52166 -390.52166 1.2178411 1.4927942 0.88433206 1.276397 -390.52166 0 1588400 -390.52166 -390.52166 -0.079786615 -0.056829503 -0.073164187 -0.10936615 -390.52166 0 1588500 -390.52166 -390.52166 0.25541876 0.26898771 0.35124202 0.14602655 -390.52166 0 1588600 -390.52166 -390.52166 0.056172987 -0.0084973019 0.060894616 0.11612165 -390.52166 0 1588700 -390.52166 -390.52166 0.032040696 0.004194465 0.067870828 0.024056795 -390.52166 0 1588800 -390.52166 -390.52166 0.078661091 -0.024966242 0.14061223 0.12033729 -390.52166 0 1588900 -390.52166 -390.52166 0.0041947146 0.024619928 -0.017230712 0.0051949281 -390.52166 0 1589000 -390.52166 -390.52166 -2.5880906e-05 -0.00030964061 0.0013271139 -0.001095116 -390.52166 0 1589100 -390.52166 -390.52166 -0.0002292911 -0.00034540933 0.00012293207 -0.00046539604 -390.52166 0 1589200 -390.52166 -390.52166 -9.6442833e-07 3.2220472e-05 -8.121961e-06 -2.6991796e-05 -390.52166 0 1589300 -390.52166 -390.52166 -4.1446064e-09 -5.8813186e-09 -6.4847523e-09 -6.7748238e-11 -390.52166 0 1589400 -390.52166 -390.52166 1.5196137e-09 5.7555328e-09 -7.2987796e-09 6.102088e-09 -390.52166 0 1589433 -390.52166 -390.52166 2.0063899e-09 1.6158453e-09 1.1682812e-09 3.2350432e-09 -390.52166 0 Loop time of 0.939638 on 1 procs for 1326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519877753 -390.521664729 -390.521664729 Force two-norm initial, final = 0.468834 4.72899e-12 Force max component initial, final = 0.452113 3.89884e-12 Final line search alpha, max atom move = 1 3.89884e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77005 | 0.77005 | 0.77005 | 0.0 | 81.95 Neigh | 0.038904 | 0.038904 | 0.038904 | 0.0 | 4.14 Comm | 0.031834 | 0.031834 | 0.031834 | 0.0 | 3.39 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.03 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.14 Other | | 0.09723 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589433 -390.53485 -390.53485 -76.698392 -31.669262 1.9071651 -200.33308 -390.53485 0 1589500 -390.53525 -390.53525 5.8520189 -6.1737172 6.2369155 17.492858 -390.53525 0 1589600 -390.53528 -390.53528 0.99914203 0.66171533 1.1321134 1.2035973 -390.53528 0 1589700 -390.53529 -390.53529 -0.87865845 -1.1619729 -1.1464827 -0.32751979 -390.53529 0 1589800 -390.53529 -390.53529 0.1357062 0.017144808 0.17183428 0.2181395 -390.53529 0 1589900 -390.53529 -390.53529 -0.12292441 0.012403636 -0.097622814 -0.28355404 -390.53529 0 1589991 -390.53529 -390.53529 0.01062414 0.0073592164 0.009555666 0.014957537 -390.53529 0 Loop time of 0.418742 on 1 procs for 558 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.534850705 -390.53528808 -390.53528808 Force two-norm initial, final = 0.249719 2.84311e-05 Force max component initial, final = 0.241318 1.80202e-05 Final line search alpha, max atom move = 1 1.80202e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32951 | 0.32951 | 0.32951 | 0.0 | 78.69 Neigh | 0.03157 | 0.03157 | 0.03157 | 0.0 | 7.54 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 3.53 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.14 Other | | 0.04219 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589991 -390.53264 -390.53264 -12.821123 -31.691788 7.9227626 -14.694342 -390.53264 0 1590000 -390.53265 -390.53265 0.99690575 1.9314284 -0.17419209 1.233481 -390.53265 0 1590100 -390.53265 -390.53265 0.015979019 -0.042807558 -0.013634633 0.10437925 -390.53265 0 1590172 -390.53265 -390.53265 0.0031534141 0.0058001859 0.0031596632 0.00050039318 -390.53265 0 Loop time of 0.137177 on 1 procs for 181 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532640068 -390.532646835 -390.532646835 Force two-norm initial, final = 0.0441602 1.3989e-05 Force max component initial, final = 0.0381708 6.98623e-06 Final line search alpha, max atom move = 1 6.98623e-06 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11513 | 0.11513 | 0.11513 | 0.0 | 83.93 Neigh | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 1.71 Comm | 0.00454 | 0.00454 | 0.00454 | 0.0 | 3.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.03 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.14 Other | | 0.01492 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590172 -390.51581 -390.51581 21.16285 -67.161309 -23.663522 154.31338 -390.51581 0 1590200 -390.51618 -390.51618 -6.4179843 -5.2993382 -3.2622856 -10.692329 -390.51618 0 1590300 -390.51622 -390.51622 -0.77242156 -1.4108131 -0.79052862 -0.11592293 -390.51622 0 1590400 -390.51622 -390.51622 0.24809633 0.42693718 -0.35103179 0.66838358 -390.51622 0 1590500 -390.51622 -390.51622 -0.090053732 -0.13798346 -0.041149301 -0.091028435 -390.51622 0 1590600 -390.51622 -390.51622 -0.16412477 -0.37174904 -0.079798359 -0.040826897 -390.51622 0 1590667 -390.51622 -390.51622 -0.027135224 -0.035776354 -0.012338645 -0.033290673 -390.51622 0 Loop time of 0.38501 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515806001 -390.516224027 -390.516224027 Force two-norm initial, final = 0.214006 6.45638e-05 Force max component initial, final = 0.18586 4.30993e-05 Final line search alpha, max atom move = 1 4.30993e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30529 | 0.30529 | 0.30529 | 0.0 | 79.29 Neigh | 0.025562 | 0.025562 | 0.025562 | 0.0 | 6.64 Comm | 0.013741 | 0.013741 | 0.013741 | 0.0 | 3.57 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.13 Other | | 0.03981 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590667 -390.48888 -390.48888 94.620549 -30.637328 2.1386623 312.36031 -390.48888 0 1590700 -390.49016 -390.49016 -11.424905 -1.2828233 -29.021697 -3.9701949 -390.49016 0 1590800 -390.49029 -390.49029 -0.98239799 -3.4673142 0.78591118 -0.26579095 -390.49029 0 1590900 -390.4903 -390.4903 0.15661225 0.040225299 0.31577325 0.1138382 -390.4903 0 1591000 -390.4903 -390.4903 0.81688909 0.85732711 1.3231238 0.27021633 -390.4903 0 1591100 -390.4903 -390.4903 -0.36095215 -0.76095125 -0.26808581 -0.053819405 -390.4903 0 1591200 -390.4903 -390.4903 -0.04472213 -0.044068981 -0.10255297 0.012455559 -390.4903 0 1591299 -390.4903 -390.4903 -0.0097619936 0.00087588421 -0.015899512 -0.014262353 -390.4903 0 Loop time of 0.497352 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488882021 -390.490302472 -390.490302472 Force two-norm initial, final = 0.394371 2.95785e-05 Force max component initial, final = 0.376236 1.91552e-05 Final line search alpha, max atom move = 1 1.91552e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38857 | 0.38857 | 0.38857 | 0.0 | 78.13 Neigh | 0.039835 | 0.039835 | 0.039835 | 0.0 | 8.01 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 3.55 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.14 Other | | 0.05048 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591299 -390.45749 -390.45749 116.13461 -0.50094195 -9.706505 358.61128 -390.45749 0 1591300 -390.45758 -390.45758 -166.36279 -235.9242 -226.37965 -36.784534 -390.45758 0 1591400 -390.45967 -390.45967 4.7545248 -11.492037 1.5739653 24.181647 -390.45967 0 1591500 -390.45971 -390.45971 4.1268076 3.2568817 4.5360408 4.5875002 -390.45971 0 1591600 -390.45971 -390.45971 0.67119469 0.22768406 1.1193107 0.66658934 -390.45971 0 1591700 -390.45971 -390.45971 -0.10574679 -0.091158138 -0.1334593 -0.092622927 -390.45971 0 1591800 -390.45971 -390.45971 0.0025637964 0.0041286889 0.0025639271 0.00099877314 -390.45971 0 1591900 -390.45971 -390.45971 -0.0019051592 -0.0033792187 0.00062862553 -0.0029648845 -390.45971 0 1592000 -390.45971 -390.45971 -0.0012493014 -0.00080583452 -0.00056723962 -0.0023748301 -390.45971 0 1592100 -390.45971 -390.45971 1.8418642e-05 5.3423971e-06 1.9832479e-05 3.0081051e-05 -390.45971 0 1592200 -390.45971 -390.45971 2.8187043e-07 2.4495195e-07 4.9030503e-07 1.1035431e-07 -390.45971 0 1592300 -390.45971 -390.45971 -1.392031e-08 -1.1897066e-08 -1.5321228e-08 -1.4542635e-08 -390.45971 0 1592313 -390.45971 -390.45971 1.4292505e-07 9.6323958e-08 2.2970244e-07 1.0274876e-07 -390.45971 0 Loop time of 0.740988 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457493185 -390.45971194 -390.45971194 Force two-norm initial, final = 0.452748 3.25668e-10 Force max component initial, final = 0.432015 2.76811e-10 Final line search alpha, max atom move = 1 2.76811e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59284 | 0.59284 | 0.59284 | 0.0 | 80.01 Neigh | 0.044044 | 0.044044 | 0.044044 | 0.0 | 5.94 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 3.52 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.14 Other | | 0.07676 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 125 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592313 -390.42655 -390.42655 135.15898 42.213189 -13.339305 376.60307 -390.42655 0 1592400 -390.42895 -390.42895 5.4593974 -12.712957 5.5387048 23.552444 -390.42895 0 1592500 -390.42899 -390.42899 0.46757665 -8.0629465 1.4984139 7.9672625 -390.42899 0 1592600 -390.42902 -390.42902 8.4042209 13.622515 7.6972038 3.8929441 -390.42902 0 1592700 -390.42902 -390.42902 -0.23424076 0.12062239 -0.30237433 -0.52097034 -390.42902 0 1592800 -390.42903 -390.42903 -0.8409054 0.42282096 -1.1423395 -1.8031977 -390.42903 0 1592900 -390.42903 -390.42903 0.16688521 0.33277486 0.22702396 -0.059143177 -390.42903 0 1593000 -390.42903 -390.42903 -0.035732939 -0.022792829 -0.077575847 -0.0068301423 -390.42903 0 1593100 -390.42903 -390.42903 0.00927353 0.009839263 0.0090708703 0.0089104567 -390.42903 0 1593200 -390.42903 -390.42903 0.017904598 0.023890333 0.0098203386 0.020003123 -390.42903 0 1593300 -390.42903 -390.42903 0.0023487691 -0.0045046484 0.0075504394 0.0040005162 -390.42903 0 1593400 -390.42903 -390.42903 0.027913788 0.024280748 0.0037247079 0.055735908 -390.42903 0 1593500 -390.42903 -390.42903 0.0011877572 0.00077005139 -0.00039660881 0.003189829 -390.42903 0 1593600 -390.42903 -390.42903 0.0022455729 0.00036773863 0.0049288268 0.0014401533 -390.42903 0 1593700 -390.42903 -390.42903 0.0017332835 0.002135307 0.00098508104 0.0020794623 -390.42903 0 1593800 -390.42903 -390.42903 1.1215768e-05 1.0547673e-05 1.4526906e-05 8.5727232e-06 -390.42903 0 1593900 -390.42903 -390.42903 -9.767457e-10 5.0767963e-10 -6.3355597e-09 2.897643e-09 -390.42903 0 1593922 -390.42903 -390.42903 1.8270854e-10 -3.802884e-09 -3.2365763e-09 7.5875859e-09 -390.42903 0 Loop time of 1.2261 on 1 procs for 1609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426552034 -390.429028573 -390.429028573 Force two-norm initial, final = 0.479085 2.95318e-11 Force max component initial, final = 0.453792 9.14065e-12 Final line search alpha, max atom move = 1 9.14065e-12 Iterations, force evaluations = 1609 3218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92587 | 0.92587 | 0.92587 | 0.0 | 75.51 Neigh | 0.13332 | 0.13332 | 0.13332 | 0.0 | 10.87 Comm | 0.045801 | 0.045801 | 0.045801 | 0.0 | 3.74 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.13 Other | | 0.1192 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 384 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593922 -390.39945 -390.39945 152.52061 95.99891 -9.0800386 370.64295 -390.39945 0 1594000 -390.4018 -390.4018 -5.2356099 -2.3499697 -5.9453402 -7.4115197 -390.4018 0 1594100 -390.40186 -390.40186 2.1495998 0.52848001 1.957954 3.9623653 -390.40186 0 1594200 -390.40188 -390.40188 -0.052144353 -0.059669486 -0.13345801 0.036694439 -390.40188 0 1594300 -390.40188 -390.40188 1.4796436 4.8566561 0.26969592 -0.68742108 -390.40188 0 1594400 -390.40188 -390.40188 -0.081258755 -0.1189843 -0.12140244 -0.003389527 -390.40188 0 1594500 -390.40188 -390.40188 0.5164548 0.8201799 -0.0530414 0.7822259 -390.40188 0 1594600 -390.40188 -390.40188 0.16855822 -0.16165931 0.29115453 0.37617943 -390.40188 0 1594675 -390.40188 -390.40188 0.00037129033 -0.0012886409 0.00098656261 0.0014159493 -390.40188 0 Loop time of 0.590051 on 1 procs for 753 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399453513 -390.40188023 -390.40188023 Force two-norm initial, final = 0.482375 3.54701e-06 Force max component initial, final = 0.446733 1.70632e-06 Final line search alpha, max atom move = 1 1.70632e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44665 | 0.44665 | 0.44665 | 0.0 | 75.70 Neigh | 0.063565 | 0.063565 | 0.063565 | 0.0 | 10.77 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 3.69 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.15 Other | | 0.05702 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 179 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594675 -390.37893 -390.37893 169.91216 156.87144 0.67909174 352.18593 -390.37893 0 1594700 -390.38073 -390.38073 -77.85153 -99.476158 -136.35812 2.2796823 -390.38073 0 1594800 -390.38104 -390.38104 3.7971632 9.9771654 3.1049106 -1.6905864 -390.38104 0 1594900 -390.38108 -390.38108 0.19627687 0.9710553 0.050566421 -0.43279112 -390.38108 0 1595000 -390.38108 -390.38108 0.55200334 -2.3890883 0.79432078 3.2507775 -390.38108 0 1595100 -390.38108 -390.38108 -0.13482498 -0.061899098 -0.13584487 -0.20673098 -390.38108 0 1595200 -390.38108 -390.38108 -0.18012817 -0.29707379 -0.084132904 -0.15917781 -390.38108 0 1595300 -390.38108 -390.38108 0.11041137 -0.057525664 0.25018599 0.13857378 -390.38108 0 1595400 -390.38108 -390.38108 0.018580544 0.036816522 0.038749311 -0.019824203 -390.38108 0 1595500 -390.38108 -390.38108 -0.0087884591 -0.0088213638 -0.010549115 -0.0069948985 -390.38108 0 1595600 -390.38108 -390.38108 -0.00094630242 0.0033200785 -0.0018240604 -0.0043349253 -390.38108 0 1595673 -390.38108 -390.38108 0.0010679858 -0.0014499085 0.0015259039 0.0031279619 -390.38108 0 Loop time of 0.772809 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378928574 -390.381082007 -390.381082007 Force two-norm initial, final = 0.48258 7.46696e-06 Force max component initial, final = 0.424623 3.77087e-06 Final line search alpha, max atom move = 1 3.77087e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59117 | 0.59117 | 0.59117 | 0.0 | 76.50 Neigh | 0.076363 | 0.076363 | 0.076363 | 0.0 | 9.88 Comm | 0.028191 | 0.028191 | 0.028191 | 0.0 | 3.65 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.03 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.14 Other | | 0.07579 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 Neighbor list builds = 200 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595673 -390.36531 -390.36531 110.24317 71.033002 -19.368762 279.06528 -390.36531 0 1595700 -390.3664 -390.3664 9.2608693 10.706078 15.670664 1.4058658 -390.3664 0 1595800 -390.36664 -390.36664 5.9142061 -2.6023806 9.5839008 10.761098 -390.36664 0 1595900 -390.36667 -390.36667 -1.9344849 0.062700763 -2.7266357 -3.1395197 -390.36667 0 1596000 -390.36667 -390.36667 -0.18257415 -0.8430715 0.041160523 0.25418854 -390.36667 0 1596100 -390.36667 -390.36667 0.55222786 0.59390417 0.55795835 0.50482105 -390.36667 0 1596200 -390.36667 -390.36667 0.060637509 -0.014126673 0.26219075 -0.066151549 -390.36667 0 1596300 -390.36667 -390.36667 -0.012666043 -0.019825084 -0.028652745 0.010479699 -390.36667 0 1596400 -390.36667 -390.36667 0.0075353734 0.010270596 -0.0023991598 0.014734684 -390.36667 0 1596500 -390.36667 -390.36667 -0.0011728051 -0.0033400484 -0.00253791 0.0023595431 -390.36667 0 1596550 -390.36667 -390.36667 0.00040181005 5.1939916e-05 1.2468891e-05 0.0011410213 -390.36667 0 Loop time of 0.687923 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36531248 -390.36667404 -390.36667404 Force two-norm initial, final = 0.361447 1.77993e-06 Force max component initial, final = 0.336587 1.37601e-06 Final line search alpha, max atom move = 1 1.37601e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53296 | 0.53296 | 0.53296 | 0.0 | 77.47 Neigh | 0.060392 | 0.060392 | 0.060392 | 0.0 | 8.78 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 3.58 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.14 Other | | 0.06881 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596550 -390.35566 -390.35566 118.04448 100.2543 -9.2527122 263.13185 -390.35566 0 1596600 -390.35651 -390.35651 -11.881621 -11.62725 -23.909793 -0.10781871 -390.35651 0 1596700 -390.35659 -390.35659 1.5472453 3.170876 0.77968779 0.69117199 -390.35659 0 1596800 -390.35661 -390.35661 0.2637467 -1.5641188 2.7978357 -0.44247681 -390.35661 0 1596900 -390.35661 -390.35661 1.0249386 -0.16641736 2.9746053 0.26662791 -390.35661 0 1597000 -390.35661 -390.35661 0.1235987 0.11555292 0.12999234 0.12525085 -390.35661 0 1597100 -390.35661 -390.35661 0.30392657 0.080498519 0.64427435 0.18700684 -390.35661 0 1597200 -390.35661 -390.35661 -0.12904496 -0.26908268 -0.060652384 -0.057399815 -390.35661 0 1597300 -390.35661 -390.35661 0.012729172 0.010205528 0.02041881 0.0075631787 -390.35661 0 1597400 -390.35661 -390.35661 0.0042172383 0.005129706 0.0052560403 0.0022659688 -390.35661 0 1597500 -390.35661 -390.35661 0.0035903506 0.0015398827 0.0040849162 0.005146253 -390.35661 0 1597600 -390.35661 -390.35661 0.0048709369 0.0052791132 0.0019739639 0.0073597336 -390.35661 0 1597700 -390.35661 -390.35661 0.00221252 0.0026322052 0.0010769817 0.0029283731 -390.35661 0 1597797 -390.35661 -390.35661 -0.0017678152 -0.0046772557 -0.0015802381 0.00095404825 -390.35661 0 Loop time of 0.927244 on 1 procs for 1247 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355656538 -390.356607048 -390.356607048 Force two-norm initial, final = 0.349499 6.18809e-06 Force max component initial, final = 0.31746 5.6441e-06 Final line search alpha, max atom move = 1 5.6441e-06 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75812 | 0.75812 | 0.75812 | 0.0 | 81.76 Neigh | 0.038687 | 0.038687 | 0.038687 | 0.0 | 4.17 Comm | 0.031341 | 0.031341 | 0.031341 | 0.0 | 3.38 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.03 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.15 Other | | 0.09748 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597797 -390.35093 -390.35093 132.69336 149.66456 5.8888064 242.52673 -390.35093 0 1597800 -390.35097 -390.35097 55.965805 44.37134 106.49247 17.033602 -390.35097 0 1597900 -390.3516 -390.3516 19.792896 23.774654 14.993057 20.610978 -390.3516 0 1598000 -390.35163 -390.35163 4.2709725 2.6133377 8.0266445 2.1729352 -390.35163 0 1598100 -390.35163 -390.35163 0.87262656 0.090395637 1.7235494 0.80393468 -390.35163 0 1598200 -390.35164 -390.35164 -0.37746683 -0.72021168 0.37791315 -0.79010195 -390.35164 0 1598300 -390.35164 -390.35164 -0.059155549 -0.0056306396 -0.065254262 -0.10658174 -390.35164 0 1598400 -390.35164 -390.35164 0.018784321 0.019437975 0.025164221 0.011750768 -390.35164 0 1598500 -390.35164 -390.35164 -0.00055944951 6.3400945e-05 -0.0018504649 0.00010871539 -390.35164 0 1598600 -390.35164 -390.35164 0.00013339552 0.00012620299 0.00022862536 4.5358216e-05 -390.35164 0 1598700 -390.35164 -390.35164 1.0738631e-05 -2.3193132e-05 4.3265486e-05 1.2143539e-05 -390.35164 0 1598800 -390.35164 -390.35164 7.1023082e-07 8.1431973e-07 3.0164089e-07 1.0147318e-06 -390.35164 0 1598897 -390.35164 -390.35164 5.3942107e-07 6.6896892e-07 5.2624714e-07 4.2304716e-07 -390.35164 0 Loop time of 0.813928 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350930678 -390.351637277 -390.351637277 Force two-norm initial, final = 0.350239 1.15466e-09 Force max component initial, final = 0.292665 8.07398e-10 Final line search alpha, max atom move = 1 8.07398e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65382 | 0.65382 | 0.65382 | 0.0 | 80.33 Neigh | 0.045922 | 0.045922 | 0.045922 | 0.0 | 5.64 Comm | 0.028285 | 0.028285 | 0.028285 | 0.0 | 3.48 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.14 Other | | 0.08451 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598897 -390.35061 -390.35061 51.033536 100.0869 -11.291002 64.304712 -390.35061 0 1598900 -390.35062 -390.35062 29.550126 -16.698378 90.640517 14.708239 -390.35062 0 1599000 -390.35071 -390.35071 -5.5697771 -3.3645628 -10.617262 -2.7275065 -390.35071 0 1599100 -390.35072 -390.35072 -0.11296277 -0.26032473 0.26008401 -0.33864759 -390.35072 0 1599200 -390.35072 -390.35072 -0.088483152 0.070834487 -0.36786285 0.031578907 -390.35072 0 1599300 -390.35072 -390.35072 0.15664986 0.14197214 0.27178964 0.056187817 -390.35072 0 1599400 -390.35072 -390.35072 -0.058070358 -0.011834839 -0.024682499 -0.13769374 -390.35072 0 1599500 -390.35072 -390.35072 0.015826689 -0.024588233 -0.0036994362 0.075767735 -390.35072 0 1599600 -390.35072 -390.35072 -0.00035484492 -8.8826554e-05 -0.0010359869 6.0278742e-05 -390.35072 0 1599611 -390.35072 -390.35072 8.1977656e-05 0.00082879272 0.00016776251 -0.00075062226 -390.35072 0 Loop time of 0.49158 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350610743 -390.350718247 -390.350718247 Force two-norm initial, final = 0.147372 1.39297e-06 Force max component initial, final = 0.120811 1.00038e-06 Final line search alpha, max atom move = 1 1.00038e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40413 | 0.40413 | 0.40413 | 0.0 | 82.21 Neigh | 0.017774 | 0.017774 | 0.017774 | 0.0 | 3.62 Comm | 0.016675 | 0.016675 | 0.016675 | 0.0 | 3.39 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.22 Other | | 0.05178 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599611 -390.34999 -390.34999 -1.595528 4.3101448 -12.781923 3.6851941 -390.34999 0 1599700 -390.34999 -390.34999 -0.052589803 0.022954349 -0.16341088 -0.017312877 -390.34999 0 1599800 -390.34999 -390.34999 0.0025310364 0.006858467 0.01309368 -0.012359038 -390.34999 0 1599900 -390.34999 -390.34999 0.0040000077 0.0064082763 -0.004381072 0.0099728187 -390.34999 0 1600000 -390.34999 -390.34999 -0.00040660813 -0.00216216 0.0018087446 -0.00086640898 -390.34999 0 1600005 -390.34999 -390.34999 0.0017619806 0.0034694694 -0.00045941182 0.0022758841 -390.34999 0 Loop time of 0.263787 on 1 procs for 394 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349988495 -390.349990258 -390.349990258 Force two-norm initial, final = 0.0175001 5.05596e-06 Force max component initial, final = 0.0154299 4.18819e-06 Final line search alpha, max atom move = 1 4.18819e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22372 | 0.22372 | 0.22372 | 0.0 | 84.81 Neigh | 0.0021067 | 0.0021067 | 0.0021067 | 0.0 | 0.80 Comm | 0.0086932 | 0.0086932 | 0.0086932 | 0.0 | 3.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.14 Other | | 0.02881 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600005 -390.34876 -390.34876 -13.539107 3.386721 -7.9973563 -36.006685 -390.34876 0 1600100 -390.34879 -390.34879 -0.71244693 -1.2360001 0.37886547 -1.2802062 -390.34879 0 1600200 -390.34879 -390.34879 -0.22273957 -0.24325012 -0.060507113 -0.36446148 -390.34879 0 1600300 -390.3488 -390.3488 0.11699103 0.21647175 -0.016601228 0.15110258 -390.3488 0 1600400 -390.3488 -390.3488 9.3176215e-06 0.0023450773 -0.0051648675 0.0028477431 -390.3488 0 1600500 -390.3488 -390.3488 -0.018867567 0.017079079 -0.021657516 -0.052024265 -390.3488 0 1600600 -390.3488 -390.3488 -0.0042083592 -0.0008915313 -0.0084610413 -0.003272505 -390.3488 0 1600623 -390.3488 -390.3488 0.0054441887 -0.0005939531 0.002465017 0.014461502 -390.3488 0 Loop time of 0.418847 on 1 procs for 618 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348762968 -390.348795109 -390.348795109 Force two-norm initial, final = 0.0468366 1.87241e-05 Force max component initial, final = 0.0434661 1.74578e-05 Final line search alpha, max atom move = 1 1.74578e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34907 | 0.34907 | 0.34907 | 0.0 | 83.34 Neigh | 0.010245 | 0.010245 | 0.010245 | 0.0 | 2.45 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 3.34 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.15 Other | | 0.04481 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600623 -390.34965 -390.34965 -95.896659 -155.24511 -11.295183 -121.14968 -390.34965 0 1600700 -390.34993 -390.34993 -6.3970442 -9.9138738 -1.5095629 -7.7676958 -390.34993 0 1600800 -390.34995 -390.34995 -32.968082 -41.976562 -26.79364 -30.134043 -390.34995 0 1600900 -390.34995 -390.34995 -1.3549421 -1.4300065 -0.89288658 -1.7419333 -390.34995 0 1601000 -390.34995 -390.34995 -0.21368495 1.9333562 -4.275261 1.70085 -390.34995 0 1601100 -390.34996 -390.34996 -0.16004343 -0.13620036 -0.11307346 -0.23085648 -390.34996 0 1601200 -390.34996 -390.34996 0.019474697 0.020290074 0.021314318 0.0168197 -390.34996 0 1601300 -390.34996 -390.34996 0.067626356 0.0048189263 0.085685789 0.11237435 -390.34996 0 1601400 -390.34996 -390.34996 0.010398074 0.016265392 -0.034590124 0.049518953 -390.34996 0 1601500 -390.34996 -390.34996 0.0063615683 -0.010404703 0.0069399228 0.022549485 -390.34996 0 1601571 -390.34996 -390.34996 -2.0471907e-05 2.0168768e-05 -7.0401942e-05 -1.1182546e-05 -390.34996 0 Loop time of 0.667334 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349650143 -390.349955506 -390.349955506 Force two-norm initial, final = 0.242857 1.56585e-07 Force max component initial, final = 0.187401 8.49636e-08 Final line search alpha, max atom move = 1 8.49636e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55895 | 0.55895 | 0.55895 | 0.0 | 83.76 Neigh | 0.012212 | 0.012212 | 0.012212 | 0.0 | 1.83 Comm | 0.022297 | 0.022297 | 0.022297 | 0.0 | 3.34 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.14 Other | | 0.07275 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601571 -390.35471 -390.35471 -83.302727 -106.1615 -5.5581383 -138.18854 -390.35471 0 1601600 -390.35509 -390.35509 -31.078456 -24.953176 -80.626796 12.344605 -390.35509 0 1601700 -390.35516 -390.35516 6.5637771 6.3147206 9.0758977 4.3007131 -390.35516 0 1601800 -390.35517 -390.35517 -0.10973032 3.6019658 -5.7741081 1.8429514 -390.35517 0 1601900 -390.35517 -390.35517 5.267257 1.8590715 5.3716272 8.5710722 -390.35517 0 1602000 -390.35518 -390.35518 -0.017803792 0.0029506413 -0.058672549 0.0023105309 -390.35518 0 1602100 -390.35518 -390.35518 -0.00057460593 -0.068976142 -0.086672946 0.15392527 -390.35518 0 1602200 -390.35518 -390.35518 -0.22713524 -0.099106339 -0.27063183 -0.31166755 -390.35518 0 1602300 -390.35518 -390.35518 0.013119641 0.031942231 0.046516442 -0.039099751 -390.35518 0 1602331 -390.35518 -390.35518 -0.0098701012 -0.0025419084 -0.014074879 -0.012993516 -390.35518 0 Loop time of 0.535704 on 1 procs for 760 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354710158 -390.355175735 -390.355175735 Force two-norm initial, final = 0.218783 3.65417e-05 Force max component initial, final = 0.166781 1.69833e-05 Final line search alpha, max atom move = 1 1.69833e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44792 | 0.44792 | 0.44792 | 0.0 | 83.61 Neigh | 0.010622 | 0.010622 | 0.010622 | 0.0 | 1.98 Comm | 0.018195 | 0.018195 | 0.018195 | 0.0 | 3.40 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.14 Other | | 0.05804 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602331 -390.36302 -390.36302 -77.607608 -65.865079 -4.7245041 -162.23324 -390.36302 0 1602400 -390.36361 -390.36361 5.1875184 10.525831 -3.6839008 8.7206245 -390.36361 0 1602500 -390.36363 -390.36363 -7.5529772 -5.9944621 -11.501183 -5.1632864 -390.36363 0 1602600 -390.36363 -390.36363 -0.25024501 -0.33328229 -0.16871794 -0.24873481 -390.36363 0 1602700 -390.36363 -390.36363 -1.6676331 -2.0298812 -1.9852749 -0.9877431 -390.36363 0 1602800 -390.36363 -390.36363 0.042033106 0.052770986 -0.010203307 0.083531639 -390.36363 0 1602900 -390.36363 -390.36363 -0.026200049 -0.040878693 -0.016177102 -0.021544352 -390.36363 0 1603000 -390.36363 -390.36363 -0.012231378 -0.013575739 -0.022854435 -0.00026396021 -390.36363 0 1603090 -390.36363 -390.36363 -0.0065684999 -0.0097842168 -0.0033666648 -0.0065546182 -390.36363 0 Loop time of 0.516865 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363021942 -390.363628933 -390.363628933 Force two-norm initial, final = 0.22385 1.4995e-05 Force max component initial, final = 0.195768 1.18055e-05 Final line search alpha, max atom move = 1 1.18055e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42027 | 0.42027 | 0.42027 | 0.0 | 81.31 Neigh | 0.024734 | 0.024734 | 0.024734 | 0.0 | 4.79 Comm | 0.017903 | 0.017903 | 0.017903 | 0.0 | 3.46 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.14 Other | | 0.05311 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603090 -390.37428 -390.37428 -110.84204 -110.20841 -19.374013 -202.94368 -390.37428 0 1603100 -390.37502 -390.37502 87.028029 110.94772 104.57361 45.562761 -390.37502 0 1603200 -390.3753 -390.3753 -1.6585993 -0.78105976 -2.1610785 -2.0336595 -390.3753 0 1603300 -390.37532 -390.37532 -0.9046385 -1.5573451 -0.83921265 -0.31735773 -390.37532 0 1603400 -390.37532 -390.37532 0.94664559 1.3982536 0.93089986 0.51078336 -390.37532 0 1603500 -390.37532 -390.37532 0.21432672 0.30172213 0.21433118 0.12692684 -390.37532 0 1603600 -390.37532 -390.37532 -0.051029258 -0.053087197 -0.028921472 -0.071079105 -390.37532 0 1603700 -390.37532 -390.37532 -0.015243629 -0.042066005 -0.010873207 0.0072083244 -390.37532 0 1603800 -390.37532 -390.37532 0.049786758 -0.03862376 0.058330695 0.12965334 -390.37532 0 1603900 -390.37532 -390.37532 0.00039734142 0.00070256819 0.00017325609 0.00031619999 -390.37532 0 1604000 -390.37532 -390.37532 3.2719523e-05 6.9316672e-07 -3.6963386e-05 0.00013442879 -390.37532 0 1604100 -390.37532 -390.37532 4.8417857e-05 0.00011340563 -2.8162461e-05 6.0010405e-05 -390.37532 0 1604200 -390.37532 -390.37532 7.5246396e-09 -9.2801904e-07 3.4127324e-07 6.0931971e-07 -390.37532 0 1604300 -390.37532 -390.37532 -1.0039923e-08 -8.5789483e-09 6.9266977e-09 -2.8467519e-08 -390.37532 0 1604355 -390.37532 -390.37532 -3.9112401e-10 -4.0849618e-10 -3.2332942e-10 -4.4154645e-10 -390.37532 0 Loop time of 0.856297 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374277875 -390.375324354 -390.375324354 Force two-norm initial, final = 0.294753 1.3064e-12 Force max component initial, final = 0.244863 5.32756e-13 Final line search alpha, max atom move = 1 5.32756e-13 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70332 | 0.70332 | 0.70332 | 0.0 | 82.13 Neigh | 0.033029 | 0.033029 | 0.033029 | 0.0 | 3.86 Comm | 0.02923 | 0.02923 | 0.02923 | 0.0 | 3.41 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.03 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.15 Other | | 0.08921 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604355 -390.39155 -390.39155 -117.58154 -116.03232 -21.083181 -215.62912 -390.39155 0 1604400 -390.39277 -390.39277 28.448634 37.618218 16.829738 30.897947 -390.39277 0 1604500 -390.39288 -390.39288 -2.2635258 -2.7235616 -2.1790055 -1.8880103 -390.39288 0 1604600 -390.39289 -390.39289 -0.36011801 -1.4594279 0.64608103 -0.26700716 -390.39289 0 1604700 -390.39289 -390.39289 1.9472555 1.4192151 2.7615977 1.6609537 -390.39289 0 1604800 -390.39289 -390.39289 0.095066306 -0.0059112352 0.41065579 -0.11954564 -390.39289 0 1604900 -390.39289 -390.39289 0.0082786061 0.077728227 -0.066461345 0.013568936 -390.39289 0 1605000 -390.39289 -390.39289 -0.045299826 -0.034482846 -0.048609326 -0.052807306 -390.39289 0 1605100 -390.39289 -390.39289 0.0090811162 -0.022397012 0.011716096 0.037924264 -390.39289 0 1605200 -390.39289 -390.39289 0.0014804861 0.0023226177 0.00063023321 0.0014886073 -390.39289 0 1605300 -390.39289 -390.39289 0.00056714579 0.00059158592 5.7724606e-05 0.0010521268 -390.39289 0 1605400 -390.39289 -390.39289 8.4898547e-05 1.2529996e-06 0.00013336082 0.00012008182 -390.39289 0 1605500 -390.39289 -390.39289 1.2201395e-06 1.7186803e-06 7.0746107e-07 1.2342772e-06 -390.39289 0 1605539 -390.39289 -390.39289 -1.5856623e-08 -6.4123142e-08 -3.5718732e-07 3.737406e-07 -390.39289 0 Loop time of 0.866043 on 1 procs for 1184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391552131 -390.392889183 -390.392889183 Force two-norm initial, final = 0.314517 9.7329e-10 Force max component initial, final = 0.260106 4.50842e-10 Final line search alpha, max atom move = 1 4.50842e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70284 | 0.70284 | 0.70284 | 0.0 | 81.15 Neigh | 0.040233 | 0.040233 | 0.040233 | 0.0 | 4.65 Comm | 0.029805 | 0.029805 | 0.029805 | 0.0 | 3.44 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.03 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.15 Other | | 0.09167 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605539 -390.41338 -390.41338 -88.621858 -55.221579 -10.480727 -200.16327 -390.41338 0 1605600 -390.41461 -390.41461 -18.264209 -46.901319 2.0333608 -9.9246694 -390.41461 0 1605700 -390.41466 -390.41466 1.3276032 1.3762468 3.7604973 -1.1539345 -390.41466 0 1605800 -390.41467 -390.41467 -0.45302457 0.41737736 -0.031156561 -1.7452945 -390.41467 0 1605900 -390.41467 -390.41467 0.048311628 0.013227241 0.050306642 0.081400999 -390.41467 0 1606000 -390.41467 -390.41467 -0.22079111 -0.19859061 0.021215586 -0.48499831 -390.41467 0 1606100 -390.41467 -390.41467 -0.033344118 -0.088291906 0.082830963 -0.094571411 -390.41467 0 1606200 -390.41467 -390.41467 0.019156553 0.026195678 -0.035605715 0.066879695 -390.41467 0 1606300 -390.41467 -390.41467 0.0080755921 0.0088647828 0.0059757949 0.0093861986 -390.41467 0 1606381 -390.41467 -390.41467 0.019949065 0.017974739 0.029264763 0.012607692 -390.41467 0 Loop time of 0.657765 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413382493 -390.414669235 -390.414669235 Force two-norm initial, final = 0.27272 4.49728e-05 Force max component initial, final = 0.241387 3.52807e-05 Final line search alpha, max atom move = 1 3.52807e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52291 | 0.52291 | 0.52291 | 0.0 | 79.50 Neigh | 0.041061 | 0.041061 | 0.041061 | 0.0 | 6.24 Comm | 0.023186 | 0.023186 | 0.023186 | 0.0 | 3.52 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.15 Other | | 0.06948 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606381 -390.4375 -390.4375 -90.737395 -26.044953 5.7727046 -251.93994 -390.4375 0 1606400 -390.43878 -390.43878 117.36966 49.535774 70.956203 231.617 -390.43878 0 1606500 -390.43936 -390.43936 -19.661702 -10.23975 -21.201734 -27.543621 -390.43936 0 1606600 -390.4394 -390.4394 -1.4366925 3.4703709 -4.1243567 -3.6560917 -390.4394 0 1606700 -390.43941 -390.43941 -0.53194315 -0.30102114 -0.11320847 -1.1815999 -390.43941 0 1606800 -390.43941 -390.43941 0.89949782 1.3388256 1.2038611 0.15580671 -390.43941 0 1606900 -390.43941 -390.43941 -1.0594774 -1.4014319 -0.11335937 -1.6636408 -390.43941 0 1607000 -390.43941 -390.43941 0.017672381 -0.4382597 0.51183752 -0.02056067 -390.43941 0 1607100 -390.43941 -390.43941 0.0032427756 0.0061940145 0.0076364241 -0.0041021117 -390.43941 0 1607200 -390.43941 -390.43941 0.0075638461 0.0051422829 0.0073838486 0.010165407 -390.43941 0 1607300 -390.43941 -390.43941 -0.0019667834 -0.0018938866 -0.0023746882 -0.0016317754 -390.43941 0 1607400 -390.43941 -390.43941 0.00011112563 8.9256135e-05 9.6192488e-05 0.00014792827 -390.43941 0 1607446 -390.43941 -390.43941 -7.8409566e-08 9.5710294e-06 -1.9452845e-05 9.6465874e-06 -390.43941 0 Loop time of 0.79874 on 1 procs for 1065 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437497054 -390.439414135 -390.439414135 Force two-norm initial, final = 0.322887 3.33153e-08 Force max component initial, final = 0.303773 2.34422e-08 Final line search alpha, max atom move = 1 2.34422e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61357 | 0.61357 | 0.61357 | 0.0 | 76.82 Neigh | 0.072793 | 0.072793 | 0.072793 | 0.0 | 9.11 Comm | 0.029794 | 0.029794 | 0.029794 | 0.0 | 3.73 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.13 Other | | 0.08131 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607446 -390.46562 -390.46562 -92.061791 5.0335693 10.774385 -291.99333 -390.46562 0 1607500 -390.46711 -390.46711 15.652259 39.197509 -16.124291 23.883559 -390.46711 0 1607600 -390.46725 -390.46725 0.87130171 1.7886729 0.019180004 0.8060522 -390.46725 0 1607700 -390.46726 -390.46726 0.96164905 1.4489001 1.3494042 0.086642843 -390.46726 0 1607800 -390.46726 -390.46726 -0.02756022 -0.052650901 -0.050118582 0.020088825 -390.46726 0 1607900 -390.46726 -390.46726 0.1239594 0.2588928 0.12515752 -0.01217211 -390.46726 0 1608000 -390.46726 -390.46726 -0.026527683 -0.080751371 0.083239978 -0.082071656 -390.46726 0 1608100 -390.46726 -390.46726 -0.012381786 -0.016252442 -0.016029783 -0.0048631325 -390.46726 0 1608134 -390.46726 -390.46726 -0.0077090944 -0.020640693 0.013538545 -0.016025136 -390.46726 0 Loop time of 0.543356 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465624916 -390.467257354 -390.467257354 Force two-norm initial, final = 0.366023 4.00607e-05 Force max component initial, final = 0.351951 2.48696e-05 Final line search alpha, max atom move = 1 2.48696e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43759 | 0.43759 | 0.43759 | 0.0 | 80.53 Neigh | 0.02582 | 0.02582 | 0.02582 | 0.0 | 4.75 Comm | 0.019552 | 0.019552 | 0.019552 | 0.0 | 3.60 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.15 Other | | 0.05941 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608134 -390.49195 -390.49195 -69.485039 33.71295 29.640942 -271.80901 -390.49195 0 1608200 -390.49298 -390.49298 4.1730538 -9.4340458 20.317207 1.6360003 -390.49298 0 1608300 -390.49304 -390.49304 3.3201647 1.7415245 8.6345377 -0.41556805 -390.49304 0 1608400 -390.49305 -390.49305 0.37558025 1.052369 -0.02466991 0.099041695 -390.49305 0 1608500 -390.49305 -390.49305 0.83672692 1.2426706 0.71402399 0.55348615 -390.49305 0 1608600 -390.49305 -390.49305 0.02936901 0.028571034 0.0206544 0.038881596 -390.49305 0 1608700 -390.49305 -390.49305 -0.014748324 -0.013732034 -0.025396664 -0.0051162754 -390.49305 0 1608703 -390.49305 -390.49305 -0.0091619996 -0.013491826 -0.018166171 0.0041719983 -390.49305 0 Loop time of 0.452344 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491948535 -390.493046366 -390.493046366 Force two-norm initial, final = 0.340765 3.41555e-05 Force max component initial, final = 0.327535 2.18843e-05 Final line search alpha, max atom move = 1 2.18843e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35326 | 0.35326 | 0.35326 | 0.0 | 78.10 Neigh | 0.034154 | 0.034154 | 0.034154 | 0.0 | 7.55 Comm | 0.016773 | 0.016773 | 0.016773 | 0.0 | 3.71 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.15 Other | | 0.04735 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608703 -390.5101 -390.5101 -54.234487 18.644951 16.882346 -198.23076 -390.5101 0 1608800 -390.51051 -390.51051 5.2130475 0.30014723 3.4413543 11.897641 -390.51051 0 1608900 -390.51052 -390.51052 -2.1923468 -2.5249644 -1.255829 -2.796247 -390.51052 0 1609000 -390.51052 -390.51052 -0.22353181 -0.13410711 -0.3248355 -0.21165283 -390.51052 0 1609100 -390.51052 -390.51052 0.20399244 0.0080223086 0.66006893 -0.056113924 -390.51052 0 1609200 -390.51052 -390.51052 -0.021115094 -0.026646967 -0.01806389 -0.018634424 -390.51052 0 1609277 -390.51052 -390.51052 0.0023563643 0.0030687502 0.0026872462 0.0013130964 -390.51052 0 Loop time of 0.398059 on 1 procs for 574 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510102171 -390.510516501 -390.510516501 Force two-norm initial, final = 0.244454 6.61092e-06 Force max component initial, final = 0.238832 3.69632e-06 Final line search alpha, max atom move = 1 3.69632e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.318 | 0.318 | 0.318 | 0.0 | 79.89 Neigh | 0.02433 | 0.02433 | 0.02433 | 0.0 | 6.11 Comm | 0.014093 | 0.014093 | 0.014093 | 0.0 | 3.54 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.15 Other | | 0.04094 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609277 -390.51396 -390.51396 -9.481388 2.6970004 -4.543325 -26.597839 -390.51396 0 1609300 -390.51397 -390.51397 -1.8277337 1.3077301 -2.5430794 -4.2478518 -390.51397 0 1609400 -390.51397 -390.51397 -0.89518359 -1.326035 -0.2265079 -1.1330079 -390.51397 0 1609500 -390.51397 -390.51397 0.0060267291 0.016506984 -0.00016489196 0.0017380952 -390.51397 0 1609600 -390.51397 -390.51397 -0.0032393434 0.0030020648 0.0014411345 -0.01416123 -390.51397 0 1609700 -390.51397 -390.51397 0.00038583117 0.00071929911 0.00016160231 0.00027659209 -390.51397 0 1609726 -390.51397 -390.51397 0.0023811702 0.0027773385 0.0030299117 0.0013362605 -390.51397 0 Loop time of 0.311563 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513958322 -390.513973142 -390.513973142 Force two-norm initial, final = 0.0354934 5.61227e-06 Force max component initial, final = 0.0320416 3.64998e-06 Final line search alpha, max atom move = 1 3.64998e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26226 | 0.26226 | 0.26226 | 0.0 | 84.17 Neigh | 0.0042536 | 0.0042536 | 0.0042536 | 0.0 | 1.37 Comm | 0.010301 | 0.010301 | 0.010301 | 0.0 | 3.31 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.15 Other | | 0.03419 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609726 -390.50189 -390.50189 66.078367 18.736759 15.972228 163.52612 -390.50189 0 1609800 -390.50247 -390.50247 -6.6222602 -13.327672 0.73530943 -7.2744186 -390.50247 0 1609900 -390.50248 -390.50248 -0.16439652 0.56898917 -0.28470192 -0.7774768 -390.50248 0 1610000 -390.50248 -390.50248 -0.3019758 -0.17315466 -0.27246894 -0.46030381 -390.50248 0 1610100 -390.50248 -390.50248 -0.13408183 -0.1823485 -0.10949595 -0.11040104 -390.50248 0 1610200 -390.50248 -390.50248 -0.01108204 -0.011513592 -0.0095599481 -0.012172579 -390.50248 0 1610300 -390.50248 -390.50248 -0.0017262058 0.0017486977 -0.0062361129 -0.00069120197 -390.50248 0 1610400 -390.50248 -390.50248 -0.00042768213 -3.9876829e-05 -0.0003585208 -0.00088464876 -390.50248 0 1610500 -390.50248 -390.50248 -0.00082427385 -0.00058263591 -0.0011466935 -0.00074349212 -390.50248 0 1610566 -390.50248 -390.50248 -0.0010430622 -0.0012383986 -0.00086792706 -0.0010228608 -390.50248 0 Loop time of 0.602256 on 1 procs for 840 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501887883 -390.502477795 -390.502477795 Force two-norm initial, final = 0.212075 2.51763e-06 Force max component initial, final = 0.196993 1.49214e-06 Final line search alpha, max atom move = 1 1.49214e-06 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48874 | 0.48874 | 0.48874 | 0.0 | 81.15 Neigh | 0.027102 | 0.027102 | 0.027102 | 0.0 | 4.50 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 3.51 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.15 Other | | 0.06422 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610566 -390.47727 -390.47727 112.37049 26.60457 27.062439 283.44446 -390.47727 0 1610600 -390.47888 -390.47888 7.5060486 27.205825 -19.038674 14.350995 -390.47888 0 1610700 -390.47901 -390.47901 9.5291688 6.8859091 12.753162 8.9484348 -390.47901 0 1610800 -390.47902 -390.47902 0.1846479 0.22131649 0.54587402 -0.21324681 -390.47902 0 1610900 -390.47902 -390.47902 0.88659907 1.4273094 0.56311438 0.66937337 -390.47902 0 1611000 -390.47902 -390.47902 0.058000537 0.13952744 -0.23601148 0.27048564 -390.47902 0 1611100 -390.47902 -390.47902 -0.34321274 -0.55634088 -0.33768531 -0.13561202 -390.47902 0 1611200 -390.47902 -390.47902 0.021771636 -0.022979939 0.021601306 0.066693541 -390.47902 0 1611300 -390.47902 -390.47902 0.045026594 0.030752416 -0.0039820066 0.10830937 -390.47902 0 1611400 -390.47902 -390.47902 0.0026743165 0.005362873 -0.0040416156 0.0067016921 -390.47902 0 1611420 -390.47902 -390.47902 0.016483571 0.01595591 0.01250735 0.020987454 -390.47902 0 Loop time of 0.624065 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477271814 -390.479023616 -390.479023616 Force two-norm initial, final = 0.364968 3.71756e-05 Force max component initial, final = 0.341495 2.5281e-05 Final line search alpha, max atom move = 1 2.5281e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49892 | 0.49892 | 0.49892 | 0.0 | 79.95 Neigh | 0.035894 | 0.035894 | 0.035894 | 0.0 | 5.75 Comm | 0.022058 | 0.022058 | 0.022058 | 0.0 | 3.53 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.14 Other | | 0.06612 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611420 -390.44587 -390.44587 136.69956 36.018953 30.946849 343.13289 -390.44587 0 1611500 -390.44843 -390.44843 -41.533563 -33.581582 -36.571374 -54.447734 -390.44843 0 1611600 -390.44851 -390.44851 0.8837208 -0.3442133 2.3089146 0.68646112 -390.44851 0 1611700 -390.44852 -390.44852 -0.12431096 -0.17129893 -0.11020266 -0.091431296 -390.44852 0 1611800 -390.44852 -390.44852 0.076472767 0.1110545 0.38131843 -0.26295463 -390.44852 0 1611900 -390.44852 -390.44852 0.042386262 0.094152334 0.14602584 -0.11301939 -390.44852 0 1612000 -390.44852 -390.44852 0.014112784 0.013756038 0.038611794 -0.010029481 -390.44852 0 1612100 -390.44852 -390.44852 0.0068136451 -0.0072119358 0.024811036 0.0028418353 -390.44852 0 1612200 -390.44852 -390.44852 -0.0058635757 -0.0056792243 -0.011015349 -0.00089615339 -390.44852 0 1612300 -390.44852 -390.44852 -0.00066593239 -0.00083484516 -0.0023645673 0.0012016153 -390.44852 0 1612400 -390.44852 -390.44852 -5.2672562e-05 -4.5624835e-05 -8.2161068e-05 -3.0231784e-05 -390.44852 0 1612500 -390.44852 -390.44852 3.0699179e-05 3.8374546e-05 2.9938606e-05 2.3784385e-05 -390.44852 0 1612600 -390.44852 -390.44852 1.2591998e-08 1.3773174e-08 -2.0591779e-08 4.4594599e-08 -390.44852 0 1612675 -390.44852 -390.44852 -9.8088562e-09 -4.1360188e-09 -1.4539424e-08 -1.0751126e-08 -390.44852 0 Loop time of 0.905749 on 1 procs for 1255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44587119 -390.448516206 -390.448516206 Force two-norm initial, final = 0.444217 2.33081e-11 Force max component initial, final = 0.413501 1.75272e-11 Final line search alpha, max atom move = 1 1.75272e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72576 | 0.72576 | 0.72576 | 0.0 | 80.13 Neigh | 0.050643 | 0.050643 | 0.050643 | 0.0 | 5.59 Comm | 0.031887 | 0.031887 | 0.031887 | 0.0 | 3.52 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.03 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.14 Other | | 0.09599 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612675 -390.41276 -390.41276 151.04987 50.335347 28.0124 374.80185 -390.41276 0 1612700 -390.41543 -390.41543 -156.27613 -149.08042 -235.06025 -84.687728 -390.41543 0 1612800 -390.41579 -390.41579 23.10291 18.619362 11.390369 39.298998 -390.41579 0 1612900 -390.41583 -390.41583 6.5746985 1.2817178 8.1548212 10.287556 -390.41583 0 1613000 -390.41585 -390.41585 -0.83655704 -0.81863859 -0.25862042 -1.4324121 -390.41585 0 1613100 -390.41585 -390.41585 -0.29579171 -0.30818925 -0.33369845 -0.24548744 -390.41585 0 1613200 -390.41585 -390.41585 -0.018264474 0.012920747 -0.036653302 -0.031060868 -390.41585 0 1613300 -390.41585 -390.41585 -0.13369258 -0.046930678 -0.33740028 -0.016746766 -390.41585 0 1613400 -390.41585 -390.41585 -0.068668022 -0.10328303 -0.060203659 -0.042517381 -390.41585 0 1613500 -390.41585 -390.41585 -0.094219615 -0.12770803 -0.057742933 -0.097207879 -390.41585 0 1613600 -390.41585 -390.41585 -0.0088463554 -0.0092688341 -0.0055145919 -0.01175564 -390.41585 0 1613700 -390.41585 -390.41585 -0.00062564935 -0.0011840672 -0.0017206531 0.0010277723 -390.41585 0 1613800 -390.41585 -390.41585 6.5333982e-06 -0.00019869024 9.7342747e-05 0.00012094769 -390.41585 0 1613900 -390.41585 -390.41585 -1.2202759e-06 -2.1618022e-06 -1.2403058e-06 -2.5871988e-07 -390.41585 0 1614000 -390.41585 -390.41585 6.25331e-08 1.0749581e-07 5.5077706e-08 2.5025779e-08 -390.41585 0 1614100 -390.41585 -390.41585 -7.2620153e-09 2.8655528e-08 -5.1375423e-09 -4.5304032e-08 -390.41585 0 1614126 -390.41585 -390.41585 9.3877433e-09 1.9205656e-08 5.7246259e-09 3.2329475e-09 -390.41585 0 Loop time of 1.0705 on 1 procs for 1451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412763214 -390.415846349 -390.415846349 Force two-norm initial, final = 0.485047 2.91254e-11 Force max component initial, final = 0.451786 2.31609e-11 Final line search alpha, max atom move = 1 2.31609e-11 Iterations, force evaluations = 1451 2902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84145 | 0.84145 | 0.84145 | 0.0 | 78.60 Neigh | 0.076985 | 0.076985 | 0.076985 | 0.0 | 7.19 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 3.60 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.03 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.14 Other | | 0.1117 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 192 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614126 -390.3828 -390.3828 128.31149 34.090771 -23.693141 374.53683 -390.3828 0 1614200 -390.38551 -390.38551 4.3215577 29.378689 0.29008647 -16.704102 -390.38551 0 1614300 -390.3856 -390.3856 -88.493733 -97.650565 -91.851792 -75.978841 -390.3856 0 1614400 -390.38562 -390.38562 -0.11017866 -0.01741937 -0.13721974 -0.17589687 -390.38562 0 1614500 -390.38562 -390.38562 0.21982032 -1.0496556 -1.4629582 3.1720748 -390.38562 0 1614600 -390.38562 -390.38562 -0.6159617 -0.85803713 -0.69183072 -0.29801726 -390.38562 0 1614700 -390.38562 -390.38562 0.33185792 0.26456803 0.51983398 0.21117174 -390.38562 0 1614800 -390.38562 -390.38562 -0.0075227783 -0.015980207 -0.0046566825 -0.0019314453 -390.38562 0 1614865 -390.38562 -390.38562 0.031837898 0.028998107 0.044639604 0.021875984 -390.38562 0 Loop time of 0.539288 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.382795687 -390.385618994 -390.385618994 Force two-norm initial, final = 0.480073 6.97313e-05 Force max component initial, final = 0.451626 5.3856e-05 Final line search alpha, max atom move = 1 5.3856e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41721 | 0.41721 | 0.41721 | 0.0 | 77.36 Neigh | 0.046185 | 0.046185 | 0.046185 | 0.0 | 8.56 Comm | 0.01993 | 0.01993 | 0.01993 | 0.0 | 3.70 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.14 Other | | 0.05509 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614865 -390.35883 -390.35883 157.01231 92.944081 -4.9686028 383.06144 -390.35883 0 1614900 -390.36111 -390.36111 -22.255705 1.2274502 -20.236135 -47.75843 -390.36111 0 1615000 -390.36154 -390.36154 1.8490121 10.864575 9.4854034 -14.802942 -390.36154 0 1615100 -390.3616 -390.3616 -5.4534713 -5.3860393 -4.2863935 -6.6879812 -390.3616 0 1615200 -390.36163 -390.36163 -0.33844483 -0.75022524 -0.19110576 -0.074003501 -390.36163 0 1615300 -390.36163 -390.36163 -0.18609696 -0.091107404 -0.1797995 -0.28738396 -390.36163 0 1615400 -390.36163 -390.36163 0.05847744 0.10793308 0.073489638 -0.0059904001 -390.36163 0 1615500 -390.36163 -390.36163 0.44122928 0.57369023 0.31181288 0.43818474 -390.36163 0 1615600 -390.36163 -390.36163 0.048769005 0.024336734 0.10976851 0.012201768 -390.36163 0 1615700 -390.36163 -390.36163 0.0023364492 -0.020791784 0.0096393854 0.018161746 -390.36163 0 1615781 -390.36163 -390.36163 0.0019890247 0.019089698 -0.0030113694 -0.010111254 -390.36163 0 Loop time of 0.731476 on 1 procs for 916 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358830856 -390.361628478 -390.361628478 Force two-norm initial, final = 0.497555 2.70636e-05 Force max component initial, final = 0.462064 2.30348e-05 Final line search alpha, max atom move = 1 2.30348e-05 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55084 | 0.55084 | 0.55084 | 0.0 | 75.31 Neigh | 0.079228 | 0.079228 | 0.079228 | 0.0 | 10.83 Comm | 0.027475 | 0.027475 | 0.027475 | 0.0 | 3.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.13 Other | | 0.07282 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 243 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615781 -390.37228 -390.37228 -157.26692 -80.821105 -71.028721 -319.95095 -390.37228 0 1615800 -390.37327 -390.37327 5.9259665 58.999795 -12.257991 -28.963904 -390.37327 0 1615900 -390.37349 -390.37349 -6.6089617 -2.854059 -8.0159022 -8.956924 -390.37349 0 1616000 -390.37355 -390.37355 -3.8893488 -0.51815759 -4.7759863 -6.3739025 -390.37355 0 1616100 -390.37355 -390.37355 0.7578208 1.4994307 0.76210968 0.011921998 -390.37355 0 1616200 -390.37356 -390.37356 -0.64545236 -0.9510044 -0.82518533 -0.16016734 -390.37356 0 1616300 -390.37356 -390.37356 0.072127741 0.083222848 0.047839508 0.085320867 -390.37356 0 1616400 -390.37356 -390.37356 0.031733399 -0.0089044544 -0.079174041 0.18327869 -390.37356 0 1616500 -390.37356 -390.37356 0.0010252628 0.029022059 -0.035059423 0.0091131526 -390.37356 0 1616600 -390.37356 -390.37356 0.0069729941 -0.0062939379 -0.0011675674 0.028380488 -390.37356 0 1616700 -390.37356 -390.37356 0.0062816312 0.0031861263 0.0019053686 0.013753399 -390.37356 0 1616800 -390.37356 -390.37356 0.0024084072 0.0020049029 -0.0037360435 0.0089563622 -390.37356 0 1616900 -390.37356 -390.37356 -0.0075397071 -0.020215397 0.0068636131 -0.0092673373 -390.37356 0 1617000 -390.37356 -390.37356 -0.0004346805 -0.00066042623 -0.00033159217 -0.00031202311 -390.37356 0 1617100 -390.37356 -390.37356 -3.9329951e-05 -4.4220134e-05 -4.8885233e-05 -2.4884484e-05 -390.37356 0 1617200 -390.37356 -390.37356 -9.2255398e-07 -2.2434e-06 -1.1845876e-07 -4.0580324e-07 -390.37356 0 1617300 -390.37356 -390.37356 9.2073926e-09 -1.877823e-10 1.1042143e-08 1.6767817e-08 -390.37356 0 1617400 -390.37356 -390.37356 -1.3222836e-09 -3.4640506e-10 6.4133602e-10 -4.2617818e-09 -390.37356 0 1617418 -390.37356 -390.37356 -7.0741364e-09 -9.5676271e-09 -2.3834972e-09 -9.2712848e-09 -390.37356 0 Loop time of 1.15401 on 1 procs for 1637 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372283679 -390.373555329 -390.373555329 Force two-norm initial, final = 0.416798 1.64446e-11 Force max component initial, final = 0.386079 1.15415e-11 Final line search alpha, max atom move = 1 1.15415e-11 Iterations, force evaluations = 1637 3274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94054 | 0.94054 | 0.94054 | 0.0 | 81.50 Neigh | 0.048753 | 0.048753 | 0.048753 | 0.0 | 4.22 Comm | 0.040292 | 0.040292 | 0.040292 | 0.0 | 3.49 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.03 Modify | 0.0016975 | 0.0016975 | 0.0016975 | 0.0 | 0.15 Other | | 0.1224 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617418 -390.35259 -390.35259 162.97254 122.34342 4.8063228 361.76788 -390.35259 0 1617500 -390.35481 -390.35481 29.266428 4.0298655 31.182423 52.586997 -390.35481 0 1617600 -390.35492 -390.35492 0.46635562 1.7557788 0.14828678 -0.50499877 -390.35492 0 1617700 -390.35493 -390.35493 0.93292052 0.13279425 1.6599863 1.0059811 -390.35493 0 1617800 -390.35493 -390.35493 1.2498706 0.98994051 1.5818535 1.1778178 -390.35493 0 1617900 -390.35493 -390.35493 -0.28332525 -0.37360044 -0.22983176 -0.24654355 -390.35493 0 1618000 -390.35493 -390.35493 -0.069767106 0.26879643 -0.18297211 -0.29512565 -390.35493 0 1618100 -390.35493 -390.35493 0.2344403 0.46956612 0.065335549 0.16841922 -390.35493 0 1618149 -390.35493 -390.35493 -0.0066153903 -0.0066396195 -0.017768213 0.004561662 -390.35493 0 Loop time of 0.570346 on 1 procs for 731 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352590117 -390.354927145 -390.354927145 Force two-norm initial, final = 0.479356 3.60644e-05 Force max component initial, final = 0.436409 2.14461e-05 Final line search alpha, max atom move = 1 2.14461e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41357 | 0.41357 | 0.41357 | 0.0 | 72.51 Neigh | 0.079701 | 0.079701 | 0.079701 | 0.0 | 13.97 Comm | 0.022115 | 0.022115 | 0.022115 | 0.0 | 3.88 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.13 Other | | 0.0541 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 Neighbor list builds = 208 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618149 -390.3399 -390.3399 116.58159 46.916294 -9.9167135 312.7452 -390.3399 0 1618200 -390.34118 -390.34118 -15.645232 13.795068 -17.028568 -43.702196 -390.34118 0 1618300 -390.34137 -390.34137 0.22403673 -26.277009 12.904905 14.044214 -390.34137 0 1618400 -390.3414 -390.3414 5.5649657 2.3636812 10.730205 3.6010104 -390.3414 0 1618500 -390.34143 -390.34143 0.65317385 0.47183089 0.80127998 0.68641068 -390.34143 0 1618600 -390.34143 -390.34143 -0.064870718 1.4565341 -0.70501786 -0.94612841 -390.34143 0 1618700 -390.34143 -390.34143 0.047809172 0.12026144 0.30165534 -0.27848927 -390.34143 0 1618800 -390.34143 -390.34143 0.025479127 -0.016026222 0.3929624 -0.30049879 -390.34143 0 1618900 -390.34143 -390.34143 0.09599447 0.20188989 0.049788984 0.036304536 -390.34143 0 1618979 -390.34143 -390.34143 0.07127384 0.10383343 0.045631929 0.06435616 -390.34143 0 Loop time of 0.649114 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339899998 -390.341428368 -390.341428368 Force two-norm initial, final = 0.396187 0.000162073 Force max component initial, final = 0.377397 0.000125335 Final line search alpha, max atom move = 1 0.000125335 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4788 | 0.4788 | 0.4788 | 0.0 | 73.76 Neigh | 0.081158 | 0.081158 | 0.081158 | 0.0 | 12.50 Comm | 0.024844 | 0.024844 | 0.024844 | 0.0 | 3.83 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.13 Other | | 0.06329 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 226 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618979 -390.33045 -390.33045 71.758524 75.175379 -28.521979 168.62217 -390.33045 0 1619000 -390.33099 -390.33099 53.44414 37.856852 17.263674 105.21189 -390.33099 0 1619100 -390.33106 -390.33106 -1.0659259 -9.8698445 7.0585791 -0.38651222 -390.33106 0 1619200 -390.33107 -390.33107 -0.80462282 -2.4225285 0.58842559 -0.57976554 -390.33107 0 1619300 -390.33107 -390.33107 1.1690881 -0.84653611 3.322082 1.0317184 -390.33107 0 1619400 -390.33108 -390.33108 -1.305203 -0.14870817 -2.6704781 -1.0964229 -390.33108 0 1619500 -390.33108 -390.33108 -0.6768652 -0.69814872 -0.33155592 -1.000891 -390.33108 0 1619600 -390.33108 -390.33108 -0.46867887 -0.47986327 -0.54436337 -0.38180997 -390.33108 0 1619700 -390.33108 -390.33108 -0.01778608 -0.029012174 -0.027191554 0.0028454871 -390.33108 0 1619800 -390.33108 -390.33108 -0.065991745 -0.069079025 -0.085310876 -0.043585333 -390.33108 0 1619900 -390.33108 -390.33108 0.016762062 0.010696505 0.045868292 -0.0062786103 -390.33108 0 1619946 -390.33108 -390.33108 0.0010472275 0.00082184513 0.0017359356 0.00058390178 -390.33108 0 Loop time of 0.722467 on 1 procs for 967 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33044924 -390.331077027 -390.331077027 Force two-norm initial, final = 0.238412 3.26441e-06 Force max component initial, final = 0.203539 2.09587e-06 Final line search alpha, max atom move = 1 2.09587e-06 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58018 | 0.58018 | 0.58018 | 0.0 | 80.31 Neigh | 0.037987 | 0.037987 | 0.037987 | 0.0 | 5.26 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 3.54 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.14 Other | | 0.07749 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 98 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619946 -390.32373 -390.32373 79.511782 115.07449 -20.196283 143.65714 -390.32373 0 1620000 -390.32411 -390.32411 5.3568107 7.8946757 -0.44579631 8.6215527 -390.32411 0 1620100 -390.32414 -390.32414 -5.729508 -11.888606 3.355481 -8.6553996 -390.32414 0 1620200 -390.32415 -390.32415 0.4419794 -0.50199044 2.0545521 -0.22662344 -390.32415 0 1620300 -390.32415 -390.32415 1.1467536 -0.37246793 3.8303541 -0.0176254 -390.32415 0 1620400 -390.32415 -390.32415 0.11302819 -0.20516252 0.62487251 -0.080625423 -390.32415 0 1620500 -390.32415 -390.32415 0.24875929 0.29505552 0.21180537 0.23941699 -390.32415 0 1620600 -390.32415 -390.32415 0.043664891 0.021453585 -0.024072098 0.13361319 -390.32415 0 1620700 -390.32415 -390.32415 0.0025529968 0.0062626884 0.04757899 -0.046182688 -390.32415 0 1620736 -390.32415 -390.32415 0.00074714971 0.0059929211 -0.0051381865 0.0013867145 -390.32415 0 Loop time of 0.560664 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.323728702 -390.324154312 -390.324154312 Force two-norm initial, final = 0.232378 1.65671e-05 Force max component initial, final = 0.173428 7.23518e-06 Final line search alpha, max atom move = 1 7.23518e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44488 | 0.44488 | 0.44488 | 0.0 | 79.35 Neigh | 0.036923 | 0.036923 | 0.036923 | 0.0 | 6.59 Comm | 0.020287 | 0.020287 | 0.020287 | 0.0 | 3.62 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.14 Other | | 0.05765 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620736 -390.32115 -390.32115 88.142301 166.27106 -15.959753 114.1156 -390.32115 0 1620800 -390.32137 -390.32137 -43.158339 -44.384668 -40.556832 -44.533516 -390.32137 0 1620900 -390.32141 -390.32141 -13.625936 -17.274055 -15.910007 -7.693747 -390.32141 0 1621000 -390.32141 -390.32141 0.48259329 0.35026212 0.81081644 0.28670132 -390.32141 0 1621100 -390.32141 -390.32141 1.1324908 0.8405195 0.45668486 2.1002682 -390.32141 0 1621200 -390.32141 -390.32141 -0.3011265 -0.13742397 -0.68286559 -0.083089944 -390.32141 0 1621300 -390.32141 -390.32141 -0.037965523 -0.0036859988 -0.11257181 0.0023612374 -390.32141 0 1621400 -390.32141 -390.32141 0.035778009 0.025914972 0.02574901 0.055670044 -390.32141 0 1621500 -390.32141 -390.32141 -0.00075861299 0.00031230574 -0.00016159976 -0.002426545 -390.32141 0 1621600 -390.32141 -390.32141 0.00018206526 0.0002131129 0.0002288155 0.00010426739 -390.32141 0 1621700 -390.32141 -390.32141 0.00018640613 0.00020072209 0.00028788138 7.061494e-05 -390.32141 0 1621711 -390.32141 -390.32141 5.4427183e-06 6.358544e-05 -0.00011260387 6.5346589e-05 -390.32141 0 Loop time of 0.716595 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321147454 -390.321414284 -390.321414284 Force two-norm initial, final = 0.248914 1.78428e-07 Force max component initial, final = 0.200756 1.35988e-07 Final line search alpha, max atom move = 1 1.35988e-07 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57987 | 0.57987 | 0.57987 | 0.0 | 80.92 Neigh | 0.032763 | 0.032763 | 0.032763 | 0.0 | 4.57 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 3.51 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.15 Other | | 0.07751 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621711 -390.32101 -390.32101 2.9544687 6.0856118 -12.4683 15.246095 -390.32101 0 1621800 -390.32102 -390.32102 0.37839313 -0.27867033 1.9192996 -0.50544982 -390.32102 0 1621900 -390.32102 -390.32102 -0.23673784 0.089969305 -0.64135126 -0.15883158 -390.32102 0 1622000 -390.32102 -390.32102 0.015764168 0.048622355 -0.010489065 0.0091592124 -390.32102 0 1622100 -390.32102 -390.32102 0.014889837 0.010475202 0.020617842 0.013576467 -390.32102 0 1622200 -390.32102 -390.32102 0.024516982 0.01835035 0.043237548 0.011963048 -390.32102 0 1622300 -390.32102 -390.32102 -0.0023978611 0.00057284323 -0.0092301496 0.0014637229 -390.32102 0 1622308 -390.32102 -390.32102 -0.0043956341 -0.0043276705 -0.0028792832 -0.0059799488 -390.32102 0 Loop time of 0.425543 on 1 procs for 597 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321012143 -390.321023319 -390.321023319 Force two-norm initial, final = 0.0269213 1.15985e-05 Force max component initial, final = 0.0184107 7.22114e-06 Final line search alpha, max atom move = 1 7.22114e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34962 | 0.34962 | 0.34962 | 0.0 | 82.16 Neigh | 0.013719 | 0.013719 | 0.013719 | 0.0 | 3.22 Comm | 0.014637 | 0.014637 | 0.014637 | 0.0 | 3.44 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.15 Other | | 0.04681 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622308 -390.32037 -390.32037 -5.4712353 8.69632 -9.0295137 -16.080512 -390.32037 0 1622400 -390.32037 -390.32037 2.923954 3.3127924 2.6087753 2.8502941 -390.32037 0 1622500 -390.32037 -390.32037 -0.071596465 -0.030977218 -0.17346358 -0.0103486 -390.32037 0 1622600 -390.32037 -390.32037 -0.0051647769 0.0011307473 -0.018673192 0.0020481139 -390.32037 0 1622700 -390.32037 -390.32037 -0.02949653 -0.043237001 -0.01463556 -0.030617029 -390.32037 0 1622778 -390.32037 -390.32037 -0.0010715323 -0.0010430045 -0.00089901373 -0.0012725788 -390.32037 0 Loop time of 0.332182 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320367313 -390.320371294 -390.320371294 Force two-norm initial, final = 0.0252052 3.67725e-06 Force max component initial, final = 0.0194186 1.53677e-06 Final line search alpha, max atom move = 1 1.53677e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27988 | 0.27988 | 0.27988 | 0.0 | 84.26 Neigh | 0.0042777 | 0.0042777 | 0.0042777 | 0.0 | 1.29 Comm | 0.011018 | 0.011018 | 0.011018 | 0.0 | 3.32 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.15 Other | | 0.03644 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622778 -390.32034 -390.32034 -62.698106 -96.755043 -7.500202 -83.839073 -390.32034 0 1622800 -390.32044 -390.32044 22.708186 39.61232 -6.1254327 34.637671 -390.32044 0 1622900 -390.32047 -390.32047 3.0234457 7.7356888 -6.1962813 7.5309295 -390.32047 0 1623000 -390.32047 -390.32047 -0.5841546 0.49636551 -2.7392077 0.49037837 -390.32047 0 1623100 -390.32048 -390.32048 0.36794851 0.96614722 -0.54016029 0.67785861 -390.32048 0 1623200 -390.32048 -390.32048 -0.23541125 0.01926447 -0.41185759 -0.31364064 -390.32048 0 1623300 -390.32048 -390.32048 0.01142076 -0.027893471 0.10558162 -0.043425867 -390.32048 0 1623400 -390.32048 -390.32048 -0.0039495611 -0.00092920332 -0.028445259 0.017525779 -390.32048 0 1623500 -390.32048 -390.32048 0.00049550608 0.0019607193 -0.0013995423 0.00092534127 -390.32048 0 1623600 -390.32048 -390.32048 3.661604e-05 -0.00030629483 0.00034423966 7.1903284e-05 -390.32048 0 1623700 -390.32048 -390.32048 2.8053446e-06 -5.2587995e-06 -7.3093441e-06 2.0984177e-05 -390.32048 0 1623742 -390.32048 -390.32048 1.6008076e-05 1.3131026e-05 2.2352225e-06 3.2657979e-05 -390.32048 0 Loop time of 0.677611 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320341321 -390.320478208 -390.320478208 Force two-norm initial, final = 0.158327 4.99795e-08 Force max component initial, final = 0.116839 3.94352e-08 Final line search alpha, max atom move = 1 3.94352e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56146 | 0.56146 | 0.56146 | 0.0 | 82.86 Neigh | 0.019728 | 0.019728 | 0.019728 | 0.0 | 2.91 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 3.40 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.14 Other | | 0.07219 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623742 -390.32448 -390.32448 -85.799538 -119.79972 -2.2272634 -135.37163 -390.32448 0 1623800 -390.32479 -390.32479 14.917043 26.012564 3.6721143 15.066451 -390.32479 0 1623900 -390.32481 -390.32481 -0.71196572 -2.2537697 1.6423106 -1.5244381 -390.32481 0 1624000 -390.32482 -390.32482 0.051819102 0.91005035 -1.3469616 0.59236856 -390.32482 0 1624100 -390.32482 -390.32482 -0.10076172 -0.14225915 -0.1117108 -0.048315226 -390.32482 0 1624200 -390.32482 -390.32482 -0.67034271 -0.40226459 -0.83628327 -0.77248027 -390.32482 0 1624300 -390.32482 -390.32482 -0.24031566 -0.42857121 -0.80861574 0.51623996 -390.32482 0 1624400 -390.32482 -390.32482 0.01082583 0.029174316 0.02128094 -0.017977765 -390.32482 0 1624500 -390.32482 -390.32482 0.00014517728 -7.4607537e-05 0.00022056764 0.00028957172 -390.32482 0 1624600 -390.32482 -390.32482 -7.3270913e-05 8.6860245e-05 -0.00024459607 -6.2076916e-05 -390.32482 0 1624636 -390.32482 -390.32482 -1.0809165e-06 -3.9402015e-05 5.2003807e-05 -1.5844542e-05 -390.32482 0 Loop time of 0.632448 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324476023 -390.32481816 -390.32481816 Force two-norm initial, final = 0.225371 8.4604e-08 Force max component initial, final = 0.163454 6.2779e-08 Final line search alpha, max atom move = 1 6.2779e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53121 | 0.53121 | 0.53121 | 0.0 | 83.99 Neigh | 0.01069 | 0.01069 | 0.01069 | 0.0 | 1.69 Comm | 0.021091 | 0.021091 | 0.021091 | 0.0 | 3.33 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.15 Other | | 0.06829 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624636 -390.33251 -390.33251 -75.089048 -75.853623 2.5507295 -151.96425 -390.33251 0 1624700 -390.333 -390.333 -2.9387981 -11.675683 6.792106 -3.9328167 -390.333 0 1624800 -390.33301 -390.33301 -0.98143217 0.44183837 -3.0341784 -0.35195644 -390.33301 0 1624900 -390.33302 -390.33302 0.10057568 0.015523297 -0.41435632 0.70056007 -390.33302 0 1625000 -390.33302 -390.33302 -6.7187688 2.2201972 -17.062896 -5.3136079 -390.33302 0 1625100 -390.33302 -390.33302 -0.052145019 -0.032260386 -0.04676766 -0.077407012 -390.33302 0 1625200 -390.33302 -390.33302 0.32587406 0.89667361 0.34332956 -0.262381 -390.33302 0 1625300 -390.33302 -390.33302 0.026256095 0.065426983 -0.011498796 0.0248401 -390.33302 0 1625400 -390.33302 -390.33302 -0.012459741 -0.023079752 -0.0041776743 -0.010121797 -390.33302 0 1625500 -390.33302 -390.33302 -0.0018411474 -0.0014694451 -0.0047700751 0.00071607794 -390.33302 0 1625599 -390.33302 -390.33302 0.0034461755 0.0064159018 -0.0026564803 0.006579105 -390.33302 0 Loop time of 0.695849 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332505226 -390.333020139 -390.333020139 Force two-norm initial, final = 0.215753 1.18103e-05 Force max component initial, final = 0.183462 7.94283e-06 Final line search alpha, max atom move = 1 7.94283e-06 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57964 | 0.57964 | 0.57964 | 0.0 | 83.30 Neigh | 0.015264 | 0.015264 | 0.015264 | 0.0 | 2.19 Comm | 0.023418 | 0.023418 | 0.023418 | 0.0 | 3.37 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.15 Other | | 0.07632 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625599 -390.34372 -390.34372 -63.235114 -36.018911 11.916432 -165.60286 -390.34372 0 1625600 -390.34374 -390.34374 63.915072 88.123798 98.782579 4.8388405 -390.34374 0 1625700 -390.34444 -390.34444 -0.19897351 17.168527 -17.940234 0.17478637 -390.34444 0 1625800 -390.34446 -390.34446 -2.4832625 -2.8295704 -1.4077308 -3.2124863 -390.34446 0 1625900 -390.34447 -390.34447 -1.0406369 -1.2127618 -1.0262977 -0.88285122 -390.34447 0 1626000 -390.34447 -390.34447 -0.052843542 -0.14849667 -0.11157745 0.10154349 -390.34447 0 1626100 -390.34447 -390.34447 0.11952642 0.23878512 0.20116562 -0.08137148 -390.34447 0 1626200 -390.34447 -390.34447 0.027628969 0.023864116 0.0424896 0.01653319 -390.34447 0 1626300 -390.34447 -390.34447 0.0015830767 0.0037214927 0.00040439266 0.00062334476 -390.34447 0 1626400 -390.34447 -390.34447 1.9045978e-05 -0.00035886705 -0.0001915004 0.00060750538 -390.34447 0 1626500 -390.34447 -390.34447 -9.8792213e-06 -5.472927e-05 -8.6586925e-05 0.00011167853 -390.34447 0 1626600 -390.34447 -390.34447 -1.474197e-06 4.4793874e-07 3.7083e-06 -8.5788297e-06 -390.34447 0 1626700 -390.34447 -390.34447 4.2682246e-09 2.9695736e-08 -1.2980089e-08 -3.9109735e-09 -390.34447 0 1626800 -390.34447 -390.34447 -3.2076904e-09 -6.7750452e-09 -2.5733791e-09 -2.7464693e-10 -390.34447 0 1626821 -390.34447 -390.34447 -2.497316e-09 -1.0738971e-09 -3.4155798e-09 -3.0024711e-09 -390.34447 0 Loop time of 0.870957 on 1 procs for 1222 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343721632 -390.34446675 -390.34446675 Force two-norm initial, final = 0.219584 6.13606e-12 Force max component initial, final = 0.199899 4.12203e-12 Final line search alpha, max atom move = 1 4.12203e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72247 | 0.72247 | 0.72247 | 0.0 | 82.95 Neigh | 0.023874 | 0.023874 | 0.023874 | 0.0 | 2.74 Comm | 0.029574 | 0.029574 | 0.029574 | 0.0 | 3.40 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.03 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.14 Other | | 0.09355 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626821 -390.35772 -390.35772 -71.58631 -34.103477 11.300617 -191.95607 -390.35772 0 1626900 -390.3588 -390.3588 10.136215 23.506185 2.0526927 4.8497683 -390.3588 0 1627000 -390.35884 -390.35884 -3.4457724 -3.1396809 -5.2312941 -1.9663421 -390.35884 0 1627100 -390.35885 -390.35885 -1.7267119 -2.2023865 -1.6323019 -1.3454472 -390.35885 0 1627200 -390.35885 -390.35885 0.028919376 0.0082073652 0.27083936 -0.1922886 -390.35885 0 1627300 -390.35885 -390.35885 0.0070781561 0.041568952 0.025120628 -0.045455112 -390.35885 0 1627400 -390.35885 -390.35885 0.070742234 0.21445859 0.0044485708 -0.0066804634 -390.35885 0 1627500 -390.35885 -390.35885 0.0070980298 -0.00020545274 0.0097240471 0.011775495 -390.35885 0 1627600 -390.35885 -390.35885 0.0030093457 0.0084783122 0.0019307971 -0.0013810722 -390.35885 0 1627605 -390.35885 -390.35885 -0.0075866133 -0.0023718439 -0.011455307 -0.0089326887 -390.35885 0 Loop time of 0.583948 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357720915 -390.358850185 -390.358850185 Force two-norm initial, final = 0.253832 1.83432e-05 Force max component initial, final = 0.231671 1.38216e-05 Final line search alpha, max atom move = 1 1.38216e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47072 | 0.47072 | 0.47072 | 0.0 | 80.61 Neigh | 0.031179 | 0.031179 | 0.031179 | 0.0 | 5.34 Comm | 0.020152 | 0.020152 | 0.020152 | 0.0 | 3.45 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.15 Other | | 0.06087 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14489 ave 14489 max 14489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14489 Ave neighs/atom = 124.905 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627605 -390.37719 -390.37719 -110.6291 -97.261516 -4.7209123 -229.90488 -390.37719 0 1627700 -390.37864 -390.37864 12.055169 2.2708939 15.23775 18.656863 -390.37864 0 1627800 -390.37866 -390.37866 6.2340141 3.061744 7.1487541 8.4915442 -390.37866 0 1627900 -390.37866 -390.37866 1.4510992 2.364165 1.2669989 0.72213367 -390.37866 0 1628000 -390.37866 -390.37866 -0.54104093 -1.4095978 0.45397912 -0.66750414 -390.37866 0 1628100 -390.37866 -390.37866 0.0067149336 0.010727056 0.0029462362 0.0064715087 -390.37866 0 1628200 -390.37866 -390.37866 -0.0019991893 -0.0004212146 0.0030111596 -0.008587513 -390.37866 0 1628300 -390.37866 -390.37866 0.031755623 -0.040367726 0.097597946 0.038036649 -390.37866 0 1628400 -390.37866 -390.37866 -0.0029036498 -0.0082515509 0.0026164027 -0.0030758012 -390.37866 0 1628500 -390.37866 -390.37866 -0.00058126803 0.00028022734 0.00026972986 -0.0022937613 -390.37866 0 1628600 -390.37866 -390.37866 -0.00088469841 -0.00024978489 -0.001736821 -0.00066748932 -390.37866 0 1628700 -390.37866 -390.37866 1.6210909e-05 1.5371536e-05 1.9217506e-05 1.4043685e-05 -390.37866 0 1628800 -390.37866 -390.37866 4.7965457e-08 1.4924304e-06 -1.6391784e-06 2.9064441e-07 -390.37866 0 1628829 -390.37866 -390.37866 -2.8135521e-06 -1.49703e-06 -1.1793707e-05 4.850081e-06 -390.37866 0 Loop time of 0.915017 on 1 procs for 1224 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.377186347 -390.378660241 -390.378660241 Force two-norm initial, final = 0.321863 1.58884e-08 Force max component initial, final = 0.277415 1.42261e-08 Final line search alpha, max atom move = 1 1.42261e-08 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73476 | 0.73476 | 0.73476 | 0.0 | 80.30 Neigh | 0.049889 | 0.049889 | 0.049889 | 0.0 | 5.45 Comm | 0.032127 | 0.032127 | 0.032127 | 0.0 | 3.51 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.03 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.14 Other | | 0.09672 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628829 -390.40191 -390.40191 -71.880121 -30.240684 14.718726 -200.11841 -390.40191 0 1628900 -390.40341 -390.40341 -1.3736141 13.551926 -2.7837369 -14.889031 -390.40341 0 1629000 -390.40345 -390.40345 4.3280219 0.88320194 5.1624675 6.9383961 -390.40345 0 1629100 -390.40347 -390.40347 -2.7603989 -1.7663559 -3.8835285 -2.6313123 -390.40347 0 1629200 -390.40347 -390.40347 1.3464074 1.3409499 -0.19836351 2.8966359 -390.40347 0 1629300 -390.40347 -390.40347 0.30196721 0.29214532 -0.10010562 0.71386193 -390.40347 0 1629400 -390.40347 -390.40347 -0.30654243 -0.36968627 -0.3433299 -0.20661111 -390.40347 0 1629500 -390.40347 -390.40347 0.017361826 0.039919724 0.012557069 -0.00039131633 -390.40347 0 1629600 -390.40347 -390.40347 -0.034103647 -0.044999154 -0.017244659 -0.040067128 -390.40347 0 1629665 -390.40347 -390.40347 -0.0062666325 -0.010306339 -0.0034428516 -0.0050507074 -390.40347 0 Loop time of 0.661294 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40191312 -390.403473239 -390.403473239 Force two-norm initial, final = 0.269389 1.5097e-05 Force max component initial, final = 0.241418 1.24301e-05 Final line search alpha, max atom move = 1 1.24301e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50846 | 0.50846 | 0.50846 | 0.0 | 76.89 Neigh | 0.060273 | 0.060273 | 0.060273 | 0.0 | 9.11 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 3.61 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.14 Other | | 0.0676 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 157 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629665 -390.43133 -390.43133 -143.89485 -40.141634 19.654902 -411.19782 -390.43133 0 1629700 -390.43379 -390.43379 -41.045337 -53.259354 -21.69792 -48.178738 -390.43379 0 1629800 -390.43421 -390.43421 10.295848 5.4513794 12.395381 13.040784 -390.43421 0 1629900 -390.43423 -390.43423 5.2125139 3.3809741 5.9464654 6.3101021 -390.43423 0 1630000 -390.43423 -390.43423 0.66334752 0.53465231 0.74986381 0.70552643 -390.43423 0 1630100 -390.43423 -390.43423 0.13692686 -0.15793575 -0.16967561 0.73839193 -390.43423 0 1630200 -390.43423 -390.43423 0.090171707 0.19211128 -0.033892084 0.11229593 -390.43423 0 1630300 -390.43423 -390.43423 0.10769738 0.083050445 0.14244607 0.097595633 -390.43423 0 1630400 -390.43423 -390.43423 0.019407769 -0.060842784 0.058093735 0.060972358 -390.43423 0 1630500 -390.43423 -390.43423 0.0043648326 0.0031423303 0.0082648013 0.0016873661 -390.43423 0 1630507 -390.43423 -390.43423 -0.0064626042 -0.0030065833 -0.01019224 -0.0061889896 -390.43423 0 Loop time of 0.653136 on 1 procs for 842 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431330191 -390.434230767 -390.434230767 Force two-norm initial, final = 0.515376 1.50195e-05 Force max component initial, final = 0.495926 1.22842e-05 Final line search alpha, max atom move = 1 1.22842e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51994 | 0.51994 | 0.51994 | 0.0 | 79.61 Neigh | 0.041923 | 0.041923 | 0.041923 | 0.0 | 6.42 Comm | 0.022615 | 0.022615 | 0.022615 | 0.0 | 3.46 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.14 Other | | 0.06758 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630507 -390.46572 -390.46572 -181.84628 -62.016475 -35.479901 -448.04246 -390.46572 0 1630600 -390.46878 -390.46878 -20.43924 -17.119406 -23.815807 -20.382506 -390.46878 0 1630700 -390.46895 -390.46895 -0.99062316 -0.98760107 -0.093567744 -1.8907007 -390.46895 0 1630800 -390.46896 -390.46896 -0.61482159 -1.3580822 -0.1414282 -0.34495433 -390.46896 0 1630900 -390.46896 -390.46896 0.063824915 0.11534148 -0.13136705 0.20750032 -390.46896 0 1631000 -390.46896 -390.46896 -0.26953978 -0.39499478 -0.22778236 -0.18584221 -390.46896 0 1631100 -390.46896 -390.46896 -0.019485768 -0.020600739 -0.01122335 -0.026633216 -390.46896 0 1631200 -390.46896 -390.46896 0.072963166 0.1172675 0.06696222 0.034659773 -390.46896 0 1631300 -390.46896 -390.46896 -0.22081025 -0.088138568 -0.39031344 -0.18397874 -390.46896 0 1631400 -390.46896 -390.46896 -0.028435646 -0.011363694 -0.051820529 -0.022122715 -390.46896 0 1631485 -390.46896 -390.46896 -9.7553918e-05 -0.00066140968 -0.00017586566 0.00054461358 -390.46896 0 Loop time of 0.753586 on 1 procs for 978 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465722564 -390.46896234 -390.46896234 Force two-norm initial, final = 0.563525 3.51575e-06 Force max component initial, final = 0.540184 8.42875e-07 Final line search alpha, max atom move = 1 8.42875e-07 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5918 | 0.5918 | 0.5918 | 0.0 | 78.53 Neigh | 0.058124 | 0.058124 | 0.058124 | 0.0 | 7.71 Comm | 0.026597 | 0.026597 | 0.026597 | 0.0 | 3.53 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.13 Other | | 0.07587 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631485 -390.49828 -390.49828 -171.82366 -57.795227 -31.314921 -426.36083 -390.49828 0 1631500 -390.50012 -390.50012 -7.7259125 -51.191745 36.275287 -8.261279 -390.50012 0 1631600 -390.50069 -390.50069 10.346602 14.373453 9.036697 7.6296568 -390.50069 0 1631700 -390.50071 -390.50071 -0.37828913 -0.83288352 1.0424272 -1.3444111 -390.50071 0 1631800 -390.50072 -390.50072 -0.47031393 -0.81354816 -0.16411346 -0.43328016 -390.50072 0 1631900 -390.50072 -390.50072 0.66565554 0.15144785 0.44383512 1.4016837 -390.50072 0 1632000 -390.50072 -390.50072 -0.022297578 -0.13868221 -0.048201587 0.11999106 -390.50072 0 1632036 -390.50072 -390.50072 -0.035736777 -0.034074692 -0.049486143 -0.023649496 -390.50072 0 Loop time of 0.464127 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498276387 -390.500715572 -390.500715572 Force two-norm initial, final = 0.533367 7.87337e-05 Force max component initial, final = 0.513843 5.96148e-05 Final line search alpha, max atom move = 1 5.96148e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3495 | 0.3495 | 0.3495 | 0.0 | 75.30 Neigh | 0.051133 | 0.051133 | 0.051133 | 0.0 | 11.02 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 3.68 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.13 Other | | 0.04569 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632036 -390.52163 -390.52163 -123.58563 -40.018116 -20.258797 -310.47998 -390.52163 0 1632100 -390.52269 -390.52269 -7.5927029 -7.5210334 -10.866014 -4.3910618 -390.52269 0 1632200 -390.52275 -390.52275 -11.915953 -16.097966 -13.122335 -6.5275587 -390.52275 0 1632300 -390.52276 -390.52276 0.44833356 0.76586174 -0.24484588 0.82398482 -390.52276 0 1632400 -390.52276 -390.52276 0.46050766 -0.76408208 -0.3497796 2.4953847 -390.52276 0 1632500 -390.52276 -390.52276 0.13131628 0.1763736 0.12023769 0.097337546 -390.52276 0 1632600 -390.52276 -390.52276 0.057577205 0.042971895 0.1065914 0.023168318 -390.52276 0 1632700 -390.52276 -390.52276 0.0067242463 0.0045786922 0.0074237586 0.0081702882 -390.52276 0 1632800 -390.52276 -390.52276 0.00012601824 -0.00036029221 0.002002045 -0.0012636981 -390.52276 0 1632900 -390.52276 -390.52276 1.9890993e-06 1.4537676e-05 1.797116e-05 -2.6541539e-05 -390.52276 0 1633000 -390.52276 -390.52276 1.6947097e-07 1.0612868e-06 6.9897599e-08 -6.2277147e-07 -390.52276 0 1633100 -390.52276 -390.52276 7.8525339e-09 7.6950889e-09 -4.6189395e-09 2.0481452e-08 -390.52276 0 1633187 -390.52276 -390.52276 3.6817242e-09 1.7045044e-08 2.1920898e-09 -8.1919611e-09 -390.52276 0 Loop time of 0.844139 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521627283 -390.522761374 -390.522761374 Force two-norm initial, final = 0.38715 2.44732e-11 Force max component initial, final = 0.374075 2.05298e-11 Final line search alpha, max atom move = 1 2.05298e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68522 | 0.68522 | 0.68522 | 0.0 | 81.17 Neigh | 0.040636 | 0.040636 | 0.040636 | 0.0 | 4.81 Comm | 0.029102 | 0.029102 | 0.029102 | 0.0 | 3.45 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.14 Other | | 0.08776 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633187 -390.5301 -390.5301 -46.552187 -20.040163 -0.43335661 -119.18304 -390.5301 0 1633200 -390.53018 -390.53018 13.940042 43.656428 -0.72692203 -1.1093795 -390.53018 0 1633300 -390.53021 -390.53021 1.1508958 1.3012091 1.1302919 1.0211863 -390.53021 0 1633400 -390.53021 -390.53021 -0.19265046 -0.21367753 0.043015762 -0.40728963 -390.53021 0 1633500 -390.53021 -390.53021 -0.022087103 -0.02080503 -0.082622114 0.037165835 -390.53021 0 1633600 -390.53021 -390.53021 -0.033143913 -0.0028324625 -0.21929036 0.12269108 -390.53021 0 1633700 -390.53021 -390.53021 0.0034160661 0.0066422153 -0.011166922 0.014772905 -390.53021 0 1633800 -390.53021 -390.53021 0.0055303044 0.0094197494 -0.0021514688 0.0093226327 -390.53021 0 1633900 -390.53021 -390.53021 0.00010191485 -0.00032319145 0.0012633213 -0.00063438525 -390.53021 0 1633913 -390.53021 -390.53021 2.7522023e-05 8.4515621e-05 3.8906158e-05 -4.085571e-05 -390.53021 0 Loop time of 0.52256 on 1 procs for 726 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530099208 -390.530210096 -390.530210096 Force two-norm initial, final = 0.147563 2.22825e-07 Force max component initial, final = 0.143566 1.01796e-07 Final line search alpha, max atom move = 1 1.01796e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43505 | 0.43505 | 0.43505 | 0.0 | 83.25 Neigh | 0.013575 | 0.013575 | 0.013575 | 0.0 | 2.60 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 3.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.16 Other | | 0.05563 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633913 -390.52142 -390.52142 34.393687 -3.4027058 24.665412 81.918354 -390.52142 0 1634000 -390.52159 -390.52159 -1.2338131 -1.0043181 -1.755692 -0.94142927 -390.52159 0 1634100 -390.52159 -390.52159 -1.2464939 -1.8330626 1.3793709 -3.2857902 -390.52159 0 1634200 -390.52159 -390.52159 0.16540229 0.24458021 0.03033115 0.22129551 -390.52159 0 1634300 -390.52159 -390.52159 -0.0052714139 -0.0069260086 0.030669932 -0.039558165 -390.52159 0 1634400 -390.52159 -390.52159 0.01263892 0.013738788 -0.001227603 0.025405574 -390.52159 0 1634500 -390.52159 -390.52159 -0.00098669211 0.0019367455 -0.011709102 0.0068122804 -390.52159 0 1634600 -390.52159 -390.52159 -0.0035979885 -0.00074328301 -0.010103572 5.2889135e-05 -390.52159 0 1634700 -390.52159 -390.52159 -0.0022630726 -0.00098981635 -0.0014823199 -0.0043170816 -390.52159 0 1634800 -390.52159 -390.52159 -0.00065791176 -0.0006368504 1.7236939e-05 -0.0013541218 -390.52159 0 1634900 -390.52159 -390.52159 -2.3223426e-05 -2.8836784e-05 3.0522074e-06 -4.3885702e-05 -390.52159 0 1634996 -390.52159 -390.52159 -5.2160751e-07 -6.2184377e-07 -4.5306839e-07 -4.8991036e-07 -390.52159 0 Loop time of 0.745048 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521419281 -390.521594324 -390.521594324 Force two-norm initial, final = 0.111227 1.26793e-08 Force max component initial, final = 0.0986716 2.78987e-09 Final line search alpha, max atom move = 1 2.78987e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62384 | 0.62384 | 0.62384 | 0.0 | 83.73 Neigh | 0.016807 | 0.016807 | 0.016807 | 0.0 | 2.26 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 3.35 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.14 Other | | 0.0782 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634996 -390.49859 -390.49859 74.073408 -27.013746 -1.1315478 250.36552 -390.49859 0 1635000 -390.499 -390.499 -98.752308 13.555517 -353.93194 44.1195 -390.499 0 1635100 -390.49958 -390.49958 10.06047 10.460464 7.4086075 12.312337 -390.49958 0 1635200 -390.4996 -390.4996 2.3563861 2.3823012 3.0481496 1.6387076 -390.4996 0 1635300 -390.4996 -390.4996 0.051638498 0.020495323 -0.055595319 0.19001549 -390.4996 0 1635400 -390.4996 -390.4996 -0.19017073 -0.3880759 -0.092216118 -0.090220171 -390.4996 0 1635500 -390.4996 -390.4996 -0.00062898791 -0.0051854605 0.0045533134 -0.0012548167 -390.4996 0 1635600 -390.4996 -390.4996 -0.00045450924 -0.00060695549 -0.00067773055 -7.8841691e-05 -390.4996 0 1635700 -390.4996 -390.4996 1.1468174e-05 -0.00052210771 0.00025046113 0.0003060511 -390.4996 0 1635800 -390.4996 -390.4996 5.9460041e-08 2.7963339e-08 1.123373e-07 3.807948e-08 -390.4996 0 1635900 -390.4996 -390.4996 -5.1843871e-08 -4.3020241e-08 -5.5852117e-08 -5.6659255e-08 -390.4996 0 1635984 -390.4996 -390.4996 8.6619924e-09 1.4428515e-08 1.3817523e-08 -2.2600608e-09 -390.4996 0 Loop time of 0.747202 on 1 procs for 988 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498594698 -390.499598788 -390.499598788 Force two-norm initial, final = 0.317961 2.62817e-11 Force max component initial, final = 0.301582 1.73852e-11 Final line search alpha, max atom move = 1 1.73852e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60632 | 0.60632 | 0.60632 | 0.0 | 81.15 Neigh | 0.034522 | 0.034522 | 0.034522 | 0.0 | 4.62 Comm | 0.025833 | 0.025833 | 0.025833 | 0.0 | 3.46 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.06 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.15 Other | | 0.07895 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635984 -390.46833 -390.46833 94.948465 -28.369274 -17.320487 330.53516 -390.46833 0 1636000 -390.4699 -390.4699 21.193527 14.56177 25.977742 23.041068 -390.4699 0 1636100 -390.47023 -390.47023 -2.6811537 -1.3130498 -3.5039664 -3.2264448 -390.47023 0 1636200 -390.47024 -390.47024 -0.75380626 0.21757803 -1.7068996 -0.77209718 -390.47024 0 1636300 -390.47024 -390.47024 -0.28601816 -0.30554432 -0.28423701 -0.26827315 -390.47024 0 1636400 -390.47024 -390.47024 -0.038133815 -0.028948896 -0.064481364 -0.020971186 -390.47024 0 1636500 -390.47024 -390.47024 0.01247341 0.053859796 -0.016605324 0.00016575931 -390.47024 0 1636600 -390.47024 -390.47024 -0.0092548662 0.023085851 -0.024879771 -0.025970678 -390.47024 0 1636700 -390.47024 -390.47024 0.0065341968 0.0062083418 0.010031297 0.0033629512 -390.47024 0 1636800 -390.47024 -390.47024 3.0194466e-06 1.6288451e-06 -1.7108119e-06 9.1403065e-06 -390.47024 0 1636900 -390.47024 -390.47024 2.4108272e-06 2.4901757e-06 6.5653432e-06 -1.8230373e-06 -390.47024 0 1637000 -390.47024 -390.47024 7.2919905e-08 6.0620726e-08 4.8070597e-08 1.1006839e-07 -390.47024 0 1637096 -390.47024 -390.47024 1.5159655e-09 2.5666598e-10 2.8125133e-09 1.4787172e-09 -390.47024 0 Loop time of 0.784018 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468327591 -390.470238301 -390.470238301 Force two-norm initial, final = 0.419582 5.80328e-12 Force max component initial, final = 0.398208 3.38928e-12 Final line search alpha, max atom move = 1 3.38928e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63937 | 0.63937 | 0.63937 | 0.0 | 81.55 Neigh | 0.035178 | 0.035178 | 0.035178 | 0.0 | 4.49 Comm | 0.026941 | 0.026941 | 0.026941 | 0.0 | 3.44 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.14 Other | | 0.08124 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637096 -390.43599 -390.43599 121.64133 6.2418099 -6.5232234 365.20542 -390.43599 0 1637100 -390.43641 -390.43641 87.530456 -198.85884 100.96171 360.4885 -390.43641 0 1637200 -390.43841 -390.43841 -11.234654 -12.841158 -8.3621802 -12.500625 -390.43841 0 1637300 -390.43846 -390.43846 -0.3660545 -0.47364433 -0.85731777 0.2327986 -390.43846 0 1637400 -390.43846 -390.43846 -0.365475 -0.17304089 -0.59826548 -0.32511861 -390.43846 0 1637500 -390.43846 -390.43846 0.016850575 0.070366928 -0.0080929818 -0.011722221 -390.43846 0 1637600 -390.43846 -390.43846 0.091484794 0.13634973 0.10289513 0.035209528 -390.43846 0 1637700 -390.43846 -390.43846 0.011087755 0.012037646 0.0055621875 0.015663433 -390.43846 0 1637800 -390.43846 -390.43846 -0.0021446988 -0.0028809882 -0.07544949 0.071896382 -390.43846 0 1637900 -390.43846 -390.43846 -0.00066317017 -0.00076851926 -0.00075484193 -0.00046614934 -390.43846 0 1638000 -390.43846 -390.43846 -2.3464961e-06 1.4308437e-05 -2.6128198e-05 4.7802724e-06 -390.43846 0 1638100 -390.43846 -390.43846 2.430301e-06 3.0960705e-06 2.6121541e-06 1.5826782e-06 -390.43846 0 1638161 -390.43846 -390.43846 2.621095e-09 -5.3894188e-08 7.5952663e-08 -1.419519e-08 -390.43846 0 Loop time of 0.786007 on 1 procs for 1065 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435988782 -390.43845722 -390.43845722 Force two-norm initial, final = 0.463495 3.49106e-10 Force max component initial, final = 0.440058 9.15566e-11 Final line search alpha, max atom move = 1 9.15566e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63229 | 0.63229 | 0.63229 | 0.0 | 80.44 Neigh | 0.042339 | 0.042339 | 0.042339 | 0.0 | 5.39 Comm | 0.027666 | 0.027666 | 0.027666 | 0.0 | 3.52 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.14 Other | | 0.08237 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638161 -390.40578 -390.40578 140.6978 49.958696 0.34959111 371.78512 -390.40578 0 1638200 -390.40794 -390.40794 35.055355 66.620924 35.484485 3.0606548 -390.40794 0 1638300 -390.40828 -390.40828 10.892078 -21.497165 14.348759 39.82464 -390.40828 0 1638400 -390.40833 -390.40833 3.661688 -0.82595514 6.6622745 5.1487448 -390.40833 0 1638500 -390.40834 -390.40834 0.49092299 0.64392711 -0.57197721 1.4008191 -390.40834 0 1638600 -390.40834 -390.40834 0.17456327 0.41964148 -0.44357336 0.54762169 -390.40834 0 1638700 -390.40834 -390.40834 -0.036190289 0.0063553668 -0.016939825 -0.09798641 -390.40834 0 1638800 -390.40834 -390.40834 0.19659879 0.15243492 0.26713377 0.17022767 -390.40834 0 1638900 -390.40834 -390.40834 -0.041711872 -0.11199485 0.068177315 -0.081318078 -390.40834 0 1639000 -390.40834 -390.40834 -0.00010576448 -0.0023765322 -0.0002846243 0.0023438631 -390.40834 0 1639022 -390.40834 -390.40834 0.00086054967 -0.00049893228 0.0023293219 0.00075125943 -390.40834 0 Loop time of 0.736602 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405778462 -390.408337197 -390.408337197 Force two-norm initial, final = 0.475419 3.27363e-06 Force max component initial, final = 0.448104 2.80883e-06 Final line search alpha, max atom move = 1 2.80883e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53566 | 0.53566 | 0.53566 | 0.0 | 72.72 Neigh | 0.099573 | 0.099573 | 0.099573 | 0.0 | 13.52 Comm | 0.028445 | 0.028445 | 0.028445 | 0.0 | 3.86 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.13 Other | | 0.0718 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 264 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639022 -390.38055 -390.38055 166.23735 106.78854 16.729142 375.19437 -390.38055 0 1639100 -390.38298 -390.38298 7.8872423 23.88964 3.0645692 -3.2924821 -390.38298 0 1639200 -390.38304 -390.38304 2.4326276 13.505252 0.19722929 -6.4045986 -390.38304 0 1639300 -390.38306 -390.38306 0.61481887 -6.0951133 2.0998274 5.8397425 -390.38306 0 1639400 -390.38306 -390.38306 -0.73443309 0.89419008 -1.1963286 -1.9011608 -390.38306 0 1639500 -390.38306 -390.38306 -0.63553865 -2.3268985 -0.17665919 0.59694173 -390.38306 0 1639600 -390.38306 -390.38306 -0.71631295 -0.5173836 -0.27200842 -1.3595468 -390.38306 0 1639700 -390.38306 -390.38306 0.31463826 0.63471259 -0.85531604 1.1645182 -390.38306 0 1639800 -390.38306 -390.38306 -0.073874022 -0.11207134 -0.067519962 -0.042030768 -390.38306 0 1639900 -390.38306 -390.38306 0.038807114 0.0030795167 0.019156181 0.094185645 -390.38306 0 1640000 -390.38306 -390.38306 0.034918558 0.063309208 -0.0059333364 0.047379803 -390.38306 0 1640100 -390.38306 -390.38306 -0.013427099 -0.040726405 -0.0022138696 0.0026589761 -390.38306 0 1640200 -390.38306 -390.38306 -0.001961943 -0.0080657806 0.0027364825 -0.00055653092 -390.38306 0 1640227 -390.38306 -390.38306 0.0080130028 0.0044978475 0.013456992 0.0060841688 -390.38306 0 Loop time of 0.899202 on 1 procs for 1205 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38054995 -390.383062135 -390.383062135 Force two-norm initial, final = 0.492077 1.88589e-05 Force max component initial, final = 0.452346 1.6233e-05 Final line search alpha, max atom move = 1 1.6233e-05 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70889 | 0.70889 | 0.70889 | 0.0 | 78.84 Neigh | 0.066646 | 0.066646 | 0.066646 | 0.0 | 7.41 Comm | 0.031739 | 0.031739 | 0.031739 | 0.0 | 3.53 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.03 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.14 Other | | 0.09042 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640227 -390.36284 -390.36284 165.99706 135.24246 14.410187 348.33855 -390.36284 0 1640300 -390.36486 -390.36486 11.133746 22.080767 7.7854706 3.5349997 -390.36486 0 1640400 -390.36503 -390.36503 -4.0601053 -18.828404 -1.0483822 7.6964705 -390.36503 0 1640500 -390.36505 -390.36505 4.2276664 1.6201383 4.8426845 6.2201765 -390.36505 0 1640600 -390.36505 -390.36505 -0.0036588426 -0.10650763 0.23164912 -0.13611802 -390.36505 0 1640700 -390.36505 -390.36505 -0.062612628 -0.10983436 -0.12454646 0.046542944 -390.36505 0 1640800 -390.36505 -390.36505 0.12690889 0.079832231 -0.31191833 0.61281278 -390.36505 0 1640900 -390.36505 -390.36505 -0.16621673 -0.1738648 -0.20283366 -0.12195172 -390.36505 0 1640962 -390.36505 -390.36505 0.0053974867 0.012247507 -0.0011423239 0.0050872768 -390.36505 0 Loop time of 0.59495 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362836973 -390.365052093 -390.365052093 Force two-norm initial, final = 0.468478 1.85401e-05 Force max component initial, final = 0.420107 1.47754e-05 Final line search alpha, max atom move = 1 1.47754e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44242 | 0.44242 | 0.44242 | 0.0 | 74.36 Neigh | 0.071726 | 0.071726 | 0.071726 | 0.0 | 12.06 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 3.74 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.13 Other | | 0.05767 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 196 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640962 -390.35086 -390.35086 115.20134 62.930116 -4.3520065 287.02591 -390.35086 0 1641000 -390.35187 -390.35187 21.519091 25.583582 32.712347 6.2613449 -390.35187 0 1641100 -390.35204 -390.35204 -5.4884841 -0.87721761 -12.264461 -3.3237732 -390.35204 0 1641200 -390.35206 -390.35206 -2.0028306 -4.4084775 -3.3830187 1.7830045 -390.35206 0 1641300 -390.35206 -390.35206 0.82201489 0.68477743 1.0241569 0.75711033 -390.35206 0 1641400 -390.35206 -390.35206 0.95426584 3.2015736 -0.40351336 0.064737275 -390.35206 0 1641500 -390.35206 -390.35206 -0.030951501 -0.016795717 -0.044984069 -0.031074718 -390.35206 0 1641600 -390.35206 -390.35206 -0.0013556881 0.00524339 0.23175994 -0.2410704 -390.35206 0 1641700 -390.35206 -390.35206 -1.7934218 -1.581287 -2.6094971 -1.1894812 -390.35206 0 1641800 -390.35206 -390.35206 0.0011431651 0.012818653 -0.0050594649 -0.0043296928 -390.35206 0 1641900 -390.35206 -390.35206 0.00024114712 0.0012501968 0.00021263677 -0.00073939219 -390.35206 0 1642000 -390.35206 -390.35206 0.0007600222 0.00034493607 0.0018271835 0.00010794701 -390.35206 0 1642100 -390.35206 -390.35206 2.5004028e-05 -7.3905835e-06 2.5502137e-05 5.690053e-05 -390.35206 0 1642200 -390.35206 -390.35206 -4.7818135e-05 -7.0130857e-05 1.226415e-05 -8.5587697e-05 -390.35206 0 1642300 -390.35206 -390.35206 -6.8983237e-06 3.7509108e-06 -9.0117755e-06 -1.5434106e-05 -390.35206 0 1642400 -390.35206 -390.35206 -2.9325151e-07 -2.1874995e-07 -4.0898524e-07 -2.5201936e-07 -390.35206 0 1642455 -390.35206 -390.35206 -2.009063e-10 8.6136221e-09 -3.9397363e-09 -5.2766047e-09 -390.35206 0 Loop time of 1.07254 on 1 procs for 1493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35086409 -390.352062812 -390.352062812 Force two-norm initial, final = 0.367102 1.89642e-11 Force max component initial, final = 0.346295 1.03948e-11 Final line search alpha, max atom move = 1 1.03948e-11 Iterations, force evaluations = 1493 2986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86096 | 0.86096 | 0.86096 | 0.0 | 80.27 Neigh | 0.062815 | 0.062815 | 0.062815 | 0.0 | 5.86 Comm | 0.037362 | 0.037362 | 0.037362 | 0.0 | 3.48 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.03 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.14 Other | | 0.1096 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 176 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642455 -390.34267 -390.34267 119.33446 100.93877 -0.26082932 257.32544 -390.34267 0 1642500 -390.34345 -390.34345 -5.3991003 6.4666122 -30.848731 8.1848176 -390.34345 0 1642600 -390.34356 -390.34356 -12.630055 -7.98779 -21.835133 -8.0672401 -390.34356 0 1642700 -390.34359 -390.34359 2.471785 1.8886022 3.746109 1.7806439 -390.34359 0 1642800 -390.34359 -390.34359 -1.0990874 -2.472679 0.54015678 -1.36474 -390.34359 0 1642900 -390.34359 -390.34359 -0.14429967 -0.25001491 -0.024759184 -0.15812491 -390.34359 0 1643000 -390.34359 -390.34359 0.69680492 1.3141827 0.52202801 0.25420406 -390.34359 0 1643100 -390.34359 -390.34359 -0.0097945091 -0.024392002 -0.014596093 0.0096045676 -390.34359 0 1643200 -390.34359 -390.34359 -0.0078752682 -0.0090047908 -0.011367348 -0.0032536662 -390.34359 0 1643300 -390.34359 -390.34359 -0.0058275177 -0.0072773947 -0.0080624767 -0.0021426817 -390.34359 0 1643400 -390.34359 -390.34359 -0.027277416 -0.050624289 -0.010511169 -0.020696791 -390.34359 0 1643500 -390.34359 -390.34359 0.00023321082 0.0043117244 -0.0061293139 0.002517222 -390.34359 0 1643545 -390.34359 -390.34359 -0.0027814408 -0.0017143392 -0.0040026871 -0.0026272962 -390.34359 0 Loop time of 0.807818 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342673167 -390.343593277 -390.343593277 Force two-norm initial, final = 0.342751 6.50004e-06 Force max component initial, final = 0.310531 4.83203e-06 Final line search alpha, max atom move = 1 4.83203e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66104 | 0.66104 | 0.66104 | 0.0 | 81.83 Neigh | 0.032813 | 0.032813 | 0.032813 | 0.0 | 4.06 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 3.35 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.15 Other | | 0.08547 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643545 -390.3387 -390.3387 83.71502 142.61865 -13.115864 121.64228 -390.3387 0 1643600 -390.339 -390.339 4.6880127 3.0285198 10.524038 0.51147982 -390.339 0 1643700 -390.33901 -390.33901 15.050632 17.360695 11.903888 15.887312 -390.33901 0 1643800 -390.33902 -390.33902 -0.32114419 5.6816821 -12.656182 6.0110677 -390.33902 0 1643900 -390.33902 -390.33902 0.1013932 1.4904663 -2.7302611 1.5439744 -390.33902 0 1644000 -390.33902 -390.33902 0.20100019 0.030902324 0.15168115 0.42041709 -390.33902 0 1644100 -390.33902 -390.33902 -0.41231788 -0.25116262 -0.57600288 -0.40978814 -390.33902 0 1644200 -390.33902 -390.33902 -0.012647604 -0.010723385 -0.013916787 -0.013302639 -390.33902 0 1644300 -390.33902 -390.33902 0.0009779884 0.0015420167 -0.0058451116 0.0072370602 -390.33902 0 1644375 -390.33902 -390.33902 -0.0016315936 -0.00091087804 -0.0019980408 -0.001985862 -390.33902 0 Loop time of 0.630109 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338697514 -390.339024522 -390.339024522 Force two-norm initial, final = 0.233083 3.86334e-06 Force max component initial, final = 0.172152 2.41232e-06 Final line search alpha, max atom move = 1 2.41232e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50332 | 0.50332 | 0.50332 | 0.0 | 79.88 Neigh | 0.037617 | 0.037617 | 0.037617 | 0.0 | 5.97 Comm | 0.021987 | 0.021987 | 0.021987 | 0.0 | 3.49 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.14 Other | | 0.06609 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644375 -390.3381 -390.3381 46.570483 91.796024 -11.823016 59.738441 -390.3381 0 1644400 -390.33818 -390.33818 48.601994 41.076817 38.222645 66.506519 -390.33818 0 1644500 -390.33819 -390.33819 0.43850985 -0.4698127 2.3911594 -0.60581715 -390.33819 0 1644600 -390.3382 -390.3382 0.52806956 0.67455114 0.27138952 0.63826802 -390.3382 0 1644700 -390.3382 -390.3382 0.0957162 0.1618052 -0.028388503 0.15373191 -390.3382 0 1644800 -390.3382 -390.3382 0.14311139 0.022684497 0.25441318 0.15223648 -390.3382 0 1644860 -390.3382 -390.3382 -0.03838147 -0.042892998 -0.03518479 -0.037066621 -390.3382 0 Loop time of 0.34609 on 1 procs for 485 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338101775 -390.338196701 -390.338196701 Force two-norm initial, final = 0.135891 9.50279e-05 Force max component initial, final = 0.11082 5.17817e-05 Final line search alpha, max atom move = 1 5.17817e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27799 | 0.27799 | 0.27799 | 0.0 | 80.32 Neigh | 0.0199 | 0.0199 | 0.0199 | 0.0 | 5.75 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 3.46 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.14 Other | | 0.03566 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644860 -390.33754 -390.33754 -3.5329973 4.3648384 -12.517943 -2.4458874 -390.33754 0 1644900 -390.33754 -390.33754 0.71983653 0.86641911 0.48647643 0.80661406 -390.33754 0 1645000 -390.33754 -390.33754 -0.01083729 -0.014278145 0.0031859623 -0.021419688 -390.33754 0 1645100 -390.33754 -390.33754 -0.0065994409 -0.031488429 0.0037084276 0.0079816782 -390.33754 0 1645200 -390.33754 -390.33754 0.0030304127 0.001095604 0.0042534898 0.0037421444 -390.33754 0 1645268 -390.33754 -390.33754 0.00097065432 0.001210567 0.0018027625 -0.00010136659 -390.33754 0 Loop time of 0.266366 on 1 procs for 408 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337539608 -390.337540115 -390.337540115 Force two-norm initial, final = 0.0164336 5.85377e-06 Force max component initial, final = 0.0151134 2.17656e-06 Final line search alpha, max atom move = 1 2.17656e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22796 | 0.22796 | 0.22796 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086713 | 0.0086713 | 0.0086713 | 0.0 | 3.26 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.15 Other | | 0.02925 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645268 -390.33651 -390.33651 -18.522257 -10.957682 -7.7891888 -36.819901 -390.33651 0 1645300 -390.33654 -390.33654 -16.865704 -14.455452 -24.058286 -12.083375 -390.33654 0 1645400 -390.33654 -390.33654 2.1262091 0.37469311 5.8535595 0.15037472 -390.33654 0 1645500 -390.33654 -390.33654 -0.16184939 -0.5511094 0.62318772 -0.55762649 -390.33654 0 1645600 -390.33654 -390.33654 -0.39068096 -0.76344585 0.37387502 -0.78247206 -390.33654 0 1645700 -390.33654 -390.33654 0.4359741 -0.015723521 1.4972104 -0.17356454 -390.33654 0 1645800 -390.33654 -390.33654 0.0062249986 0.0026919754 0.02017233 -0.0041893091 -390.33654 0 1645900 -390.33654 -390.33654 -0.051553556 -0.00058267289 -0.12960287 -0.024475128 -390.33654 0 1646000 -390.33654 -390.33654 0.0049923392 0.019927079 -0.015843404 0.010893344 -390.33654 0 1646100 -390.33654 -390.33654 0.00064852543 0.00032881748 0.00061255445 0.0010042044 -390.33654 0 1646106 -390.33654 -390.33654 -0.00079701788 -0.0023118101 0.0019158497 -0.0019950932 -390.33654 0 Loop time of 0.597322 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336512338 -390.336540744 -390.336540744 Force two-norm initial, final = 0.0496521 5.43209e-06 Force max component initial, final = 0.044454 2.79103e-06 Final line search alpha, max atom move = 1 2.79103e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50081 | 0.50081 | 0.50081 | 0.0 | 83.84 Neigh | 0.0098796 | 0.0098796 | 0.0098796 | 0.0 | 1.65 Comm | 0.019991 | 0.019991 | 0.019991 | 0.0 | 3.35 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.15 Other | | 0.06556 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 28 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646106 -390.33804 -390.33804 -91.88759 -149.72129 -9.0015586 -116.93993 -390.33804 0 1646200 -390.33832 -390.33832 -0.62678932 5.1241668 -10.756434 3.751899 -390.33832 0 1646300 -390.33832 -390.33832 0.76348651 0.8247759 0.81686732 0.64881632 -390.33832 0 1646400 -390.33833 -390.33833 0.3611774 0.45077241 0.24940808 0.3833517 -390.33833 0 1646500 -390.33833 -390.33833 0.047107941 0.028994783 0.0054925189 0.10683652 -390.33833 0 1646600 -390.33833 -390.33833 -0.030635766 -0.12483614 0.074845562 -0.041916718 -390.33833 0 1646677 -390.33833 -390.33833 -0.0052159221 -0.017904947 0.013588943 -0.011331761 -390.33833 0 Loop time of 0.407917 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338036068 -390.3383272 -390.3383272 Force two-norm initial, final = 0.234368 3.62957e-05 Force max component initial, final = 0.180757 2.16162e-05 Final line search alpha, max atom move = 1 2.16162e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33961 | 0.33961 | 0.33961 | 0.0 | 83.26 Neigh | 0.0094512 | 0.0094512 | 0.0094512 | 0.0 | 2.32 Comm | 0.013646 | 0.013646 | 0.013646 | 0.0 | 3.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.14 Other | | 0.04451 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646677 -390.34372 -390.34372 -80.34472 -98.305892 -2.4544258 -140.27384 -390.34372 0 1646700 -390.34403 -390.34403 19.0165 76.920511 -58.541056 38.670045 -390.34403 0 1646800 -390.34417 -390.34417 -1.7379087 -8.2200994 5.8137119 -2.8073386 -390.34417 0 1646900 -390.34418 -390.34418 3.8022378 2.0875459 7.0903957 2.2287718 -390.34418 0 1647000 -390.34418 -390.34418 0.1493272 0.33051757 -0.11136128 0.2288253 -390.34418 0 1647100 -390.34418 -390.34418 0.36238338 0.67427522 0.33636363 0.076511294 -390.34418 0 1647200 -390.34418 -390.34418 0.81688035 0.72335032 1.5006079 0.22668282 -390.34418 0 1647300 -390.34418 -390.34418 -0.015200291 -0.02188452 0.0010256073 -0.02474196 -390.34418 0 1647400 -390.34418 -390.34418 -0.002593869 0.010230873 -0.0144032 -0.0036092805 -390.34418 0 1647500 -390.34418 -390.34418 -8.1330183e-05 -0.0013333637 0.00052192673 0.00056744641 -390.34418 0 1647600 -390.34418 -390.34418 -9.0388624e-06 6.6405088e-05 -0.00012095654 2.7434864e-05 -390.34418 0 1647699 -390.34418 -390.34418 3.9133113e-06 -1.4244569e-06 3.9212929e-06 9.243098e-06 -390.34418 0 Loop time of 0.713515 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343715958 -390.344181867 -390.344181867 Force two-norm initial, final = 0.215573 1.61688e-08 Force max component initial, final = 0.169325 1.11571e-08 Final line search alpha, max atom move = 1 1.11571e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5998 | 0.5998 | 0.5998 | 0.0 | 84.06 Neigh | 0.0091448 | 0.0091448 | 0.0091448 | 0.0 | 1.28 Comm | 0.023524 | 0.023524 | 0.023524 | 0.0 | 3.30 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.14 Other | | 0.07983 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647699 -390.35276 -390.35276 -68.499332 -54.825141 4.1754323 -154.84829 -390.35276 0 1647700 -390.35277 -390.35277 52.566132 70.83039 93.343365 -6.4753587 -390.35277 0 1647800 -390.35341 -390.35341 -4.909469 -2.5480403 -7.7337803 -4.4465863 -390.35341 0 1647900 -390.35341 -390.35341 7.0557181 3.9315339 11.926293 5.3093273 -390.35341 0 1648000 -390.35342 -390.35342 0.33255476 0.26130629 0.47072422 0.26563376 -390.35342 0 1648100 -390.35342 -390.35342 -0.039617689 0.28390416 -0.53069133 0.1279341 -390.35342 0 1648200 -390.35342 -390.35342 -0.011563129 -0.0038949453 -0.0059172621 -0.02487718 -390.35342 0 1648300 -390.35342 -390.35342 -0.0020113038 0.009456986 -0.011617257 -0.0038736408 -390.35342 0 1648381 -390.35342 -390.35342 -0.056370544 -0.031821202 -0.097373098 -0.039917333 -390.35342 0 Loop time of 0.499646 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352757657 -390.353416992 -390.353416992 Force two-norm initial, final = 0.211002 0.000135834 Force max component initial, final = 0.186887 0.000117493 Final line search alpha, max atom move = 1 0.000117493 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41038 | 0.41038 | 0.41038 | 0.0 | 82.13 Neigh | 0.017799 | 0.017799 | 0.017799 | 0.0 | 3.56 Comm | 0.01708 | 0.01708 | 0.01708 | 0.0 | 3.42 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.14 Other | | 0.05353 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648381 -390.36461 -390.36461 -82.965399 -59.625823 -2.347993 -186.92238 -390.36461 0 1648400 -390.36539 -390.36539 28.591581 35.959345 62.565084 -12.749686 -390.36539 0 1648500 -390.36552 -390.36552 3.2342926 -14.941644 13.191366 11.453157 -390.36552 0 1648600 -390.36553 -390.36553 -4.8385346 -2.6885547 -4.3536564 -7.4733926 -390.36553 0 1648700 -390.36553 -390.36553 2.0022446 0.38262152 2.9615256 2.6625867 -390.36553 0 1648800 -390.36553 -390.36553 -0.02917774 0.028996854 -0.068577401 -0.047952673 -390.36553 0 1648900 -390.36553 -390.36553 0.07435545 0.16595468 0.11982328 -0.06271161 -390.36553 0 1649000 -390.36553 -390.36553 -0.019974719 -0.040152347 -0.043888992 0.024117182 -390.36553 0 1649100 -390.36553 -390.36553 -0.001964084 -0.00086711288 -0.0024121459 -0.0026129934 -390.36553 0 1649200 -390.36553 -390.36553 -0.0052490702 -0.008745765 -0.0018063391 -0.0051951066 -390.36553 0 1649210 -390.36553 -390.36553 -0.00085547061 -0.0021613524 0.0002227346 -0.00062779404 -390.36553 0 Loop time of 0.61243 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.364614271 -390.365533007 -390.365533007 Force two-norm initial, final = 0.252813 3.78415e-06 Force max component initial, final = 0.225558 2.60778e-06 Final line search alpha, max atom move = 1 2.60778e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49523 | 0.49523 | 0.49523 | 0.0 | 80.86 Neigh | 0.030175 | 0.030175 | 0.030175 | 0.0 | 4.93 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 3.53 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.14 Other | | 0.06435 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649210 -390.38158 -390.38158 -126.76028 -123.49661 -22.498259 -234.28596 -390.38158 0 1649300 -390.38301 -390.38301 -3.8183838 -8.0807904 -4.7045065 1.3301455 -390.38301 0 1649400 -390.38307 -390.38307 6.8677409 4.6216581 14.605369 1.3761952 -390.38307 0 1649500 -390.38308 -390.38308 0.12654218 0.57315599 -0.0083848174 -0.18514464 -390.38308 0 1649600 -390.38308 -390.38308 0.86300127 1.0661362 -0.97654556 2.4994131 -390.38308 0 1649664 -390.38308 -390.38308 -0.010268847 0.055605562 0.0010929393 -0.087505042 -390.38308 0 Loop time of 0.367093 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381576601 -390.383083699 -390.383083699 Force two-norm initial, final = 0.339248 0.00013133 Force max component initial, final = 0.282671 0.00010558 Final line search alpha, max atom move = 1 0.00010558 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26525 | 0.26525 | 0.26525 | 0.0 | 72.26 Neigh | 0.051987 | 0.051987 | 0.051987 | 0.0 | 14.16 Comm | 0.014391 | 0.014391 | 0.014391 | 0.0 | 3.92 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.12 Other | | 0.03495 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649664 -390.40411 -390.40411 -91.154248 -58.388051 -7.7160422 -207.35865 -390.40411 0 1649700 -390.40541 -390.40541 -1.6887263 -11.529966 -8.6215109 15.085298 -390.40541 0 1649800 -390.40554 -390.40554 5.9091171 11.538071 6.4656992 -0.2764186 -390.40554 0 1649900 -390.40555 -390.40555 2.407724 4.3209906 4.422341 -1.5201595 -390.40555 0 1650000 -390.40556 -390.40556 0.41346872 0.30528843 0.30700445 0.62811329 -390.40556 0 1650100 -390.40556 -390.40556 -0.086182371 0.093749576 -0.068519366 -0.28377732 -390.40556 0 1650200 -390.40556 -390.40556 0.80603979 0.84204484 0.72587069 0.85020383 -390.40556 0 1650300 -390.40556 -390.40556 0.13694104 0.29829555 0.13289989 -0.020372327 -390.40556 0 1650400 -390.40556 -390.40556 0.01691069 0.014919915 0.011594871 0.024217283 -390.40556 0 1650500 -390.40556 -390.40556 0.0049485296 0.010839299 0.0033209962 0.00068529317 -390.40556 0 1650600 -390.40556 -390.40556 0.00025739583 4.8599512e-06 0.00027651321 0.00049081433 -390.40556 0 1650700 -390.40556 -390.40556 5.445908e-05 0.00013383042 4.5593333e-05 -1.6046517e-05 -390.40556 0 1650800 -390.40556 -390.40556 -7.0764709e-05 -8.8135277e-05 -6.938751e-05 -5.4771341e-05 -390.40556 0 1650900 -390.40556 -390.40556 -1.8275252e-08 -1.1024696e-07 2.3956848e-07 -1.8414728e-07 -390.40556 0 1651000 -390.40556 -390.40556 9.0156589e-09 6.1593189e-09 8.7037235e-09 1.2183934e-08 -390.40556 0 1651021 -390.40556 -390.40556 4.1885985e-09 3.5121976e-09 2.7386243e-09 6.3149736e-09 -390.40556 0 Loop time of 1.07975 on 1 procs for 1357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404108209 -390.405555404 -390.405555404 Force two-norm initial, final = 0.281917 1.04479e-11 Force max component initial, final = 0.250113 7.61771e-12 Final line search alpha, max atom move = 1 7.61771e-12 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86563 | 0.86563 | 0.86563 | 0.0 | 80.17 Neigh | 0.056888 | 0.056888 | 0.056888 | 0.0 | 5.27 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 3.52 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.03 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.14 Other | | 0.1174 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651021 -390.4297 -390.4297 -102.54457 -30.910833 3.2060867 -279.92896 -390.4297 0 1651100 -390.43166 -390.43166 20.258754 4.6209291 23.212348 32.942986 -390.43166 0 1651200 -390.43176 -390.43176 2.555918 -2.1976538 4.1091295 5.7562782 -390.43176 0 1651300 -390.43177 -390.43177 -3.5651796 -2.0329252 -1.5224062 -7.1402072 -390.43177 0 1651400 -390.43177 -390.43177 -2.5127079 0.16654795 -4.5536784 -3.1509934 -390.43177 0 1651500 -390.43177 -390.43177 -0.16532875 -0.36263504 -0.10506096 -0.028290245 -390.43177 0 1651600 -390.43177 -390.43177 0.04165056 -0.013250407 0.051046361 0.087155726 -390.43177 0 1651700 -390.43177 -390.43177 0.0304766 0.024853236 0.01064689 0.055929673 -390.43177 0 1651800 -390.43177 -390.43177 -0.001764423 0.01371311 0.025609275 -0.044615654 -390.43177 0 1651900 -390.43177 -390.43177 -0.00022136419 -0.0034213359 0.00047952027 0.0022777231 -390.43177 0 1651970 -390.43177 -390.43177 0.0087028163 0.011871389 0.0069910582 0.0072460021 -390.43177 0 Loop time of 0.729387 on 1 procs for 949 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.429696073 -390.431773002 -390.431773002 Force two-norm initial, final = 0.357743 1.93314e-05 Force max component initial, final = 0.337571 1.43111e-05 Final line search alpha, max atom move = 1 1.43111e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55454 | 0.55454 | 0.55454 | 0.0 | 76.03 Neigh | 0.071091 | 0.071091 | 0.071091 | 0.0 | 9.75 Comm | 0.027565 | 0.027565 | 0.027565 | 0.0 | 3.78 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.14 Other | | 0.07501 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 197 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651970 -390.46015 -390.46015 -102.73876 1.8569488 25.860629 -335.93385 -390.46015 0 1652000 -390.46206 -390.46206 -32.237277 -45.278577 -26.889251 -24.544002 -390.46206 0 1652100 -390.46237 -390.46237 4.7277341 15.12868 3.9753614 -4.9208387 -390.46237 0 1652200 -390.46237 -390.46237 -0.11925482 -0.11815707 -0.42189385 0.18228645 -390.46237 0 1652300 -390.46237 -390.46237 1.9392729 2.2699302 2.346387 1.2015015 -390.46237 0 1652400 -390.46238 -390.46238 0.093766724 0.022802853 0.12683208 0.13166524 -390.46238 0 1652500 -390.46238 -390.46238 -0.18373965 -0.2351022 -0.018138909 -0.29797784 -390.46238 0 1652600 -390.46238 -390.46238 -0.0044061881 0.0018934989 -0.0028858954 -0.012226168 -390.46238 0 1652700 -390.46238 -390.46238 0.00712167 0.0075870133 0.0080753078 0.0057026888 -390.46238 0 1652777 -390.46238 -390.46238 0.00050924812 0.00068953754 0.00024065032 0.00059755652 -390.46238 0 Loop time of 0.585611 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460154733 -390.462375328 -390.462375328 Force two-norm initial, final = 0.420507 1.64818e-06 Force max component initial, final = 0.404987 8.30903e-07 Final line search alpha, max atom move = 1 8.30903e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47941 | 0.47941 | 0.47941 | 0.0 | 81.87 Neigh | 0.020644 | 0.020644 | 0.020644 | 0.0 | 3.53 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 3.53 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.14 Other | | 0.06389 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652777 -390.49058 -390.49058 -102.14314 7.9475945 14.971928 -329.34895 -390.49058 0 1652800 -390.4919 -390.4919 -18.730977 -5.5596829 -23.05677 -27.576479 -390.4919 0 1652900 -390.4922 -390.4922 -17.599248 -15.826157 -22.309264 -14.662323 -390.4922 0 1653000 -390.49222 -390.49222 0.78351308 0.74714559 1.2124181 0.39097554 -390.49222 0 1653100 -390.49222 -390.49222 -0.36431456 -0.46999139 -0.34051349 -0.28243879 -390.49222 0 1653200 -390.49222 -390.49222 -0.07848549 0.015159046 -0.14962247 -0.10099305 -390.49222 0 1653300 -390.49222 -390.49222 -0.10549078 -0.052107017 -0.078755453 -0.18560988 -390.49222 0 1653400 -390.49222 -390.49222 -0.0073408149 -0.01828972 -0.002707581 -0.001025144 -390.49222 0 1653460 -390.49222 -390.49222 0.007169617 0.015246108 -0.0005805631 0.0068433063 -390.49222 0 Loop time of 0.519254 on 1 procs for 683 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490575479 -390.492217383 -390.492217383 Force two-norm initial, final = 0.408586 2.43076e-05 Force max component initial, final = 0.396917 1.83658e-05 Final line search alpha, max atom move = 1 1.83658e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40104 | 0.40104 | 0.40104 | 0.0 | 77.23 Neigh | 0.045184 | 0.045184 | 0.045184 | 0.0 | 8.70 Comm | 0.019248 | 0.019248 | 0.019248 | 0.0 | 3.71 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.13 Other | | 0.05297 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653460 -390.51281 -390.51281 -109.54599 -30.830235 -22.831398 -274.97634 -390.51281 0 1653500 -390.51362 -390.51362 -43.574358 -48.027378 -39.220757 -43.474939 -390.51362 0 1653600 -390.51369 -390.51369 4.267261 8.7328307 4.0748676 -0.0059153347 -390.51369 0 1653700 -390.5137 -390.5137 0.39488125 0.60017933 1.5383222 -0.95385776 -390.5137 0 1653800 -390.5137 -390.5137 -0.37347655 -0.37544822 -0.47862293 -0.2663585 -390.5137 0 1653900 -390.5137 -390.5137 -0.048581725 -0.02709755 -0.02271533 -0.095932296 -390.5137 0 1654000 -390.5137 -390.5137 -0.028386066 -0.038180685 -0.024903923 -0.02207359 -390.5137 0 1654100 -390.5137 -390.5137 0.00021873078 0.0027294523 0.00031507855 -0.0023883385 -390.5137 0 1654200 -390.5137 -390.5137 -1.476007e-05 2.9746855e-05 -2.0764444e-05 -5.326262e-05 -390.5137 0 1654300 -390.5137 -390.5137 4.4697451e-09 2.380334e-09 9.8277956e-09 1.2011056e-09 -390.5137 0 1654389 -390.5137 -390.5137 3.3601933e-09 4.8530135e-09 2.8483606e-09 2.3792057e-09 -390.5137 0 Loop time of 0.685269 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512809961 -390.513698634 -390.513698634 Force two-norm initial, final = 0.341524 8.10611e-12 Force max component initial, final = 0.331317 5.84551e-12 Final line search alpha, max atom move = 1 5.84551e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54898 | 0.54898 | 0.54898 | 0.0 | 80.11 Neigh | 0.037528 | 0.037528 | 0.037528 | 0.0 | 5.48 Comm | 0.024577 | 0.024577 | 0.024577 | 0.0 | 3.59 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.14 Other | | 0.07305 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654389 -390.52109 -390.52109 -34.310279 -8.2003403 -2.409399 -92.321096 -390.52109 0 1654400 -390.52113 -390.52113 6.5763277 7.6326172 6.1422435 5.9541224 -390.52113 0 1654500 -390.52116 -390.52116 1.7402379 1.7811565 2.2873144 1.1522428 -390.52116 0 1654600 -390.52116 -390.52116 -0.29371099 -0.50153365 -0.50778171 0.1281824 -390.52116 0 1654700 -390.52116 -390.52116 0.12220939 0.14978531 0.10289192 0.11395093 -390.52116 0 1654800 -390.52116 -390.52116 -0.0014649166 0.039491153 0.0014006091 -0.045286512 -390.52116 0 1654900 -390.52116 -390.52116 -0.0043080531 0.014314677 -0.030655906 0.0034170699 -390.52116 0 1655000 -390.52116 -390.52116 -0.014707377 -0.030241047 -0.011320786 -0.0025602973 -390.52116 0 1655082 -390.52116 -390.52116 0.011141553 0.0070272243 0.014675794 0.01172164 -390.52116 0 Loop time of 0.478219 on 1 procs for 693 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521094562 -390.521160882 -390.521160882 Force two-norm initial, final = 0.112505 2.55178e-05 Force max component initial, final = 0.111216 1.76778e-05 Final line search alpha, max atom move = 1 1.76778e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39511 | 0.39511 | 0.39511 | 0.0 | 82.62 Neigh | 0.014495 | 0.014495 | 0.014495 | 0.0 | 3.03 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 3.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.14 Other | | 0.05152 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655082 -390.51276 -390.51276 42.404705 7.6747073 16.631562 102.90784 -390.51276 0 1655100 -390.513 -390.513 -79.833688 -89.482534 -53.812483 -96.206045 -390.513 0 1655200 -390.51304 -390.51304 -5.0552361 -5.9664895 -5.2776767 -3.9215422 -390.51304 0 1655300 -390.51304 -390.51304 0.28913089 0.0034709513 0.36034167 0.50358005 -390.51304 0 1655400 -390.51304 -390.51304 0.92386029 1.1537879 0.98814596 0.62964704 -390.51304 0 1655500 -390.51304 -390.51304 0.032837255 -0.02812884 0.061665241 0.064975363 -390.51304 0 1655600 -390.51304 -390.51304 0.0010485462 0.0014633829 0.0045269926 -0.0028447371 -390.51304 0 1655700 -390.51304 -390.51304 0.0018437795 0.0026922904 0.0023946297 0.00044441851 -390.51304 0 1655800 -390.51304 -390.51304 0.00028212938 5.7108443e-06 0.00029864726 0.00054203004 -390.51304 0 1655900 -390.51304 -390.51304 -1.0874648e-07 5.1677827e-07 -7.935648e-07 -4.9452909e-08 -390.51304 0 1656000 -390.51304 -390.51304 -1.8224744e-08 -3.660295e-08 -8.8188558e-09 -9.2524265e-09 -390.51304 0 1656100 -390.51304 -390.51304 -2.4683122e-09 -1.315702e-08 5.3705075e-09 3.8157608e-10 -390.51304 0 1656113 -390.51304 -390.51304 3.2569859e-09 1.1079066e-08 -3.3654633e-09 2.0573555e-09 -390.51304 0 Loop time of 0.750883 on 1 procs for 1031 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512758 -390.513043411 -390.513043411 Force two-norm initial, final = 0.1359 1.42494e-11 Force max component initial, final = 0.123962 1.33476e-11 Final line search alpha, max atom move = 1 1.33476e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61207 | 0.61207 | 0.61207 | 0.0 | 81.51 Neigh | 0.029831 | 0.029831 | 0.029831 | 0.0 | 3.97 Comm | 0.026037 | 0.026037 | 0.026037 | 0.0 | 3.47 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.15 Other | | 0.08157 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 84 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656113 -390.49026 -390.49026 115.57259 24.317983 35.715232 286.68456 -390.49026 0 1656200 -390.49158 -390.49158 3.393462 3.7453465 -4.4491627 10.884202 -390.49158 0 1656300 -390.49162 -390.49162 1.845337 0.67083806 -1.0331559 5.8983287 -390.49162 0 1656400 -390.49162 -390.49162 0.20181221 0.20861711 0.57843803 -0.1816185 -390.49162 0 1656500 -390.49162 -390.49162 -0.095619145 0.39391028 -0.64805189 -0.032715827 -390.49162 0 1656600 -390.49162 -390.49162 -0.1346999 -0.1723812 -0.050320635 -0.18139788 -390.49162 0 1656700 -390.49162 -390.49162 -0.14698309 -0.21815273 -0.080162095 -0.14263445 -390.49162 0 1656800 -390.49162 -390.49162 0.0046970625 0.0033572486 0.0048610759 0.005872863 -390.49162 0 1656842 -390.49162 -390.49162 -0.0013795531 -0.0014228847 -0.0014330216 -0.0012827532 -390.49162 0 Loop time of 0.538015 on 1 procs for 729 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49025948 -390.491620366 -390.491620366 Force two-norm initial, final = 0.366153 2.99077e-06 Force max component initial, final = 0.345366 1.72672e-06 Final line search alpha, max atom move = 1 1.72672e-06 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40435 | 0.40435 | 0.40435 | 0.0 | 75.16 Neigh | 0.059926 | 0.059926 | 0.059926 | 0.0 | 11.14 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 3.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.15 Other | | 0.05258 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656842 -390.45919 -390.45919 134.04098 25.241606 30.471376 346.40996 -390.45919 0 1656900 -390.46142 -390.46142 10.856237 -22.355456 27.750608 27.173558 -390.46142 0 1657000 -390.46157 -390.46157 -3.1727394 -8.0329627 1.1862545 -2.6715101 -390.46157 0 1657100 -390.46157 -390.46157 -0.96194683 -0.37556313 -1.1021592 -1.4081181 -390.46157 0 1657200 -390.46157 -390.46157 0.18976258 0.15671079 0.039197885 0.37337906 -390.46157 0 1657300 -390.46157 -390.46157 -0.033490374 -0.081111755 0.018357985 -0.037717352 -390.46157 0 1657400 -390.46157 -390.46157 0.060447621 -0.023382181 0.15870873 0.046016316 -390.46157 0 1657500 -390.46157 -390.46157 0.018809568 0.054520691 -0.0018450382 0.0037530512 -390.46157 0 1657600 -390.46157 -390.46157 0.0022138854 0.0017335182 0.005155698 -0.00024756004 -390.46157 0 1657700 -390.46157 -390.46157 0.0012814807 0.002201764 0.00043104734 0.0012116307 -390.46157 0 1657788 -390.46157 -390.46157 1.4192085e-05 -2.5127031e-06 3.824189e-05 6.847067e-06 -390.46157 0 Loop time of 0.646195 on 1 procs for 946 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459193048 -390.461571871 -390.461571871 Force two-norm initial, final = 0.443677 7.08816e-08 Force max component initial, final = 0.417395 4.60929e-08 Final line search alpha, max atom move = 1 4.60929e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51323 | 0.51323 | 0.51323 | 0.0 | 79.42 Neigh | 0.041983 | 0.041983 | 0.041983 | 0.0 | 6.50 Comm | 0.02335 | 0.02335 | 0.02335 | 0.0 | 3.61 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.14 Other | | 0.06656 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657788 -390.42611 -390.42611 104.58715 -6.6427868 -26.961173 347.36541 -390.42611 0 1657800 -390.42782 -390.42782 -59.894389 -128.38025 -58.860705 7.5577864 -390.42782 0 1657900 -390.42857 -390.42857 1.2877681 -2.9291219 8.7487034 -1.9562772 -390.42857 0 1658000 -390.42861 -390.42861 6.709869 1.1204597 7.342322 11.666825 -390.42861 0 1658100 -390.42862 -390.42862 0.43490001 -0.83573235 1.9184074 0.22202501 -390.42862 0 1658200 -390.42862 -390.42862 -0.9062592 -1.4673706 -0.5441402 -0.70726683 -390.42862 0 1658300 -390.42862 -390.42862 -0.079170409 -0.095363342 -0.071720845 -0.07042704 -390.42862 0 1658400 -390.42862 -390.42862 0.13238059 0.17393429 0.11636678 0.10684071 -390.42862 0 1658500 -390.42862 -390.42862 -9.5612697e-05 -0.0020901446 0.0028059784 -0.0010026719 -390.42862 0 1658600 -390.42862 -390.42862 -0.0037250526 -0.0016012616 -0.0038562312 -0.0057176649 -390.42862 0 1658700 -390.42862 -390.42862 0.0001092992 -0.00091982388 0.00080028966 0.0004474318 -390.42862 0 1658800 -390.42862 -390.42862 0.0030693189 0.0034963141 0.0027508727 0.0029607699 -390.42862 0 1658900 -390.42862 -390.42862 5.8431712e-06 6.2770641e-06 6.1906532e-06 5.0617963e-06 -390.42862 0 1659000 -390.42862 -390.42862 1.578501e-07 1.8739144e-07 6.2426531e-08 2.2373234e-07 -390.42862 0 1659100 -390.42862 -390.42862 1.2284891e-08 1.510395e-08 2.3072596e-08 -1.3218724e-09 -390.42862 0 1659112 -390.42862 -390.42862 1.5388518e-09 1.117919e-09 2.509835e-09 9.8880136e-10 -390.42862 0 Loop time of 0.939401 on 1 procs for 1324 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426109989 -390.428621276 -390.428621276 Force two-norm initial, final = 0.444963 5.77767e-12 Force max component initial, final = 0.418656 3.02626e-12 Final line search alpha, max atom move = 1 3.02626e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74748 | 0.74748 | 0.74748 | 0.0 | 79.57 Neigh | 0.05826 | 0.05826 | 0.05826 | 0.0 | 6.20 Comm | 0.033645 | 0.033645 | 0.033645 | 0.0 | 3.58 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.03 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.14 Other | | 0.09837 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659112 -390.39527 -390.39527 128.60826 33.236245 -16.786336 369.37487 -390.39527 0 1659200 -390.39771 -390.39771 -4.0100374 -2.1613124 -4.0264787 -5.8423212 -390.39771 0 1659300 -390.39782 -390.39782 -1.4049655 -9.1431831 0.66492437 4.2633623 -390.39782 0 1659400 -390.39784 -390.39784 -8.264744 -12.041452 -9.4394213 -3.3133585 -390.39784 0 1659500 -390.39784 -390.39784 -1.5458129 -1.7223857 -1.2828202 -1.6322328 -390.39784 0 1659600 -390.39784 -390.39784 0.996893 0.80762104 1.3677825 0.81527545 -390.39784 0 1659700 -390.39784 -390.39784 0.019094204 0.062708739 0.033498791 -0.03892492 -390.39784 0 1659800 -390.39784 -390.39784 0.017581706 0.17059532 -0.10288136 -0.014968839 -390.39784 0 1659859 -390.39784 -390.39784 0.0079902688 -0.0050086926 0.023765802 0.0052136966 -390.39784 0 Loop time of 0.620323 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.395268881 -390.397838368 -390.397838368 Force two-norm initial, final = 0.473274 3.35361e-05 Force max component initial, final = 0.445314 2.86654e-05 Final line search alpha, max atom move = 1 2.86654e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44311 | 0.44311 | 0.44311 | 0.0 | 71.43 Neigh | 0.091166 | 0.091166 | 0.091166 | 0.0 | 14.70 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 3.94 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.13 Other | | 0.06064 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 246 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659859 -390.36959 -390.36959 162.10306 93.751594 6.7167158 385.84087 -390.36959 0 1659900 -390.37186 -390.37186 -11.687762 -2.0367819 -9.4540413 -23.572462 -390.37186 0 1660000 -390.37207 -390.37207 -8.5820968 -12.805412 -7.816958 -5.1239205 -390.37207 0 1660100 -390.37217 -390.37217 -0.77846531 -3.1203208 -1.0054009 1.7903258 -390.37217 0 1660200 -390.37218 -390.37218 -1.9464169 -3.729205 -1.605881 -0.50416491 -390.37218 0 1660300 -390.37218 -390.37218 0.1108037 0.16689318 0.092296213 0.073221721 -390.37218 0 1660400 -390.37218 -390.37218 -1.1284289 -2.8639395 -0.31003854 -0.2113088 -390.37218 0 1660500 -390.37218 -390.37218 0.031308983 0.014733046 0.028197592 0.050996311 -390.37218 0 1660600 -390.37218 -390.37218 0.0083049008 0.036290258 -0.0012217452 -0.01015381 -390.37218 0 1660700 -390.37218 -390.37218 0.00088446943 -0.0020760764 -0.0028488258 0.0075783104 -390.37218 0 1660800 -390.37218 -390.37218 -0.0012753223 -0.010791648 0.0053764106 0.0015892709 -390.37218 0 1660900 -390.37218 -390.37218 0.0021620132 0.0024810541 0.0031748607 0.00083012487 -390.37218 0 1661000 -390.37218 -390.37218 -0.0076354131 -0.010411052 -0.0013639411 -0.011131246 -390.37218 0 1661100 -390.37218 -390.37218 -0.0010527594 -0.0017462051 0.00011499424 -0.0015270671 -390.37218 0 1661113 -390.37218 -390.37218 0.0043835373 0.0069247464 0.0031606513 0.003065214 -390.37218 0 Loop time of 0.955392 on 1 procs for 1254 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369594363 -390.37217705 -390.37217705 Force two-norm initial, final = 0.500939 9.99299e-06 Force max component initial, final = 0.465295 8.3536e-06 Final line search alpha, max atom move = 1 8.3536e-06 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7423 | 0.7423 | 0.7423 | 0.0 | 77.70 Neigh | 0.077388 | 0.077388 | 0.077388 | 0.0 | 8.10 Comm | 0.035404 | 0.035404 | 0.035404 | 0.0 | 3.71 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.03 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.15 Other | | 0.09862 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 222 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661113 -390.38542 -390.38542 -156.80818 -71.790719 -60.37677 -338.25705 -390.38542 0 1661200 -390.38683 -390.38683 2.750585 6.8872276 1.7599676 -0.39544032 -390.38683 0 1661300 -390.38692 -390.38692 -2.8928699 -1.6679574 -4.3341656 -2.6764868 -390.38692 0 1661400 -390.38693 -390.38693 -0.53608935 -1.7647135 -0.10686427 0.26330968 -390.38693 0 1661500 -390.38693 -390.38693 0.015553329 -0.049665499 0.036565538 0.059759948 -390.38693 0 1661600 -390.38693 -390.38693 -0.27680488 0.28195298 -0.061971211 -1.0503964 -390.38693 0 1661700 -390.38693 -390.38693 0.069863772 0.0034771085 0.16703136 0.03908285 -390.38693 0 1661800 -390.38693 -390.38693 0.034157134 -0.030215879 0.13112223 0.0015650459 -390.38693 0 1661900 -390.38693 -390.38693 0.0042503596 0.0072344832 0.0074387266 -0.0019221312 -390.38693 0 1662000 -390.38693 -390.38693 0.02316499 0.027120379 0.034404087 0.0079705056 -390.38693 0 1662035 -390.38693 -390.38693 -0.0019965509 -0.0012247013 -0.0067391484 0.0019741969 -390.38693 0 Loop time of 0.696814 on 1 procs for 922 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.385418886 -390.386929003 -390.386929003 Force two-norm initial, final = 0.434279 1.09331e-05 Force max component initial, final = 0.40806 8.12655e-06 Final line search alpha, max atom move = 1 8.12655e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54045 | 0.54045 | 0.54045 | 0.0 | 77.56 Neigh | 0.058382 | 0.058382 | 0.058382 | 0.0 | 8.38 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 3.65 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.14 Other | | 0.07139 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662035 -390.36383 -390.36383 180.52511 145.44042 18.603262 377.53166 -390.36383 0 1662100 -390.36622 -390.36622 -35.170066 -55.308101 -10.684483 -39.517614 -390.36622 0 1662200 -390.36637 -390.36637 -9.0961365 -28.446584 -10.90969 12.067864 -390.36637 0 1662300 -390.36639 -390.36639 1.9897481 2.7476772 1.8551972 1.3663699 -390.36639 0 1662400 -390.36639 -390.36639 0.37300929 0.4747643 0.23689057 0.407373 -390.36639 0 1662500 -390.3664 -390.3664 1.1522853 1.090537 0.76476387 1.601555 -390.3664 0 1662600 -390.3664 -390.3664 0.023912413 0.07728313 -0.0071075452 0.0015616538 -390.3664 0 1662700 -390.3664 -390.3664 0.1046167 0.18188385 0.05929443 0.072671834 -390.3664 0 1662800 -390.3664 -390.3664 0.024744024 -0.0081493675 0.02901643 0.053365009 -390.3664 0 1662900 -390.3664 -390.3664 -0.028968434 -0.048224694 -0.025897052 -0.012783557 -390.3664 0 1663000 -390.3664 -390.3664 -0.0025650379 0.010904215 -0.0051243716 -0.013474957 -390.3664 0 1663062 -390.3664 -390.3664 -0.0088356641 -0.021002537 -0.0064791766 0.00097472166 -390.3664 0 Loop time of 0.776097 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363834838 -390.366395936 -390.366395936 Force two-norm initial, final = 0.507664 2.67348e-05 Force max component initial, final = 0.45529 2.53366e-05 Final line search alpha, max atom move = 1 2.53366e-05 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60213 | 0.60213 | 0.60213 | 0.0 | 77.58 Neigh | 0.064463 | 0.064463 | 0.064463 | 0.0 | 8.31 Comm | 0.02829 | 0.02829 | 0.02829 | 0.0 | 3.65 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.14 Other | | 0.07996 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14459 Ave neighs/atom = 124.647 Neighbor list builds = 187 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663062 -390.35063 -390.35063 111.63852 44.127428 -8.4140921 299.20221 -390.35063 0 1663100 -390.35184 -390.35184 -45.552297 -56.736533 -39.999505 -39.920854 -390.35184 0 1663200 -390.35199 -390.35199 -4.3545886 -6.2712196 -5.9393655 -0.85318078 -390.35199 0 1663300 -390.35201 -390.35201 1.7330377 3.3136893 1.3330321 0.55239179 -390.35201 0 1663400 -390.35201 -390.35201 1.1077043 1.7684236 0.32362952 1.2310597 -390.35201 0 1663500 -390.35201 -390.35201 -0.15698027 -0.17628769 -0.14226639 -0.15238674 -390.35201 0 1663600 -390.35201 -390.35201 0.0042972373 -0.020673472 0.035111419 -0.0015462352 -390.35201 0 1663700 -390.35201 -390.35201 0.054558041 0.0094703942 0.17729473 -0.023091 -390.35201 0 1663800 -390.35201 -390.35201 -0.026297082 -0.041163477 -0.035371795 -0.0023559736 -390.35201 0 1663900 -390.35201 -390.35201 -0.0095619902 -0.0094688923 -0.0042651579 -0.01495192 -390.35201 0 1664000 -390.35201 -390.35201 -0.0082641609 -0.010242751 -0.00096674989 -0.013582981 -390.35201 0 1664100 -390.35201 -390.35201 -0.0038345987 -0.002771074 0.00085632277 -0.009589045 -390.35201 0 1664200 -390.35201 -390.35201 0.003987297 0.0077218505 0.0018182382 0.0024218022 -390.35201 0 1664277 -390.35201 -390.35201 -0.0017511255 -8.6309758e-05 -0.0044873819 -0.00067968491 -390.35201 0 Loop time of 0.893014 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350633578 -390.352010861 -390.352010861 Force two-norm initial, final = 0.379335 6.26933e-06 Force max component initial, final = 0.360982 5.416e-06 Final line search alpha, max atom move = 1 5.416e-06 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70305 | 0.70305 | 0.70305 | 0.0 | 78.73 Neigh | 0.063391 | 0.063391 | 0.063391 | 0.0 | 7.10 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 3.62 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.13 Other | | 0.09281 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 174 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664277 -390.34075 -390.34075 123.78145 83.515567 -1.2147127 289.0435 -390.34075 0 1664300 -390.34161 -390.34161 71.740892 62.290061 80.95334 71.979274 -390.34161 0 1664400 -390.34187 -390.34187 -11.797563 -6.8172444 -18.616808 -9.9586371 -390.34187 0 1664500 -390.34189 -390.34189 2.8063477 15.076867 -9.369248 2.7114242 -390.34189 0 1664600 -390.3419 -390.3419 -0.3379718 0.24315926 -1.0003657 -0.25670894 -390.3419 0 1664700 -390.3419 -390.3419 -1.2030819 0.18092927 -2.8539272 -0.93624786 -390.3419 0 1664800 -390.34191 -390.34191 -0.34830909 -1.5413903 0.60967128 -0.11320828 -390.34191 0 1664900 -390.34191 -390.34191 0.013566352 0.011763511 0.033358663 -0.0044231174 -390.34191 0 1665000 -390.34191 -390.34191 -0.16403355 0.1342102 -0.87561266 0.24930179 -390.34191 0 1665100 -390.34191 -390.34191 0.0027121124 0.003934005 0.0039122181 0.00029011402 -390.34191 0 1665200 -390.34191 -390.34191 -0.001540931 -0.0015102934 -0.0024476441 -0.00066485544 -390.34191 0 1665300 -390.34191 -390.34191 -0.00082785722 -0.0024852292 0.00085403998 -0.00085238244 -390.34191 0 1665400 -390.34191 -390.34191 2.6500865e-06 -1.2602359e-05 9.1706201e-08 2.0460912e-05 -390.34191 0 1665473 -390.34191 -390.34191 -2.1133373e-05 -1.4614272e-05 -2.0486186e-05 -2.8299661e-05 -390.34191 0 Loop time of 0.824947 on 1 procs for 1196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340747283 -390.341905339 -390.341905339 Force two-norm initial, final = 0.37409 4.69446e-08 Force max component initial, final = 0.348802 3.41481e-08 Final line search alpha, max atom move = 1 3.41481e-08 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6721 | 0.6721 | 0.6721 | 0.0 | 81.47 Neigh | 0.034315 | 0.034315 | 0.034315 | 0.0 | 4.16 Comm | 0.029255 | 0.029255 | 0.029255 | 0.0 | 3.55 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.03 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.15 Other | | 0.08784 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665473 -390.33503 -390.33503 78.399051 118.03446 -18.382134 135.54483 -390.33503 0 1665500 -390.33538 -390.33538 62.835189 55.132441 59.147464 74.225662 -390.33538 0 1665600 -390.33542 -390.33542 -5.3545931 -10.749705 3.1649252 -8.4789997 -390.33542 0 1665700 -390.33543 -390.33543 -0.44181497 -0.93255312 0.31844317 -0.71133495 -390.33543 0 1665800 -390.33543 -390.33543 0.36987609 0.082525759 0.31349179 0.71361073 -390.33543 0 1665900 -390.33543 -390.33543 -0.28759686 0.1109715 -0.72025976 -0.25350233 -390.33543 0 1666000 -390.33543 -390.33543 0.082678581 0.29884213 -0.24201135 0.19120497 -390.33543 0 1666100 -390.33543 -390.33543 0.0018951238 0.020063778 0.080266259 -0.094644666 -390.33543 0 1666200 -390.33543 -390.33543 0.0068655217 0.0022397435 0.070963961 -0.05260714 -390.33543 0 1666300 -390.33543 -390.33543 0.00073537351 0.01666424 -0.01431815 -0.00013996894 -390.33543 0 1666374 -390.33543 -390.33543 0.0047187405 0.0099345437 0.0011057268 0.0031159509 -390.33543 0 Loop time of 0.631157 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335034183 -390.335433341 -390.335433341 Force two-norm initial, final = 0.226365 1.32334e-05 Force max component initial, final = 0.163614 1.19922e-05 Final line search alpha, max atom move = 1 1.19922e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52095 | 0.52095 | 0.52095 | 0.0 | 82.54 Neigh | 0.019211 | 0.019211 | 0.019211 | 0.0 | 3.04 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 3.45 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.15 Other | | 0.06813 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666374 -390.33284 -390.33284 90.964142 171.74631 -10.7979 111.94401 -390.33284 0 1666400 -390.333 -390.333 13.296072 13.417097 12.862712 13.608408 -390.333 0 1666500 -390.33308 -390.33308 -2.1944364 -1.0356206 -4.8102748 -0.73741394 -390.33308 0 1666600 -390.33309 -390.33309 20.046489 20.173401 21.665776 18.30029 -390.33309 0 1666700 -390.33309 -390.33309 -0.21010187 -0.42541398 -0.094598427 -0.1102932 -390.33309 0 1666770 -390.33309 -390.33309 -0.053344974 -0.10196376 -0.14625091 0.088179748 -390.33309 0 Loop time of 0.314435 on 1 procs for 396 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332844322 -390.333086754 -390.333086754 Force two-norm initial, final = 0.252349 0.00024914 Force max component initial, final = 0.207339 0.000176598 Final line search alpha, max atom move = 1 0.000176598 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23523 | 0.23523 | 0.23523 | 0.0 | 74.81 Neigh | 0.035132 | 0.035132 | 0.035132 | 0.0 | 11.17 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 3.78 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.13 Other | | 0.03172 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666770 -390.33263 -390.33263 1.2419643 2.4591219 -14.628888 15.895659 -390.33263 0 1666800 -390.33264 -390.33264 -3.7835576 -1.9409735 -7.9312538 -1.4784455 -390.33264 0 1666900 -390.33264 -390.33264 -0.14285961 0.14973709 -0.75454124 0.17622532 -390.33264 0 1667000 -390.33264 -390.33264 -0.0021123514 -0.037064291 0.029360811 0.0013664265 -390.33264 0 1667100 -390.33264 -390.33264 0.010453857 0.011563672 0.019528066 0.00026983271 -390.33264 0 1667200 -390.33264 -390.33264 0.0072455815 -0.018474938 0.012861104 0.027350578 -390.33264 0 1667300 -390.33264 -390.33264 0.0044022925 0.0021322167 0.013085285 -0.0020106245 -390.33264 0 1667378 -390.33264 -390.33264 0.0006077336 0.0011345091 0.00074450644 -5.5814754e-05 -390.33264 0 Loop time of 0.435317 on 1 procs for 608 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332628215 -390.332638627 -390.332638627 Force two-norm initial, final = 0.0282767 1.76362e-06 Force max component initial, final = 0.0191925 1.36983e-06 Final line search alpha, max atom move = 1 1.36983e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36403 | 0.36403 | 0.36403 | 0.0 | 83.62 Neigh | 0.0066209 | 0.0066209 | 0.0066209 | 0.0 | 1.52 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 3.35 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.15 Other | | 0.04928 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667378 -390.33183 -390.33183 -7.7426188 8.3260244 -9.198411 -22.35547 -390.33183 0 1667400 -390.33183 -390.33183 -0.79426936 -2.0820496 1.6082028 -1.9089613 -390.33183 0 1667500 -390.33183 -390.33183 0.086503526 -0.0029568798 0.26879966 -0.0063322071 -390.33183 0 1667600 -390.33183 -390.33183 0.042369651 0.015002437 0.034204037 0.077902479 -390.33183 0 1667700 -390.33183 -390.33183 0.0098227004 0.0075698629 0.016467178 0.0054310604 -390.33183 0 1667800 -390.33183 -390.33183 0.00017338238 -0.0033152978 -0.00075793218 0.0045933772 -390.33183 0 1667900 -390.33183 -390.33183 4.3547169e-05 -0.00099444082 0.0019050688 -0.00077998644 -390.33183 0 1668000 -390.33183 -390.33183 3.4449068e-05 0.0001091095 0.00010677 -0.0001125323 -390.33183 0 1668052 -390.33183 -390.33183 1.2207977e-06 -1.3614195e-05 9.5182853e-06 7.7583029e-06 -390.33183 0 Loop time of 0.475841 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331826508 -390.331833308 -390.331833308 Force two-norm initial, final = 0.0318168 2.41704e-08 Force max component initial, final = 0.0269925 1.64375e-08 Final line search alpha, max atom move = 1 1.64375e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40467 | 0.40467 | 0.40467 | 0.0 | 85.04 Neigh | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.40 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 3.27 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.16 Other | | 0.05285 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668052 -390.3317 -390.3317 -73.865127 -105.27407 -11.277199 -105.04411 -390.3317 0 1668100 -390.33184 -390.33184 3.4701127 3.9450543 3.3030582 3.1622255 -390.33184 0 1668200 -390.33185 -390.33185 -5.6853405 -4.9418256 -10.191029 -1.923167 -390.33185 0 1668300 -390.33186 -390.33186 -0.60125292 0.32273508 -2.4700631 0.34356927 -390.33186 0 1668400 -390.33186 -390.33186 0.73550593 1.4953394 -0.69406929 1.4052477 -390.33186 0 1668500 -390.33186 -390.33186 0.48704892 0.89645538 0.41660694 0.14808443 -390.33186 0 1668600 -390.33186 -390.33186 -0.03029091 -0.081845662 -0.019190046 0.010162978 -390.33186 0 1668700 -390.33186 -390.33186 -0.012641786 -0.014043388 -0.016637503 -0.0072444657 -390.33186 0 1668800 -390.33186 -390.33186 0.012908161 -0.0048149795 0.026000433 0.017539029 -390.33186 0 1668900 -390.33186 -390.33186 0.0062874562 0.0017537935 0.0069902319 0.010118343 -390.33186 0 1669000 -390.33186 -390.33186 0.011229781 0.019163288 -0.0044084615 0.018934515 -390.33186 0 1669095 -390.33186 -390.33186 -0.017097193 -0.028412566 -0.011479395 -0.011399619 -390.33186 0 Loop time of 0.729796 on 1 procs for 1043 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331695512 -390.331858076 -390.331858076 Force two-norm initial, final = 0.184483 4.26922e-05 Force max component initial, final = 0.127109 3.43048e-05 Final line search alpha, max atom move = 1 3.43048e-05 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61177 | 0.61177 | 0.61177 | 0.0 | 83.83 Neigh | 0.013634 | 0.013634 | 0.013634 | 0.0 | 1.87 Comm | 0.024419 | 0.024419 | 0.024419 | 0.0 | 3.35 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.15 Other | | 0.07869 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669095 -390.33571 -390.33571 -83.350319 -119.61347 -3.4515362 -126.98595 -390.33571 0 1669100 -390.33573 -390.33573 25.233383 -6.4431857 84.017346 -1.874011 -390.33573 0 1669200 -390.33605 -390.33605 11.376833 7.3207133 20.116832 6.6929551 -390.33605 0 1669300 -390.33606 -390.33606 3.4104222 7.2215609 -1.86664 4.8763457 -390.33606 0 1669400 -390.33607 -390.33607 -0.43042414 -0.12333481 0.32686955 -1.4948071 -390.33607 0 1669500 -390.33607 -390.33607 0.15330189 0.013557652 0.14887035 0.29747766 -390.33607 0 1669600 -390.33607 -390.33607 0.024879865 0.017982404 0.024068232 0.032588958 -390.33607 0 1669700 -390.33607 -390.33607 -0.011126419 -0.017630077 -0.0028996637 -0.012849517 -390.33607 0 1669800 -390.33607 -390.33607 0.00203531 -0.0044803543 0.0058794704 0.0047068137 -390.33607 0 1669882 -390.33607 -390.33607 -0.043500967 -0.035182298 -0.072872023 -0.022448582 -390.33607 0 Loop time of 0.577387 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335708035 -390.336069679 -390.336069679 Force two-norm initial, final = 0.21732 0.000102249 Force max component initial, final = 0.153305 8.79576e-05 Final line search alpha, max atom move = 1 8.79576e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48238 | 0.48238 | 0.48238 | 0.0 | 83.55 Neigh | 0.011519 | 0.011519 | 0.011519 | 0.0 | 2.00 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 3.33 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.16 Other | | 0.06319 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669882 -390.34344 -390.34344 -74.271973 -73.562623 1.8101899 -151.06349 -390.34344 0 1669900 -390.34387 -390.34387 20.787248 33.001795 19.908677 9.451271 -390.34387 0 1670000 -390.34398 -390.34398 0.86538878 4.5356582 -3.4052881 1.4657963 -390.34398 0 1670100 -390.344 -390.344 -3.1221175 -1.816713 -5.0012337 -2.5484059 -390.344 0 1670200 -390.344 -390.344 -2.5819736 0.23095149 -5.9306197 -2.0462525 -390.344 0 1670300 -390.344 -390.344 0.031340452 -0.047771107 0.14380834 -0.0020158744 -390.344 0 1670400 -390.344 -390.344 0.16509884 0.36576052 0.2685019 -0.1389659 -390.344 0 1670500 -390.344 -390.344 0.089322588 -0.096754549 0.26104423 0.10367809 -390.344 0 1670597 -390.344 -390.344 0.0027534957 0.0045371344 0.00072207337 0.0030012792 -390.344 0 Loop time of 0.507733 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343444487 -390.344001464 -390.344001464 Force two-norm initial, final = 0.213855 1.09506e-05 Force max component initial, final = 0.182346 5.47607e-06 Final line search alpha, max atom move = 1 5.47607e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42171 | 0.42171 | 0.42171 | 0.0 | 83.06 Neigh | 0.013501 | 0.013501 | 0.013501 | 0.0 | 2.66 Comm | 0.017011 | 0.017011 | 0.017011 | 0.0 | 3.35 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.14 Other | | 0.05467 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670597 -390.35425 -390.35425 -65.583537 -35.355209 8.6506331 -170.04604 -390.35425 0 1670600 -390.35429 -390.35429 -17.33553 -43.399805 -74.434851 65.828064 -390.35429 0 1670700 -390.355 -390.355 -9.4583459 -8.3906652 -12.460505 -7.5238673 -390.355 0 1670800 -390.35503 -390.35503 8.7047714 22.589787 -2.1390403 5.6635676 -390.35503 0 1670900 -390.35504 -390.35504 1.9919239 2.199942 2.3003321 1.4754976 -390.35504 0 1671000 -390.35504 -390.35504 -0.23628689 0.017428473 -0.51034532 -0.21594383 -390.35504 0 1671100 -390.35504 -390.35504 0.033132341 0.043306533 0.015897732 0.040192759 -390.35504 0 1671200 -390.35504 -390.35504 0.0040256976 -0.016456292 0.026651808 0.0018815771 -390.35504 0 1671300 -390.35504 -390.35504 7.8778635e-05 -0.0016540716 0.0015912369 0.00029917056 -390.35504 0 1671400 -390.35504 -390.35504 0.00034891186 0.00024169072 0.00056683713 0.00023820773 -390.35504 0 1671500 -390.35504 -390.35504 3.8802687e-07 2.1033543e-05 -2.2104236e-06 -1.7659038e-05 -390.35504 0 1671600 -390.35504 -390.35504 -3.1088977e-06 -2.9046947e-06 -3.5557655e-06 -2.8662329e-06 -390.35504 0 1671700 -390.35504 -390.35504 1.0205602e-08 1.8015299e-07 -1.3313085e-07 -1.6405328e-08 -390.35504 0 1671800 -390.35504 -390.35504 -4.2979405e-09 -1.4105621e-08 1.2477725e-08 -1.1265925e-08 -390.35504 0 1671840 -390.35504 -390.35504 -8.0715182e-10 -3.1945623e-09 -7.1917956e-10 1.4922864e-09 -390.35504 0 Loop time of 0.875052 on 1 procs for 1243 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354253914 -390.355037065 -390.355037065 Force two-norm initial, final = 0.22484 5.41217e-12 Force max component initial, final = 0.205226 3.85486e-12 Final line search alpha, max atom move = 1 3.85486e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73477 | 0.73477 | 0.73477 | 0.0 | 83.97 Neigh | 0.014749 | 0.014749 | 0.014749 | 0.0 | 1.69 Comm | 0.028933 | 0.028933 | 0.028933 | 0.0 | 3.31 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.03 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.15 Other | | 0.09499 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671840 -390.36839 -390.36839 -106.63441 -98.303682 -11.664055 -209.93549 -390.36839 0 1671900 -390.36955 -390.36955 8.2270603 7.9070994 12.929011 3.8450704 -390.36955 0 1672000 -390.36958 -390.36958 3.834617 -7.6351799 8.0414672 11.097564 -390.36958 0 1672100 -390.36959 -390.36959 -3.117111 -2.1020666 -3.5360477 -3.7132186 -390.36959 0 1672200 -390.36959 -390.36959 0.38741527 0.37589794 0.55203421 0.23431366 -390.36959 0 1672300 -390.36959 -390.36959 -0.023277906 0.20247429 -0.16503797 -0.10727004 -390.36959 0 1672400 -390.36959 -390.36959 0.1347421 0.23214547 0.1206803 0.051400528 -390.36959 0 1672500 -390.36959 -390.36959 0.6673462 0.8987325 0.87893113 0.22437498 -390.36959 0 1672600 -390.36959 -390.36959 0.12096631 0.096251686 0.16356165 0.10308558 -390.36959 0 1672700 -390.36959 -390.36959 -0.0026723109 -0.00048625847 -0.0092891452 0.0017584711 -390.36959 0 1672800 -390.36959 -390.36959 -0.0014506964 0.00075842935 -0.0016220293 -0.0034884893 -390.36959 0 1672900 -390.36959 -390.36959 -0.00068661679 -0.00068778127 -0.0014015152 2.9446088e-05 -390.36959 0 1673000 -390.36959 -390.36959 3.6784361e-06 -6.482546e-06 7.7322337e-06 9.7856206e-06 -390.36959 0 1673100 -390.36959 -390.36959 -6.3164741e-07 -5.8683736e-07 -7.4518948e-07 -5.6291539e-07 -390.36959 0 1673200 -390.36959 -390.36959 5.3588747e-08 6.5814064e-08 3.8008724e-08 5.6943454e-08 -390.36959 0 1673264 -390.36959 -390.36959 2.7309525e-09 2.7322523e-09 3.1281957e-09 2.3324095e-09 -390.36959 0 Loop time of 1.06183 on 1 procs for 1424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.368387493 -390.369588999 -390.369588999 Force two-norm initial, final = 0.29734 6.47758e-12 Force max component initial, final = 0.253325 3.77368e-12 Final line search alpha, max atom move = 1 3.77368e-12 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87451 | 0.87451 | 0.87451 | 0.0 | 82.36 Neigh | 0.033559 | 0.033559 | 0.033559 | 0.0 | 3.16 Comm | 0.036583 | 0.036583 | 0.036583 | 0.0 | 3.45 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.03 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.14 Other | | 0.1154 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673264 -390.38839 -390.38839 -106.22889 -87.296162 -10.300378 -221.09014 -390.38839 0 1673300 -390.38983 -390.38983 2.6883578 1.8530304 -2.8235107 9.0355538 -390.38983 0 1673400 -390.38995 -390.38995 4.1961666 13.493413 2.5955128 -3.5004256 -390.38995 0 1673500 -390.38996 -390.38996 -3.8211259 -1.3638167 -4.3220448 -5.7775163 -390.38996 0 1673600 -390.38996 -390.38996 1.1401979 0.08335597 1.4028597 1.934378 -390.38996 0 1673700 -390.38996 -390.38996 -0.63992124 -1.1397886 -0.39492499 -0.38505012 -390.38996 0 1673800 -390.38996 -390.38996 -0.0053683544 0.019470047 -0.073601553 0.038026443 -390.38996 0 1673900 -390.38996 -390.38996 -0.094750297 -0.0054239349 -0.19221618 -0.086610777 -390.38996 0 1674000 -390.38996 -390.38996 0.017585888 0.017804355 0.010286387 0.024666922 -390.38996 0 1674100 -390.38996 -390.38996 0.0056736805 0.0036539862 0.0046138002 0.0087532552 -390.38996 0 1674200 -390.38996 -390.38996 0.00042995088 0.0014852961 -0.0015092328 0.0013137894 -390.38996 0 1674300 -390.38996 -390.38996 3.5428695e-05 1.2285392e-05 0.00016585484 -7.1854147e-05 -390.38996 0 1674383 -390.38996 -390.38996 -2.7570703e-06 1.7955222e-05 -1.205822e-05 -1.4168213e-05 -390.38996 0 Loop time of 0.811573 on 1 procs for 1119 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.388389375 -390.389964499 -390.389964499 Force two-norm initial, final = 0.307712 4.18347e-08 Force max component initial, final = 0.266737 2.16579e-08 Final line search alpha, max atom move = 1 2.16579e-08 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64818 | 0.64818 | 0.64818 | 0.0 | 79.87 Neigh | 0.048931 | 0.048931 | 0.048931 | 0.0 | 6.03 Comm | 0.028464 | 0.028464 | 0.028464 | 0.0 | 3.51 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.03 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.14 Other | | 0.08463 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674383 -390.41288 -390.41288 -71.033747 -28.10608 4.844015 -189.83918 -390.41288 0 1674400 -390.41402 -390.41402 -49.089121 -106.94845 -25.234856 -15.084052 -390.41402 0 1674500 -390.41446 -390.41446 -13.265919 -30.580083 -20.779611 11.561937 -390.41446 0 1674600 -390.41451 -390.41451 -0.63521192 -2.8516302 1.2896867 -0.34369235 -390.41451 0 1674700 -390.41451 -390.41451 0.85647853 0.19585844 0.91418821 1.4593889 -390.41451 0 1674800 -390.41452 -390.41452 -0.70125086 -0.9165418 -0.32912722 -0.85808355 -390.41452 0 1674900 -390.41452 -390.41452 -0.26771779 0.10372833 -0.67849524 -0.22838645 -390.41452 0 1675000 -390.41452 -390.41452 -0.020358495 -0.0004890133 -0.014872576 -0.045713897 -390.41452 0 1675100 -390.41452 -390.41452 0.036102072 0.057640115 0.026819945 0.023846158 -390.41452 0 1675200 -390.41452 -390.41452 -0.030157564 -0.074091517 0.020798175 -0.03717935 -390.41452 0 1675300 -390.41452 -390.41452 -0.0071559811 0.0022585602 -0.011002218 -0.012724286 -390.41452 0 1675400 -390.41452 -390.41452 -0.0022237762 -0.0032644131 -0.0020359713 -0.0013709443 -390.41452 0 1675500 -390.41452 -390.41452 -0.0060779983 -0.0059741644 -0.0061428811 -0.0061169494 -390.41452 0 1675600 -390.41452 -390.41452 0.00018143711 0.00017550551 0.00026264542 0.00010616041 -390.41452 0 1675700 -390.41452 -390.41452 6.1234846e-06 1.0324492e-05 3.9950206e-06 4.0509412e-06 -390.41452 0 1675800 -390.41452 -390.41452 -6.0388778e-09 -8.6182525e-09 -2.3409403e-09 -7.1574406e-09 -390.41452 0 1675888 -390.41452 -390.41452 -1.1823178e-08 -4.4355125e-09 -1.7544341e-08 -1.3489681e-08 -390.41452 0 Loop time of 1.11543 on 1 procs for 1505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412879467 -390.414516888 -390.414516888 Force two-norm initial, final = 0.255659 3.00991e-11 Force max component initial, final = 0.228975 2.11528e-11 Final line search alpha, max atom move = 1 2.11528e-11 Iterations, force evaluations = 1505 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88939 | 0.88939 | 0.88939 | 0.0 | 79.74 Neigh | 0.068293 | 0.068293 | 0.068293 | 0.0 | 6.12 Comm | 0.039376 | 0.039376 | 0.039376 | 0.0 | 3.53 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.03 Modify | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 0.14 Other | | 0.1165 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 189 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675888 -390.44145 -390.44145 -128.78109 -29.53439 16.046681 -372.85555 -390.44145 0 1675900 -390.44336 -390.44336 56.780106 218.85027 -117.49529 68.98534 -390.44336 0 1676000 -390.4442 -390.4442 0.39108983 1.6900824 -0.024378504 -0.49243442 -390.4442 0 1676100 -390.44424 -390.44424 -6.234734 -7.7283885 -5.3008175 -5.674996 -390.44424 0 1676200 -390.44425 -390.44425 -1.3270586 -0.39947486 -2.2870366 -1.2946644 -390.44425 0 1676300 -390.44426 -390.44426 -0.29734634 -0.38683521 -0.47248488 -0.032718936 -390.44426 0 1676400 -390.44426 -390.44426 -0.040683785 0.33249066 -0.11580052 -0.33874149 -390.44426 0 1676500 -390.44426 -390.44426 0.46444062 0.51476685 0.7279334 0.1506216 -390.44426 0 1676600 -390.44426 -390.44426 0.26517676 0.049108866 0.65165068 0.094770745 -390.44426 0 1676700 -390.44426 -390.44426 0.11944634 0.12045373 0.24921133 -0.011326052 -390.44426 0 1676800 -390.44426 -390.44426 -0.035034044 -0.1151676 -0.073319366 0.083384831 -390.44426 0 1676900 -390.44426 -390.44426 -0.0027837643 -0.0060879236 -0.0052370248 0.0029736553 -390.44426 0 1677000 -390.44426 -390.44426 0.0011746846 0.0037360703 0.005591079 -0.0058030954 -390.44426 0 1677100 -390.44426 -390.44426 -0.001469683 -0.0041067482 0.00091990319 -0.001222204 -390.44426 0 1677200 -390.44426 -390.44426 -0.00068197972 -0.00023959928 -0.0014191158 -0.00038722411 -390.44426 0 1677300 -390.44426 -390.44426 -2.8749896e-05 9.257455e-05 0.0015031776 -0.0016820018 -390.44426 0 1677400 -390.44426 -390.44426 1.4578066e-06 5.7229667e-06 3.5037109e-06 -4.8532577e-06 -390.44426 0 1677500 -390.44426 -390.44426 3.8131229e-06 4.2994643e-06 3.3056434e-06 3.834261e-06 -390.44426 0 1677600 -390.44426 -390.44426 1.2701422e-06 1.9887326e-06 4.0227755e-08 1.7814663e-06 -390.44426 0 1677700 -390.44426 -390.44426 1.679726e-08 2.1396352e-07 -2.4901415e-08 -1.3867033e-07 -390.44426 0 1677739 -390.44426 -390.44426 1.0235127e-09 -2.5538037e-09 3.3094767e-09 2.3148652e-09 -390.44426 0 Loop time of 1.38729 on 1 procs for 1851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441452055 -390.444255987 -390.444255987 Force two-norm initial, final = 0.466992 7.5872e-12 Force max component initial, final = 0.449619 3.9881e-12 Final line search alpha, max atom move = 1 3.9881e-12 Iterations, force evaluations = 1851 3702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1222 | 1.1222 | 1.1222 | 0.0 | 80.89 Neigh | 0.070183 | 0.070183 | 0.070183 | 0.0 | 5.06 Comm | 0.047689 | 0.047689 | 0.047689 | 0.0 | 3.44 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.03 Modify | 0.0020065 | 0.0020065 | 0.0020065 | 0.0 | 0.14 Other | | 0.1448 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677739 -390.47465 -390.47465 -117.82123 -2.2771012 15.413482 -366.60008 -390.47465 0 1677800 -390.47654 -390.47654 17.589402 17.194177 9.8265622 25.747468 -390.47654 0 1677900 -390.47662 -390.47662 6.2045082 5.6467265 8.6612774 4.3055206 -390.47662 0 1678000 -390.47662 -390.47662 0.98690037 3.8809149 -5.1889551 4.2687413 -390.47662 0 1678100 -390.47662 -390.47662 0.030290381 -0.28449426 0.58898261 -0.2136172 -390.47662 0 1678200 -390.47663 -390.47663 0.30390435 0.047921691 0.39858179 0.46520957 -390.47663 0 1678300 -390.47663 -390.47663 -0.16244347 -0.541798 0.97677242 -0.92230482 -390.47663 0 1678400 -390.47663 -390.47663 -0.029254469 0.054460181 -0.0017413047 -0.14048228 -390.47663 0 1678475 -390.47663 -390.47663 -0.056589484 -0.062443959 0.013317056 -0.12064155 -390.47663 0 Loop time of 0.582473 on 1 procs for 736 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474650737 -390.476625119 -390.476625119 Force two-norm initial, final = 0.456639 0.000166156 Force max component initial, final = 0.441889 0.000145473 Final line search alpha, max atom move = 1 0.000145473 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45887 | 0.45887 | 0.45887 | 0.0 | 78.78 Neigh | 0.042449 | 0.042449 | 0.042449 | 0.0 | 7.29 Comm | 0.020395 | 0.020395 | 0.020395 | 0.0 | 3.50 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.13 Other | | 0.05983 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678475 -390.50288 -390.50288 -151.87638 -48.705171 -31.007948 -375.91601 -390.50288 0 1678500 -390.50427 -390.50427 3.4913165 -6.2466876 -67.97013 84.690768 -390.50427 0 1678600 -390.50466 -390.50466 -7.3407401 -3.7888674 -8.216337 -10.017016 -390.50466 0 1678700 -390.50468 -390.50468 -0.2794826 -0.59324264 -0.26907762 0.023872454 -390.50468 0 1678800 -390.50468 -390.50468 0.47964405 -0.0065746559 0.60432182 0.841185 -390.50468 0 1678900 -390.50468 -390.50468 1.1094532 0.84498773 1.4791855 1.0041863 -390.50468 0 1679000 -390.50468 -390.50468 -0.021020463 0.010049753 -0.086116161 0.013005018 -390.50468 0 1679100 -390.50468 -390.50468 -0.036912179 -0.011507858 -0.075674101 -0.023554579 -390.50468 0 1679200 -390.50468 -390.50468 0.0031419849 0.005637958 0.0018700447 0.0019179519 -390.50468 0 1679300 -390.50468 -390.50468 0.00020625888 0.00020869358 0.00014214846 0.00026793461 -390.50468 0 1679400 -390.50468 -390.50468 2.4324503e-05 -8.0761484e-06 0.00011345288 -3.2403219e-05 -390.50468 0 1679500 -390.50468 -390.50468 3.3122051e-06 3.3942181e-06 1.69026e-06 4.8521373e-06 -390.50468 0 1679505 -390.50468 -390.50468 -1.5621045e-06 -0.00010316664 4.6111699e-05 5.2368625e-05 -390.50468 0 Loop time of 0.788053 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502882678 -390.504683986 -390.504683986 Force two-norm initial, final = 0.46889 1.51649e-07 Force max component initial, final = 0.453015 1.24271e-07 Final line search alpha, max atom move = 1 1.24271e-07 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63088 | 0.63088 | 0.63088 | 0.0 | 80.06 Neigh | 0.047297 | 0.047297 | 0.047297 | 0.0 | 6.00 Comm | 0.027467 | 0.027467 | 0.027467 | 0.0 | 3.49 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.14 Other | | 0.08113 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679505 -390.52074 -390.52074 -85.555357 -24.584097 -14.439163 -217.64281 -390.52074 0 1679600 -390.52124 -390.52124 -7.45759 -8.5189285 -17.923945 4.0701033 -390.52124 0 1679700 -390.52126 -390.52126 -0.25604669 -0.44692135 -0.0083156129 -0.31290312 -390.52126 0 1679800 -390.52126 -390.52126 0.13464823 0.1568562 0.15137616 0.095712318 -390.52126 0 1679900 -390.52126 -390.52126 -0.078425558 -0.35836093 -0.29716364 0.42024789 -390.52126 0 1680000 -390.52126 -390.52126 -0.024729432 0.029588348 -0.092676849 -0.011099795 -390.52126 0 1680100 -390.52126 -390.52126 -0.027403575 -0.041588396 -0.014889783 -0.025732545 -390.52126 0 1680200 -390.52126 -390.52126 0.0062196226 0.0058678818 0.0085999625 0.0041910236 -390.52126 0 1680208 -390.52126 -390.52126 0.0061556182 0.011069275 0.001701925 0.0056956545 -390.52126 0 Loop time of 0.534249 on 1 procs for 703 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520743738 -390.521257526 -390.521257526 Force two-norm initial, final = 0.269667 1.60961e-05 Force max component initial, final = 0.262209 1.33327e-05 Final line search alpha, max atom move = 1 1.33327e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42152 | 0.42152 | 0.42152 | 0.0 | 78.90 Neigh | 0.038515 | 0.038515 | 0.038515 | 0.0 | 7.21 Comm | 0.019014 | 0.019014 | 0.019014 | 0.0 | 3.56 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.14 Other | | 0.0543 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680208 -390.52255 -390.52255 -2.9189457 -2.4926313 6.1220335 -12.386239 -390.52255 0 1680300 -390.52256 -390.52256 -0.18118855 -0.31312989 0.072294973 -0.30273074 -390.52256 0 1680400 -390.52256 -390.52256 0.0037759847 0.013779177 -0.00077133264 -0.0016798904 -390.52256 0 1680500 -390.52256 -390.52256 -0.0026063493 -0.0133559 0.012847859 -0.0073110066 -390.52256 0 1680600 -390.52256 -390.52256 -0.00028852408 -0.00013666363 0.00032539623 -0.0010543048 -390.52256 0 1680639 -390.52256 -390.52256 0.00025428684 0.00021819633 0.00054498628 -3.2210417e-07 -390.52256 0 Loop time of 0.316521 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522549342 -390.522561851 -390.522561851 Force two-norm initial, final = 0.0223132 8.60643e-07 Force max component initial, final = 0.0149203 6.5647e-07 Final line search alpha, max atom move = 1 6.5647e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26885 | 0.26885 | 0.26885 | 0.0 | 84.94 Neigh | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 0.75 Comm | 0.010395 | 0.010395 | 0.010395 | 0.0 | 3.28 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.15 Other | | 0.03435 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680639 -390.50805 -390.50805 70.49567 10.662509 28.597049 172.22745 -390.50805 0 1680700 -390.50859 -390.50859 -16.462562 -0.071256044 -19.360171 -29.956259 -390.50859 0 1680800 -390.50861 -390.50861 1.4292511 0.4491942 2.476358 1.362201 -390.50861 0 1680900 -390.50861 -390.50861 -0.030185287 -0.047405602 0.033195567 -0.076345825 -390.50861 0 1681000 -390.50861 -390.50861 0.068427646 0.076909285 0.074549295 0.053824359 -390.50861 0 1681100 -390.50861 -390.50861 0.0044300054 0.0061591004 0.0060666285 0.0010642871 -390.50861 0 1681200 -390.50861 -390.50861 0.0033951432 0.0066491459 -0.00017450217 0.0037107859 -390.50861 0 1681300 -390.50861 -390.50861 0.0028104046 0.0038593551 0.003824251 0.00074760773 -390.50861 0 1681400 -390.50861 -390.50861 -0.00053619584 -0.0039777498 -0.00021417585 0.0025833381 -390.50861 0 1681500 -390.50861 -390.50861 -0.00067971212 -0.0015220957 -0.00014425576 -0.0003727849 -390.50861 0 1681600 -390.50861 -390.50861 -9.8899911e-05 -0.00017966344 -7.4224941e-05 -4.281135e-05 -390.50861 0 1681700 -390.50861 -390.50861 -9.5815977e-05 -0.00015531791 -0.00062549924 0.00049336922 -390.50861 0 1681723 -390.50861 -390.50861 0.00030330485 0.00034785743 0.00069472781 -0.00013267068 -390.50861 0 Loop time of 0.779663 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508051927 -390.508612254 -390.508612254 Force two-norm initial, final = 0.222845 9.5654e-07 Force max component initial, final = 0.207463 8.36966e-07 Final line search alpha, max atom move = 1 8.36966e-07 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64294 | 0.64294 | 0.64294 | 0.0 | 82.46 Neigh | 0.02781 | 0.02781 | 0.02781 | 0.0 | 3.57 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 3.36 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.14 Other | | 0.08143 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681723 -390.4812 -390.4812 126.06487 24.090167 39.838177 314.26628 -390.4812 0 1681800 -390.48285 -390.48285 -1.451997 -1.4509059 -1.4122955 -1.4927895 -390.48285 0 1681900 -390.48289 -390.48289 -2.7840468 -3.0276361 -3.6943349 -1.6301693 -390.48289 0 1682000 -390.48289 -390.48289 -0.022139445 0.075946441 -0.17500261 0.032637829 -390.48289 0 1682100 -390.48289 -390.48289 0.6213848 0.27147156 1.0883352 0.50434769 -390.48289 0 1682200 -390.48289 -390.48289 -0.16616278 -0.41491191 -0.001462094 -0.082114326 -390.48289 0 1682300 -390.48289 -390.48289 -0.041095565 -0.074273879 -0.0064890486 -0.042523767 -390.48289 0 1682400 -390.48289 -390.48289 0.0042479638 0.0047017329 -0.0027990186 0.010841177 -390.48289 0 1682500 -390.48289 -390.48289 -0.00018713572 -0.00060662943 -0.00068046422 0.0007256865 -390.48289 0 1682600 -390.48289 -390.48289 -0.00044317216 -0.00035075364 -0.00071543047 -0.00026333238 -390.48289 0 1682700 -390.48289 -390.48289 -0.00036783566 -0.00048126158 -0.00036708026 -0.00025516515 -390.48289 0 1682800 -390.48289 -390.48289 -1.8979297e-06 5.7696619e-05 -5.4391759e-05 -8.9986489e-06 -390.48289 0 1682830 -390.48289 -390.48289 -1.0829812e-06 -4.5914083e-06 -2.3413869e-06 3.6838517e-06 -390.48289 0 Loop time of 0.793006 on 1 procs for 1107 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481203172 -390.482890088 -390.482890088 Force two-norm initial, final = 0.40113 2.5861e-08 Force max component initial, final = 0.378609 6.1291e-09 Final line search alpha, max atom move = 1 6.1291e-09 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64472 | 0.64472 | 0.64472 | 0.0 | 81.30 Neigh | 0.037963 | 0.037963 | 0.037963 | 0.0 | 4.79 Comm | 0.027322 | 0.027322 | 0.027322 | 0.0 | 3.45 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.14 Other | | 0.0817 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682830 -390.44871 -390.44871 102.82881 -16.023609 -19.799201 344.30924 -390.44871 0 1682900 -390.45099 -390.45099 13.57737 1.9611979 13.003496 25.767416 -390.45099 0 1683000 -390.45106 -390.45106 -3.3594966 -9.2540476 -3.8803287 3.0558864 -390.45106 0 1683100 -390.45107 -390.45107 2.0374873 0.15076103 3.3757356 2.5859651 -390.45107 0 1683200 -390.45107 -390.45107 3.354853 4.6264507 2.7346559 2.7034523 -390.45107 0 1683300 -390.45107 -390.45107 0.028071867 -0.047608628 0.05655609 0.07526814 -390.45107 0 1683400 -390.45107 -390.45107 0.045238976 0.047970561 0.076318879 0.011427488 -390.45107 0 1683500 -390.45107 -390.45107 -0.00080319162 -0.006903824 0.0023403911 0.0021538581 -390.45107 0 1683600 -390.45107 -390.45107 -0.00017576295 -0.00020570519 -7.5889362e-05 -0.0002456943 -390.45107 0 1683659 -390.45107 -390.45107 6.0293905e-05 0.00026411372 0.00017875606 -0.00026198807 -390.45107 0 Loop time of 0.625528 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448713848 -390.451067802 -390.451067802 Force two-norm initial, final = 0.439249 5.36305e-07 Force max component initial, final = 0.41489 3.18395e-07 Final line search alpha, max atom move = 1 3.18395e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49513 | 0.49513 | 0.49513 | 0.0 | 79.15 Neigh | 0.043813 | 0.043813 | 0.043813 | 0.0 | 7.00 Comm | 0.022008 | 0.022008 | 0.022008 | 0.0 | 3.52 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.14 Other | | 0.06355 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683659 -390.41631 -390.41631 116.60138 10.374183 -20.224434 359.6544 -390.41631 0 1683700 -390.41862 -390.41862 30.070014 41.703028 17.641664 30.865351 -390.41862 0 1683800 -390.41881 -390.41881 12.424056 18.84286 10.405567 8.0237424 -390.41881 0 1683900 -390.41884 -390.41884 0.065910201 0.65116857 -0.12093456 -0.3325034 -390.41884 0 1684000 -390.41885 -390.41885 -0.41098532 -0.46177822 -0.11794025 -0.65323749 -390.41885 0 1684076 -390.41885 -390.41885 0.59009037 0.76196239 0.40760649 0.60070224 -390.41885 0 Loop time of 0.374959 on 1 procs for 417 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416307197 -390.418849611 -390.418849611 Force two-norm initial, final = 0.45911 0.00127668 Force max component initial, final = 0.433481 0.000918738 Final line search alpha, max atom move = 1 0.000918738 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25308 | 0.25308 | 0.25308 | 0.0 | 67.50 Neigh | 0.072944 | 0.072944 | 0.072944 | 0.0 | 19.45 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 4.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.12 Other | | 0.03321 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 196 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684076 -390.38739 -390.38739 147.18166 65.687737 0.87001289 374.98724 -390.38739 0 1684100 -390.38957 -390.38957 162.996 123.07159 152.68038 213.23603 -390.38957 0 1684200 -390.38984 -390.38984 2.4309438 -8.9272102 5.5029667 10.717075 -390.38984 0 1684300 -390.38988 -390.38988 3.8430398 2.8827701 1.2365694 7.40978 -390.38988 0 1684400 -390.38989 -390.38989 -3.3023661 -2.2080091 -2.1481884 -5.5509007 -390.38989 0 1684500 -390.3899 -390.3899 0.47411487 0.4017816 0.45798304 0.56257995 -390.3899 0 1684600 -390.3899 -390.3899 -0.066724227 -0.13772654 -0.0085335444 -0.053912592 -390.3899 0 1684700 -390.3899 -390.3899 -0.028892462 -0.11288016 0.014079939 0.012122836 -390.3899 0 1684800 -390.3899 -390.3899 0.047047302 0.075418052 0.020348723 0.04537513 -390.3899 0 1684900 -390.3899 -390.3899 -0.00020141442 0.013570175 -0.0076476639 -0.0065267545 -390.3899 0 1685000 -390.3899 -390.3899 0.0022552135 -0.00030850262 0.0053351482 0.0017389951 -390.3899 0 1685079 -390.3899 -390.3899 -0.019244928 -0.021542535 -0.01555927 -0.020632978 -390.3899 0 Loop time of 0.762811 on 1 procs for 1003 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.387390658 -390.389896997 -390.389896997 Force two-norm initial, final = 0.482769 4.93297e-05 Force max component initial, final = 0.452095 2.59801e-05 Final line search alpha, max atom move = 1 2.59801e-05 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58509 | 0.58509 | 0.58509 | 0.0 | 76.70 Neigh | 0.073025 | 0.073025 | 0.073025 | 0.0 | 9.57 Comm | 0.028275 | 0.028275 | 0.028275 | 0.0 | 3.71 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.14 Other | | 0.07515 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 206 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685079 -390.36438 -390.36438 173.20344 120.96118 12.64318 386.00596 -390.36438 0 1685100 -390.36636 -390.36636 28.326269 48.045772 29.190145 7.7428881 -390.36636 0 1685200 -390.36699 -390.36699 7.7563522 39.09568 2.901068 -18.727691 -390.36699 0 1685300 -390.36706 -390.36706 -5.4384584 -18.139745 -4.128692 5.9530615 -390.36706 0 1685400 -390.36707 -390.36707 1.24018 1.0111301 1.9433181 0.76609197 -390.36707 0 1685500 -390.36707 -390.36707 0.16770896 0.6534229 0.36015358 -0.51044959 -390.36707 0 1685600 -390.36708 -390.36708 -0.64240165 -0.48939373 -0.7472481 -0.69056311 -390.36708 0 1685700 -390.36708 -390.36708 0.18811374 0.079238432 0.33098339 0.1541194 -390.36708 0 1685800 -390.36708 -390.36708 0.26962879 0.37160349 0.040143503 0.39713936 -390.36708 0 1685900 -390.36708 -390.36708 0.049515686 0.03886574 0.056994802 0.052686517 -390.36708 0 1686000 -390.36708 -390.36708 -0.025165412 -0.030511014 -0.013329897 -0.031655326 -390.36708 0 1686100 -390.36708 -390.36708 0.0006425525 -0.0028157957 0.00023708596 0.0045063673 -390.36708 0 1686200 -390.36708 -390.36708 0.007989526 0.004775048 -0.0017912272 0.020984757 -390.36708 0 1686300 -390.36708 -390.36708 -0.0014188062 0.0020677498 -0.00049626899 -0.0058278995 -390.36708 0 1686400 -390.36708 -390.36708 -0.00052805396 -0.001018486 2.0467585e-05 -0.00058614351 -390.36708 0 1686484 -390.36708 -390.36708 -0.00036638061 -0.0033857014 0.002273444 1.3115503e-05 -390.36708 0 Loop time of 1.07002 on 1 procs for 1405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.364382568 -390.367076145 -390.367076145 Force two-norm initial, final = 0.508884 6.19452e-06 Force max component initial, final = 0.465508 4.08449e-06 Final line search alpha, max atom move = 1 4.08449e-06 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83839 | 0.83839 | 0.83839 | 0.0 | 78.35 Neigh | 0.083499 | 0.083499 | 0.083499 | 0.0 | 7.80 Comm | 0.03867 | 0.03867 | 0.03867 | 0.0 | 3.61 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.14 Other | | 0.1077 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 220 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686484 -390.34956 -390.34956 132.91218 75.407783 -4.2724972 327.60125 -390.34956 0 1686500 -390.35066 -390.35066 97.788567 74.794167 119.97053 98.601008 -390.35066 0 1686600 -390.35122 -390.35122 16.969618 23.519287 18.821844 8.5677223 -390.35122 0 1686700 -390.35125 -390.35125 0.79264665 7.65642 -1.1795559 -4.0989242 -390.35125 0 1686800 -390.35128 -390.35128 0.57957005 -2.7595451 2.6533357 1.8449195 -390.35128 0 1686900 -390.35128 -390.35128 0.08952413 0.18609546 0.095325532 -0.0128486 -390.35128 0 1687000 -390.35129 -390.35129 -0.06144896 -0.058177985 -0.055761661 -0.070407234 -390.35129 0 1687100 -390.35129 -390.35129 0.13768556 0.090318813 0.11890704 0.20383081 -390.35129 0 1687200 -390.35129 -390.35129 0.033403824 0.045342115 0.012518911 0.042350445 -390.35129 0 1687300 -390.35129 -390.35129 -0.14315869 0.13494267 -0.34083613 -0.22358262 -390.35129 0 1687400 -390.35129 -390.35129 0.0015868618 0.0018375306 0.0026349879 0.000288067 -390.35129 0 1687481 -390.35129 -390.35129 -0.00015474377 0.00033806213 -0.00058488431 -0.00021740914 -390.35129 0 Loop time of 0.778692 on 1 procs for 997 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349560443 -390.351285269 -390.351285269 Force two-norm initial, final = 0.421862 8.61561e-07 Force max component initial, final = 0.395242 7.05972e-07 Final line search alpha, max atom move = 1 7.05972e-07 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58564 | 0.58564 | 0.58564 | 0.0 | 75.21 Neigh | 0.087862 | 0.087862 | 0.087862 | 0.0 | 11.28 Comm | 0.028927 | 0.028927 | 0.028927 | 0.0 | 3.71 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.13 Other | | 0.07505 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 234 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687481 -390.33856 -390.33856 108.80341 62.63418 -11.584868 275.36091 -390.33856 0 1687500 -390.33939 -390.33939 74.828737 -97.372212 118.24728 203.61115 -390.33939 0 1687600 -390.33967 -390.33967 3.7287558 9.3111255 1.9238315 -0.048689538 -390.33967 0 1687700 -390.33971 -390.33971 0.80474571 3.959991 -1.4566422 -0.089111638 -390.33971 0 1687800 -390.33971 -390.33971 0.1611651 0.17992188 0.17221572 0.1313577 -390.33971 0 1687900 -390.33971 -390.33971 -0.44954871 0.049853779 -0.82679817 -0.57170174 -390.33971 0 1688000 -390.33971 -390.33971 -0.043229909 -0.025799803 0.040990826 -0.14488075 -390.33971 0 1688100 -390.33971 -390.33971 -0.73246061 -0.74828361 -0.53743056 -0.91166768 -390.33971 0 1688200 -390.33971 -390.33971 -0.046277697 0.0027498896 0.010211206 -0.15179419 -390.33971 0 1688300 -390.33971 -390.33971 0.00026322039 -0.0029432739 0.0005580423 0.0031748928 -390.33971 0 Loop time of 0.637489 on 1 procs for 819 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338562485 -390.339714685 -390.339714685 Force two-norm initial, final = 0.353446 5.91631e-06 Force max component initial, final = 0.332304 3.83114e-06 Final line search alpha, max atom move = 1 3.83114e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49993 | 0.49993 | 0.49993 | 0.0 | 78.42 Neigh | 0.049227 | 0.049227 | 0.049227 | 0.0 | 7.72 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 3.56 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.14 Other | | 0.0646 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688300 -390.33092 -390.33092 78.556699 99.471003 -20.051146 156.25024 -390.33092 0 1688400 -390.33141 -390.33141 22.347961 20.371751 29.264765 17.407368 -390.33141 0 1688500 -390.33142 -390.33142 1.7022604 2.5612852 0.82652891 1.7189672 -390.33142 0 1688600 -390.33143 -390.33143 2.1125935 1.3841145 3.5570773 1.3965888 -390.33143 0 1688605 -390.33143 -390.33143 0.38119228 -0.158386 1.2098135 0.092149314 -390.33143 0 Loop time of 0.270037 on 1 procs for 305 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330923494 -390.331430167 -390.331430167 Force two-norm initial, final = 0.235564 0.00153333 Force max component initial, final = 0.188609 0.00146068 Final line search alpha, max atom move = 1 0.00146068 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18818 | 0.18818 | 0.18818 | 0.0 | 69.69 Neigh | 0.045068 | 0.045068 | 0.045068 | 0.0 | 16.69 Comm | 0.010743 | 0.010743 | 0.010743 | 0.0 | 3.98 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.13 Other | | 0.02565 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14546 ave 14546 max 14546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14546 Ave neighs/atom = 125.397 Neighbor list builds = 119 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688605 -390.32662 -390.32662 86.267423 146.11806 -14.428758 127.11296 -390.32662 0 1688700 -390.32691 -390.32691 -8.3711113 -6.831321 -12.854051 -5.427962 -390.32691 0 1688800 -390.32694 -390.32694 2.6279782 3.1837094 1.8525762 2.8476489 -390.32694 0 1688900 -390.32695 -390.32695 -0.44859011 1.0947494 -3.4659182 1.0253984 -390.32695 0 1689000 -390.32695 -390.32695 -0.19314109 -0.60287938 0.58288543 -0.55942933 -390.32695 0 1689100 -390.32695 -390.32695 0.47477097 0.45894915 0.14178326 0.82358051 -390.32695 0 1689200 -390.32695 -390.32695 0.82353029 0.53766996 1.0776017 0.85531918 -390.32695 0 1689300 -390.32695 -390.32695 -0.058385482 -0.015279905 -0.078205949 -0.081670592 -390.32695 0 1689400 -390.32695 -390.32695 -0.017508289 -0.01629605 -0.0081773059 -0.028051512 -390.32695 0 1689462 -390.32695 -390.32695 -0.0050088842 -0.0052561573 0.0026383275 -0.012408823 -390.32695 0 Loop time of 0.631673 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.326619786 -390.326952833 -390.326952833 Force two-norm initial, final = 0.240845 1.80559e-05 Force max component initial, final = 0.176402 1.49815e-05 Final line search alpha, max atom move = 1 1.49815e-05 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49721 | 0.49721 | 0.49721 | 0.0 | 78.71 Neigh | 0.046752 | 0.046752 | 0.046752 | 0.0 | 7.40 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 3.53 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.14 Other | | 0.0644 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 131 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689462 -390.32613 -390.32613 45.133241 83.836844 -12.936006 64.498885 -390.32613 0 1689500 -390.3262 -390.3262 12.152883 11.760536 10.364804 14.333309 -390.3262 0 1689600 -390.32621 -390.32621 -1.2402122 2.4620076 -9.1681697 2.9855256 -390.32621 0 1689700 -390.32621 -390.32621 -3.3019345 -4.2063082 -3.7167343 -1.9827611 -390.32621 0 1689800 -390.32621 -390.32621 0.620618 1.8003148 -0.47414374 0.53568292 -390.32621 0 1689900 -390.32621 -390.32621 -0.052875483 -0.067146824 -0.052508838 -0.038970786 -390.32621 0 1689977 -390.32621 -390.32621 0.0039426428 -0.0059354585 -0.082026916 0.099790303 -390.32621 0 Loop time of 0.401613 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.326132658 -390.326212979 -390.326212979 Force two-norm initial, final = 0.13179 0.000157417 Force max component initial, final = 0.101227 0.000120494 Final line search alpha, max atom move = 1 0.000120494 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31989 | 0.31989 | 0.31989 | 0.0 | 79.65 Neigh | 0.02426 | 0.02426 | 0.02426 | 0.0 | 6.04 Comm | 0.014105 | 0.014105 | 0.014105 | 0.0 | 3.51 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.14 Other | | 0.04271 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689977 -390.32563 -390.32563 -1.6445515 7.2153595 -11.07291 -1.0761035 -390.32563 0 1690000 -390.32563 -390.32563 -0.87703931 0.92380313 -4.6424272 1.0875062 -390.32563 0 1690100 -390.32563 -390.32563 -0.052056316 0.0058998518 -0.1267495 -0.035319304 -390.32563 0 1690200 -390.32563 -390.32563 -0.0029958501 -0.012695639 0.004222336 -0.00051424718 -390.32563 0 1690300 -390.32563 -390.32563 -0.0010378476 0.0031647503 -0.0062135798 -6.4713404e-05 -390.32563 0 1690328 -390.32563 -390.32563 -0.00019680213 -0.00019644264 -0.00025724026 -0.00013672349 -390.32563 0 Loop time of 0.245911 on 1 procs for 351 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325628125 -390.325628516 -390.325628516 Force two-norm initial, final = 0.0161335 5.20746e-07 Force max component initial, final = 0.0133707 3.10624e-07 Final line search alpha, max atom move = 1 3.10624e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20975 | 0.20975 | 0.20975 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081127 | 0.0081127 | 0.0081127 | 0.0 | 3.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.16 Other | | 0.02759 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690328 -390.32481 -390.32481 -26.921443 -24.462445 -7.062329 -49.239554 -390.32481 0 1690400 -390.32486 -390.32486 1.1064503 0.60948495 2.2112793 0.49858672 -390.32486 0 1690500 -390.32486 -390.32486 4.2821185 3.2018207 6.9583638 2.686171 -390.32486 0 1690600 -390.32486 -390.32486 0.29167376 1.106899 0.35534452 -0.58722225 -390.32486 0 1690700 -390.32486 -390.32486 -0.022269178 -0.06728581 0.030919139 -0.030440865 -390.32486 0 1690800 -390.32486 -390.32486 -0.023906208 0.028084201 -0.094835926 -0.0049668983 -390.32486 0 1690900 -390.32486 -390.32486 -0.016392614 -0.013679736 -0.023028735 -0.012469371 -390.32486 0 1691000 -390.32486 -390.32486 0.0062482861 0.0027736906 0.0039468538 0.012024314 -390.32486 0 1691100 -390.32486 -390.32486 -0.00013946266 -0.00078933048 0.00065573919 -0.0002847967 -390.32486 0 1691200 -390.32486 -390.32486 -1.2340641e-05 7.353723e-06 -7.9351011e-05 3.4975363e-05 -390.32486 0 1691300 -390.32486 -390.32486 -1.6713774e-05 -2.6300567e-05 -1.7133373e-05 -6.7073813e-06 -390.32486 0 1691397 -390.32486 -390.32486 3.2033927e-07 1.1508707e-06 -1.1518645e-06 9.6201158e-07 -390.32486 0 Loop time of 0.737077 on 1 procs for 1069 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324812479 -390.324860202 -390.324860202 Force two-norm initial, final = 0.0697203 2.39369e-09 Force max component initial, final = 0.0594574 1.39081e-09 Final line search alpha, max atom move = 1 1.39081e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61826 | 0.61826 | 0.61826 | 0.0 | 83.88 Neigh | 0.012923 | 0.012923 | 0.012923 | 0.0 | 1.75 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 3.35 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.15 Other | | 0.07991 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691397 -390.32697 -390.32697 -93.539444 -143.971 -5.3265009 -131.32083 -390.32697 0 1691400 -390.32699 -390.32699 58.296202 65.631691 57.233904 52.023011 -390.32699 0 1691500 -390.32725 -390.32725 -7.965681 -0.41005746 -21.849664 -1.6373219 -390.32725 0 1691600 -390.32726 -390.32726 -1.34366 0.45645384 -4.8034437 0.31600986 -390.32726 0 1691700 -390.32727 -390.32727 -0.42351543 0.73269379 -2.5483456 0.54510553 -390.32727 0 1691800 -390.32727 -390.32727 -2.3234205 -3.1957536 -1.0977387 -2.6767693 -390.32727 0 1691900 -390.32727 -390.32727 0.0050679627 -0.047217961 0.076982869 -0.01456102 -390.32727 0 1692000 -390.32727 -390.32727 0.063734787 0.081106923 0.092892486 0.017204953 -390.32727 0 1692100 -390.32727 -390.32727 -0.0015439955 0.0060926707 -0.015299983 0.0045753254 -390.32727 0 1692183 -390.32727 -390.32727 0.033180583 0.066102012 0.024269266 0.0091704731 -390.32727 0 Loop time of 0.523299 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.326966245 -390.327267348 -390.327267348 Force two-norm initial, final = 0.241012 8.84919e-05 Force max component initial, final = 0.173838 7.98131e-05 Final line search alpha, max atom move = 1 7.98131e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44321 | 0.44321 | 0.44321 | 0.0 | 84.69 Neigh | 0.0055397 | 0.0055397 | 0.0055397 | 0.0 | 1.06 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 3.33 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.15 Other | | 0.05622 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692183 -390.33333 -390.33333 -80.648067 -94.349656 -2.2115931 -145.38295 -390.33333 0 1692200 -390.33365 -390.33365 7.1703924 -38.377224 113.28986 -53.401458 -390.33365 0 1692300 -390.33378 -390.33378 -2.3083246 -3.8232037 -0.73004312 -2.371727 -390.33378 0 1692400 -390.33379 -390.33379 3.7234063 6.1610445 1.036731 3.9724435 -390.33379 0 1692500 -390.33379 -390.33379 -3.2967906 -7.0604453 0.62041864 -3.4503451 -390.33379 0 1692600 -390.33379 -390.33379 2.9380137 4.4072876 1.6168761 2.7898773 -390.33379 0 1692700 -390.33379 -390.33379 0.1035965 0.14967639 0.0043915164 0.15672159 -390.33379 0 1692800 -390.33379 -390.33379 0.039204156 -0.036689907 0.079906529 0.074395845 -390.33379 0 1692900 -390.33379 -390.33379 0.012730778 0.17784776 -0.26707421 0.12741879 -390.33379 0 1693000 -390.33379 -390.33379 0.0022121317 0.001852459 0.0017722997 0.0030116365 -390.33379 0 1693043 -390.33379 -390.33379 -0.0034807877 -0.0097802769 0.0006881815 -0.0013502677 -390.33379 0 Loop time of 0.611978 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333325143 -390.333789077 -390.333789077 Force two-norm initial, final = 0.218467 1.24014e-05 Force max component initial, final = 0.175516 1.18065e-05 Final line search alpha, max atom move = 1 1.18065e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50992 | 0.50992 | 0.50992 | 0.0 | 83.32 Neigh | 0.014774 | 0.014774 | 0.014774 | 0.0 | 2.41 Comm | 0.020505 | 0.020505 | 0.020505 | 0.0 | 3.35 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.15 Other | | 0.06573 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693043 -390.34306 -390.34306 -72.07082 -54.17519 4.2718442 -166.30911 -390.34306 0 1693100 -390.34369 -390.34369 13.969407 20.609762 8.2087176 13.089741 -390.34369 0 1693200 -390.34373 -390.34373 -10.210289 -11.815275 -10.388559 -8.4270321 -390.34373 0 1693300 -390.34374 -390.34374 12.364255 10.839641 17.511036 8.7420891 -390.34374 0 1693400 -390.34374 -390.34374 0.2825224 0.17972046 0.45733051 0.21051623 -390.34374 0 1693500 -390.34374 -390.34374 0.14548035 0.22628578 0.22945761 -0.019302334 -390.34374 0 1693600 -390.34374 -390.34374 0.015665515 0.02927963 -0.081155418 0.098872334 -390.34374 0 1693700 -390.34374 -390.34374 -0.027516559 -0.027050733 -0.029393077 -0.026105866 -390.34374 0 1693800 -390.34374 -390.34374 0.0026759215 0.0051241049 0.0086685772 -0.0057649176 -390.34374 0 1693900 -390.34374 -390.34374 0.00048320363 0.00057384752 0.0004234717 0.00045229168 -390.34374 0 1693958 -390.34374 -390.34374 2.2785194e-06 -1.4323774e-05 3.2558319e-05 -1.1398987e-05 -390.34374 0 Loop time of 0.652519 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343057121 -390.343740349 -390.343740349 Force two-norm initial, final = 0.224471 5.18821e-08 Force max component initial, final = 0.200751 3.92923e-08 Final line search alpha, max atom move = 1 3.92923e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5441 | 0.5441 | 0.5441 | 0.0 | 83.38 Neigh | 0.014878 | 0.014878 | 0.014878 | 0.0 | 2.28 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 3.34 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.15 Other | | 0.07065 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693958 -390.35565 -390.35565 -63.017418 -19.052281 12.418789 -182.41876 -390.35565 0 1694000 -390.3565 -390.3565 -19.476052 1.1319649 -43.813959 -15.746161 -390.3565 0 1694100 -390.35656 -390.35656 3.7017562 7.2164966 1.7169096 2.1718623 -390.35656 0 1694200 -390.35657 -390.35657 0.19923262 -0.81884052 0.53552624 0.88101213 -390.35657 0 1694300 -390.35657 -390.35657 0.64355306 -0.90380277 1.6842359 1.1502261 -390.35657 0 1694400 -390.35657 -390.35657 0.075971179 -0.0082974486 0.1792328 0.056978184 -390.35657 0 1694500 -390.35657 -390.35657 -0.02552185 -0.07917956 -0.012716845 0.015330854 -390.35657 0 1694600 -390.35657 -390.35657 0.0025457287 -0.0021202641 0.0082902488 0.0014672015 -390.35657 0 1694700 -390.35657 -390.35657 -2.6658931e-05 -0.00010631716 2.8821202e-05 -2.4808384e-06 -390.35657 0 1694800 -390.35657 -390.35657 2.6494719e-06 2.6175795e-05 -1.1103017e-05 -7.1243617e-06 -390.35657 0 1694810 -390.35657 -390.35657 -7.458948e-07 1.7352193e-05 -3.4430238e-05 1.4840361e-05 -390.35657 0 Loop time of 0.595445 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355647425 -390.356567101 -390.356567101 Force two-norm initial, final = 0.238889 5.62592e-08 Force max component initial, final = 0.22016 4.1544e-08 Final line search alpha, max atom move = 1 4.1544e-08 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49336 | 0.49336 | 0.49336 | 0.0 | 82.86 Neigh | 0.017518 | 0.017518 | 0.017518 | 0.0 | 2.94 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 3.34 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.14 Other | | 0.06365 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694810 -390.37259 -390.37259 -125.66789 -124.26358 -15.717579 -237.02249 -390.37259 0 1694900 -390.37403 -390.37403 5.1174595 0.79285193 5.0878342 9.4716925 -390.37403 0 1695000 -390.37405 -390.37405 -0.72003785 -0.27670753 -0.83103085 -1.0523752 -390.37405 0 1695100 -390.37405 -390.37405 0.56245412 0.58051327 0.43746512 0.66938395 -390.37405 0 1695200 -390.37405 -390.37405 -3.7804359 -6.2224385 -6.740353 1.6214838 -390.37405 0 1695300 -390.37405 -390.37405 0.025061397 -0.17549444 0.10295558 0.14772305 -390.37405 0 1695400 -390.37405 -390.37405 -0.030228534 -0.0037497658 -0.062667752 -0.024268083 -390.37405 0 1695500 -390.37405 -390.37405 0.1447649 0.21340801 0.086257958 0.13462873 -390.37405 0 1695600 -390.37405 -390.37405 -0.0029809363 -0.0013550537 -0.004776047 -0.0028117083 -390.37405 0 1695700 -390.37405 -390.37405 0.0001326848 -5.826319e-05 -0.00035271732 0.0008090349 -390.37405 0 1695800 -390.37405 -390.37405 -0.001054104 -0.00049435301 -0.0012198313 -0.0014481278 -390.37405 0 1695900 -390.37405 -390.37405 1.2921872e-06 -2.1800933e-05 -6.0476952e-06 3.172519e-05 -390.37405 0 1695906 -390.37405 -390.37405 -1.3809521e-05 -2.7768205e-05 5.0349005e-06 -1.8695258e-05 -390.37405 0 Loop time of 0.796373 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372589475 -390.374053858 -390.374053858 Force two-norm initial, final = 0.342506 7.25938e-08 Force max component initial, final = 0.286011 3.35024e-08 Final line search alpha, max atom move = 1 3.35024e-08 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65378 | 0.65378 | 0.65378 | 0.0 | 82.10 Neigh | 0.029125 | 0.029125 | 0.029125 | 0.0 | 3.66 Comm | 0.027217 | 0.027217 | 0.027217 | 0.0 | 3.42 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.15 Other | | 0.08488 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695906 -390.39542 -390.39542 -86.847158 -53.75649 2.7148416 -209.49983 -390.39542 0 1696000 -390.39697 -390.39697 -7.4647054 -12.579978 -9.3408959 -0.47324238 -390.39697 0 1696100 -390.397 -390.397 -8.1529003 -3.9535445 -7.2775065 -13.22765 -390.397 0 1696200 -390.39701 -390.39701 0.59457543 1.3953971 0.75343055 -0.36510134 -390.39701 0 1696300 -390.39701 -390.39701 -0.056468732 -0.10876768 -0.15756896 0.096930444 -390.39701 0 1696400 -390.39701 -390.39701 -0.0041744716 -0.0069760614 -0.023052362 0.017505009 -390.39701 0 1696500 -390.39701 -390.39701 -0.011723971 0.015165769 -0.015276905 -0.035060777 -390.39701 0 1696600 -390.39701 -390.39701 -0.0032724666 0.054251458 -0.069861824 0.0057929663 -390.39701 0 1696700 -390.39701 -390.39701 0.02253942 0.015459492 0.013892179 0.038266589 -390.39701 0 1696786 -390.39701 -390.39701 -0.00042973316 -0.003006798 -0.00039381155 0.0021114101 -390.39701 0 Loop time of 0.670383 on 1 procs for 880 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.395422526 -390.397007615 -390.397007615 Force two-norm initial, final = 0.283866 4.49694e-06 Force max component initial, final = 0.252745 3.62667e-06 Final line search alpha, max atom move = 1 3.62667e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52394 | 0.52394 | 0.52394 | 0.0 | 78.16 Neigh | 0.051806 | 0.051806 | 0.051806 | 0.0 | 7.73 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 3.64 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.14 Other | | 0.06915 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696786 -390.42219 -390.42219 -101.03147 -26.930338 16.967752 -293.13182 -390.42219 0 1696800 -390.42383 -390.42383 -73.961407 -269.58962 56.122419 -8.4170204 -390.42383 0 1696900 -390.42459 -390.42459 -4.2693091 -1.9270571 -5.19583 -5.6850402 -390.42459 0 1697000 -390.42464 -390.42464 -0.51138665 -2.3041702 0.0025631921 0.76744706 -390.42464 0 1697100 -390.42464 -390.42464 -2.1811104 -5.5041437 -1.2290421 0.18985467 -390.42464 0 1697200 -390.42464 -390.42464 -0.40574553 -0.69730677 -1.1864267 0.66649693 -390.42464 0 1697300 -390.42464 -390.42464 0.083101127 0.12944391 0.247177 -0.12731753 -390.42464 0 1697400 -390.42465 -390.42465 0.11374728 -0.034553133 0.091785137 0.28400984 -390.42465 0 1697500 -390.42465 -390.42465 0.077071504 0.081108045 0.0047079255 0.14539854 -390.42465 0 1697600 -390.42465 -390.42465 0.044039919 0.041525467 0.046973413 0.043620878 -390.42465 0 1697700 -390.42465 -390.42465 0.049165989 0.086223493 -0.0779126 0.13918707 -390.42465 0 1697800 -390.42465 -390.42465 0.00074558739 0.0014497995 0.00049947966 0.00028748302 -390.42465 0 1697819 -390.42465 -390.42465 0.00024342065 0.00039227069 4.8814385e-05 0.00028917688 -390.42465 0 Loop time of 0.752735 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422187266 -390.424645073 -390.424645073 Force two-norm initial, final = 0.375067 8.55083e-07 Force max component initial, final = 0.353554 4.72945e-07 Final line search alpha, max atom move = 1 4.72945e-07 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60096 | 0.60096 | 0.60096 | 0.0 | 79.84 Neigh | 0.044123 | 0.044123 | 0.044123 | 0.0 | 5.86 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 3.53 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.15 Other | | 0.07971 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 129 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697819 -390.45517 -390.45517 -138.35057 -25.192683 10.273789 -400.13282 -390.45517 0 1697900 -390.45764 -390.45764 3.8276639 3.8916733 14.533359 -6.9420405 -390.45764 0 1698000 -390.45774 -390.45774 -4.0129527 -6.3216353 -5.5194298 -0.19779285 -390.45774 0 1698100 -390.45775 -390.45775 -1.5396274 -2.2623223 -1.670122 -0.68643804 -390.45775 0 1698200 -390.45775 -390.45775 -0.019821699 0.42526606 -0.04606874 -0.43866241 -390.45775 0 1698300 -390.45775 -390.45775 0.0031162307 0.036200482 0.00092825521 -0.027780045 -390.45775 0 1698400 -390.45775 -390.45775 0.015270578 0.027465003 0.012827469 0.0055192616 -390.45775 0 1698421 -390.45775 -390.45775 -0.017229276 -0.0077321508 -0.024728948 -0.019226729 -390.45775 0 Loop time of 0.453116 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.455173468 -390.457746922 -390.457746922 Force two-norm initial, final = 0.499599 4.42008e-05 Force max component initial, final = 0.482437 2.97984e-05 Final line search alpha, max atom move = 1 2.97984e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34868 | 0.34868 | 0.34868 | 0.0 | 76.95 Neigh | 0.040514 | 0.040514 | 0.040514 | 0.0 | 8.94 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 3.65 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.15 Other | | 0.0466 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698421 -390.48806 -390.48806 -168.27531 -53.792872 -36.663052 -414.37001 -390.48806 0 1698500 -390.49046 -390.49046 -30.662325 -25.899281 -32.436761 -33.650934 -390.49046 0 1698600 -390.49052 -390.49052 1.0389741 1.0696205 1.6808616 0.36644011 -390.49052 0 1698700 -390.49052 -390.49052 -0.8925826 -1.8895098 -0.56711679 -0.22112123 -390.49052 0 1698800 -390.49052 -390.49052 -0.27071004 -0.27891922 -0.26937361 -0.2638373 -390.49052 0 1698900 -390.49052 -390.49052 -0.0026543643 0.052271541 -0.20176366 0.14152903 -390.49052 0 1699000 -390.49052 -390.49052 0.0056857615 0.0011244506 0.0076957244 0.0082371095 -390.49052 0 1699082 -390.49052 -390.49052 0.0060389837 0.011381632 0.00056939107 0.0061659281 -390.49052 0 Loop time of 0.470248 on 1 procs for 661 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488063573 -390.490518685 -390.490518685 Force two-norm initial, final = 0.519874 1.63737e-05 Force max component initial, final = 0.499439 1.37113e-05 Final line search alpha, max atom move = 1 1.37113e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38018 | 0.38018 | 0.38018 | 0.0 | 80.85 Neigh | 0.023148 | 0.023148 | 0.023148 | 0.0 | 4.92 Comm | 0.016404 | 0.016404 | 0.016404 | 0.0 | 3.49 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.15 Other | | 0.04969 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699082 -390.51416 -390.51416 -133.29151 -41.747256 -24.234169 -333.89312 -390.51416 0 1699100 -390.51519 -390.51519 -47.522359 -48.241274 -17.53793 -76.787874 -390.51519 0 1699200 -390.51547 -390.51547 -9.410082 -7.8271175 -18.825112 -1.5780169 -390.51547 0 1699300 -390.51551 -390.51551 5.6675312 6.7933554 5.1786451 5.0305932 -390.51551 0 1699400 -390.51551 -390.51551 0.13863057 0.013619753 -0.15372941 0.55600137 -390.51551 0 1699500 -390.51551 -390.51551 -0.018924616 -0.025923179 0.0029546893 -0.033805358 -390.51551 0 1699600 -390.51551 -390.51551 -0.0041729334 0.0051449295 -0.0030299656 -0.014633764 -390.51551 0 1699700 -390.51551 -390.51551 0.032393244 0.04058391 0.048042965 0.0085528555 -390.51551 0 1699800 -390.51551 -390.51551 -0.0094362586 -0.012504511 -0.0072088448 -0.0085954205 -390.51551 0 1699804 -390.51551 -390.51551 -0.00045978735 9.8791326e-05 0.00072706845 -0.0022052218 -390.51551 0 Loop time of 0.580789 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514162478 -390.515510685 -390.515510685 Force two-norm initial, final = 0.416205 5.25983e-06 Force max component initial, final = 0.402317 2.65773e-06 Final line search alpha, max atom move = 1 2.65773e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42506 | 0.42506 | 0.42506 | 0.0 | 73.19 Neigh | 0.075519 | 0.075519 | 0.075519 | 0.0 | 13.00 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 3.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.13 Other | | 0.05653 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 218 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699804 -390.52685 -390.52685 -61.180023 -20.313271 -4.474743 -158.75206 -390.52685 0 1699900 -390.5271 -390.5271 -6.7716234 -7.9458136 -0.6450729 -11.723984 -390.5271 0 1700000 -390.52711 -390.52711 4.5296368 4.5158797 5.8069736 3.266057 -390.52711 0 1700100 -390.52711 -390.52711 -0.062670506 -0.14256495 -0.010034405 -0.035412169 -390.52711 0 1700200 -390.52711 -390.52711 -0.035315018 -0.045597116 -0.014930534 -0.045417403 -390.52711 0 1700290 -390.52711 -390.52711 0.017434537 0.021912837 0.021052579 0.0093381953 -390.52711 0 Loop time of 0.378706 on 1 procs for 486 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526853612 -390.527108102 -390.527108102 Force two-norm initial, final = 0.196161 4.59812e-05 Force max component initial, final = 0.191242 2.63934e-05 Final line search alpha, max atom move = 1 2.63934e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29023 | 0.29023 | 0.29023 | 0.0 | 76.64 Neigh | 0.035587 | 0.035587 | 0.035587 | 0.0 | 9.40 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 3.64 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.13 Other | | 0.03851 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700290 -390.52271 -390.52271 19.147523 -2.6011964 19.451297 40.592469 -390.52271 0 1700300 -390.52277 -390.52277 -23.244676 -28.334784 -11.369016 -30.030228 -390.52277 0 1700400 -390.52277 -390.52277 -0.39721492 -0.70540931 -0.58596112 0.099725674 -390.52277 0 1700500 -390.52277 -390.52277 -0.011928655 -0.045243031 -0.037963287 0.047420353 -390.52277 0 1700600 -390.52277 -390.52277 -0.035646689 -0.067053964 -0.0099481754 -0.029937929 -390.52277 0 1700700 -390.52277 -390.52277 0.00028278854 0.00077494444 -6.2606963e-05 0.00013602814 -390.52277 0 1700738 -390.52277 -390.52277 0.00065751654 0.00064460572 0.00068827413 0.00063966978 -390.52277 0 Loop time of 0.318306 on 1 procs for 448 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522705005 -390.52277214 -390.52277214 Force two-norm initial, final = 0.0618371 1.37486e-06 Force max component initial, final = 0.0488954 8.29056e-07 Final line search alpha, max atom move = 1 8.29056e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26638 | 0.26638 | 0.26638 | 0.0 | 83.69 Neigh | 0.0054646 | 0.0054646 | 0.0054646 | 0.0 | 1.72 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 3.36 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.15 Other | | 0.03519 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 17 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700738 -390.50305 -390.50305 91.172227 11.782895 35.36568 226.3681 -390.50305 0 1700800 -390.50388 -390.50388 5.4789199 5.2969612 0.04267133 11.097127 -390.50388 0 1700900 -390.50391 -390.50391 6.5746005 6.5829381 8.7513926 4.3894708 -390.50391 0 1701000 -390.50391 -390.50391 -1.243892 -1.3774152 -2.1736801 -0.18058058 -390.50391 0 1701100 -390.50391 -390.50391 0.11915138 0.0498299 0.041844829 0.26577941 -390.50391 0 1701200 -390.50391 -390.50391 -0.099136199 -0.050840318 -0.13546023 -0.11110805 -390.50391 0 1701300 -390.50391 -390.50391 0.037607927 0.065297462 0.059298838 -0.011772521 -390.50391 0 1701400 -390.50391 -390.50391 0.00095785783 0.0031275689 -0.00088214864 0.00062815328 -390.50391 0 1701437 -390.50391 -390.50391 -0.013653292 -0.014900505 -0.019590619 -0.0064687511 -390.50391 0 Loop time of 0.544064 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503047975 -390.503913381 -390.503913381 Force two-norm initial, final = 0.290224 3.08444e-05 Force max component initial, final = 0.272677 2.36022e-05 Final line search alpha, max atom move = 1 2.36022e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41757 | 0.41757 | 0.41757 | 0.0 | 76.75 Neigh | 0.050662 | 0.050662 | 0.050662 | 0.0 | 9.31 Comm | 0.019841 | 0.019841 | 0.019841 | 0.0 | 3.65 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.14 Other | | 0.0551 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701437 -390.47375 -390.47375 91.248587 -29.683821 -13.277062 316.70665 -390.47375 0 1701500 -390.47539 -390.47539 -14.624409 -12.955427 -12.211106 -18.706693 -390.47539 0 1701600 -390.47547 -390.47547 1.2835238 -0.34490025 2.465347 1.7301247 -390.47547 0 1701700 -390.47547 -390.47547 0.60841349 0.087130371 0.34978085 1.3883293 -390.47547 0 1701800 -390.47547 -390.47547 -0.20195297 -0.12590898 -0.39073862 -0.089211306 -390.47547 0 1701900 -390.47547 -390.47547 0.19044151 0.17404593 0.13164321 0.26563539 -390.47547 0 1702000 -390.47547 -390.47547 -0.0021735101 -0.0035276137 -0.0010976533 -0.0018952632 -390.47547 0 1702100 -390.47547 -390.47547 0.00080076178 -0.00023221169 0.0029185258 -0.00028402878 -390.47547 0 1702200 -390.47547 -390.47547 0.00054447727 -4.2980328e-05 0.0038798654 -0.0022034532 -390.47547 0 1702208 -390.47547 -390.47547 -0.00046296823 -0.00053314331 -0.00074178218 -0.00011397919 -390.47547 0 Loop time of 0.595763 on 1 procs for 771 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473745847 -390.475470559 -390.475470559 Force two-norm initial, final = 0.40213 1.19619e-06 Force max component initial, final = 0.381556 8.93904e-07 Final line search alpha, max atom move = 1 8.93904e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46155 | 0.46155 | 0.46155 | 0.0 | 77.47 Neigh | 0.049222 | 0.049222 | 0.049222 | 0.0 | 8.26 Comm | 0.021959 | 0.021959 | 0.021959 | 0.0 | 3.69 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.14 Other | | 0.06206 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702208 -390.44117 -390.44117 106.39256 -9.8093025 -17.56042 346.54741 -390.44117 0 1702300 -390.44349 -390.44349 -15.113703 -21.783423 -17.916929 -5.6407577 -390.44349 0 1702400 -390.44354 -390.44354 -2.3779569 -4.205786 -3.002074 0.073989197 -390.44354 0 1702500 -390.44354 -390.44354 -0.082768855 -0.28759584 -0.044365509 0.083654781 -390.44354 0 1702600 -390.44354 -390.44354 -0.13445 -0.12446336 -0.16547548 -0.11341117 -390.44354 0 1702700 -390.44354 -390.44354 -0.043155203 -0.052645061 -0.051459977 -0.025360572 -390.44354 0 1702800 -390.44354 -390.44354 0.012004827 -0.092562242 0.2219349 -0.093358177 -390.44354 0 1702900 -390.44354 -390.44354 0.38957718 0.35947596 0.34758382 0.46167176 -390.44354 0 1703000 -390.44354 -390.44354 -0.053314498 -0.0031415255 -0.10104686 -0.055755109 -390.44354 0 1703100 -390.44354 -390.44354 -0.049881867 -0.1242955 -0.0025618201 -0.022788283 -390.44354 0 1703200 -390.44354 -390.44354 0.00034361451 0.0013789886 -0.00019681415 -0.00015133092 -390.44354 0 1703300 -390.44354 -390.44354 9.7923322e-05 9.4142341e-05 8.1076768e-05 0.00011855086 -390.44354 0 1703365 -390.44354 -390.44354 -4.7942949e-05 -6.0077703e-05 -3.5529918e-05 -4.8221226e-05 -390.44354 0 Loop time of 0.846213 on 1 procs for 1157 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441165395 -390.443538032 -390.443538032 Force two-norm initial, final = 0.441119 1.02318e-07 Force max component initial, final = 0.417582 7.24225e-08 Final line search alpha, max atom move = 1 7.24225e-08 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66312 | 0.66312 | 0.66312 | 0.0 | 78.36 Neigh | 0.063344 | 0.063344 | 0.063344 | 0.0 | 7.49 Comm | 0.030875 | 0.030875 | 0.030875 | 0.0 | 3.65 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.14 Other | | 0.08745 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703365 -390.40985 -390.40985 134.8954 34.713128 -3.7880918 373.76117 -390.40985 0 1703400 -390.41201 -390.41201 -28.410584 14.187613 -29.790976 -69.628388 -390.41201 0 1703500 -390.41234 -390.41234 10.292426 19.68555 9.0168836 2.1748447 -390.41234 0 1703600 -390.41238 -390.41238 1.0184502 -5.4515415 2.7077249 5.7991673 -390.41238 0 1703700 -390.41239 -390.41239 2.4580284 -9.3970793 6.3383697 10.432795 -390.41239 0 1703800 -390.4124 -390.4124 0.62471242 0.67762966 0.48313303 0.71337458 -390.4124 0 1703900 -390.4124 -390.4124 -0.089294536 0.040843411 -0.019255872 -0.28947115 -390.4124 0 1704000 -390.4124 -390.4124 0.095992668 0.10909019 0.016545171 0.16234264 -390.4124 0 1704100 -390.4124 -390.4124 -0.010933821 -0.012908811 0.00016803135 -0.020060683 -390.4124 0 1704200 -390.4124 -390.4124 -0.093689952 -0.039440846 -0.070127486 -0.17150152 -390.4124 0 1704300 -390.4124 -390.4124 0.0071798557 -0.009240915 0.0082651518 0.02251533 -390.4124 0 1704400 -390.4124 -390.4124 0.0015311744 -0.0007517633 0.0039869714 0.0013583149 -390.4124 0 1704500 -390.4124 -390.4124 -4.90767e-08 1.6158182e-05 -1.6607921e-05 3.0250946e-07 -390.4124 0 1704600 -390.4124 -390.4124 4.7388077e-09 -8.6918649e-08 1.9804098e-08 8.1330975e-08 -390.4124 0 1704690 -390.4124 -390.4124 1.0017521e-08 3.8026717e-08 3.001371e-08 -3.7987864e-08 -390.4124 0 Loop time of 1.02726 on 1 procs for 1325 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409853003 -390.412398047 -390.412398047 Force two-norm initial, final = 0.476684 7.44252e-11 Force max component initial, final = 0.450485 4.58492e-11 Final line search alpha, max atom move = 1 4.58492e-11 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77141 | 0.77141 | 0.77141 | 0.0 | 75.09 Neigh | 0.11185 | 0.11185 | 0.11185 | 0.0 | 10.89 Comm | 0.039093 | 0.039093 | 0.039093 | 0.0 | 3.81 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.13 Other | | 0.1033 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 300 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704690 -390.38295 -390.38295 157.41195 88.30472 10.043559 373.88757 -390.38295 0 1704700 -390.38449 -390.38449 -246.12794 -252.22016 -208.59915 -277.56449 -390.38449 0 1704800 -390.38538 -390.38538 6.9188655 16.878161 6.1364973 -2.2580613 -390.38538 0 1704900 -390.38543 -390.38543 -4.6595799 -9.5439555 -2.7448104 -1.6899738 -390.38543 0 1705000 -390.38543 -390.38543 -3.8208982 -5.4647242 1.0890963 -7.0870667 -390.38543 0 1705100 -390.38543 -390.38543 0.045346949 -0.087120685 -0.036937818 0.26009935 -390.38543 0 1705200 -390.38543 -390.38543 0.043906309 -0.013234255 0.017116112 0.12783707 -390.38543 0 1705300 -390.38543 -390.38543 0.07958172 0.13994882 -0.080002613 0.17879895 -390.38543 0 1705400 -390.38543 -390.38543 0.19467245 0.16743191 0.17440666 0.24217878 -390.38543 0 1705500 -390.38543 -390.38543 0.019468764 -0.067251663 0.021211502 0.10444645 -390.38543 0 1705600 -390.38543 -390.38543 0.00014579608 4.6277491e-05 9.3370212e-05 0.00029774054 -390.38543 0 1705700 -390.38543 -390.38543 1.7191425e-05 1.0180388e-05 1.863698e-05 2.2756907e-05 -390.38543 0 1705780 -390.38543 -390.38543 -2.3352578e-08 1.7936356e-07 -1.5489433e-07 -9.4526961e-08 -390.38543 0 Loop time of 0.801976 on 1 procs for 1090 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38294791 -390.385432681 -390.385432681 Force two-norm initial, final = 0.485688 9.53998e-10 Force max component initial, final = 0.45077 2.16309e-10 Final line search alpha, max atom move = 1 2.16309e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62546 | 0.62546 | 0.62546 | 0.0 | 77.99 Neigh | 0.064457 | 0.064457 | 0.064457 | 0.0 | 8.04 Comm | 0.029366 | 0.029366 | 0.029366 | 0.0 | 3.66 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.14 Other | | 0.08136 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 190 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705780 -390.40115 -390.40115 -154.99442 -63.836969 -50.175324 -350.97098 -390.40115 0 1705800 -390.40231 -390.40231 8.4753154 84.252047 -71.592374 12.766273 -390.40231 0 1705900 -390.40254 -390.40254 2.2607174 -13.543436 4.4079413 15.917647 -390.40254 0 1706000 -390.40256 -390.40256 4.7679223 -1.6823343 7.2223827 8.7637184 -390.40256 0 1706100 -390.40256 -390.40256 0.053184443 -0.027686874 0.55200593 -0.36476572 -390.40256 0 1706200 -390.40256 -390.40256 -0.0014564237 -0.081022455 0.023652066 0.053001118 -390.40256 0 1706300 -390.40256 -390.40256 0.050655187 0.040365822 0.11907698 -0.0074772453 -390.40256 0 1706400 -390.40256 -390.40256 -0.012246459 -0.022557762 -0.0027334083 -0.011448208 -390.40256 0 1706500 -390.40256 -390.40256 -0.00073560097 0.0097650897 -0.0017678746 -0.010204018 -390.40256 0 1706600 -390.40256 -390.40256 0.0044484766 -0.0062925485 0.0060632641 0.013574714 -390.40256 0 1706700 -390.40256 -390.40256 0.00018791453 9.1674502e-05 0.00045059065 2.1478427e-05 -390.40256 0 1706800 -390.40256 -390.40256 0.00047475976 0.00038520641 0.00024775136 0.00079132153 -390.40256 0 1706900 -390.40256 -390.40256 -8.6384109e-06 -9.7005061e-06 -9.3321231e-06 -6.8826035e-06 -390.40256 0 1707000 -390.40256 -390.40256 -7.59635e-08 -3.527022e-08 -1.1423302e-07 -7.838726e-08 -390.40256 0 1707100 -390.40256 -390.40256 -3.0330577e-08 -3.7010666e-08 -1.9203284e-08 -3.477778e-08 -390.40256 0 1707200 -390.40256 -390.40256 4.2709022e-09 1.8116628e-09 3.5133748e-09 7.4876688e-09 -390.40256 0 1707250 -390.40256 -390.40256 3.1109756e-09 -7.0826006e-10 3.5735277e-09 6.467659e-09 -390.40256 0 Loop time of 1.07615 on 1 procs for 1470 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4011507 -390.402560785 -390.402560785 Force two-norm initial, final = 0.446355 9.66928e-12 Force max component initial, final = 0.423266 7.801e-12 Final line search alpha, max atom move = 1 7.801e-12 Iterations, force evaluations = 1470 2940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87797 | 0.87797 | 0.87797 | 0.0 | 81.58 Neigh | 0.042399 | 0.042399 | 0.042399 | 0.0 | 3.94 Comm | 0.037446 | 0.037446 | 0.037446 | 0.0 | 3.48 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.03 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.16 Other | | 0.1163 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707250 -390.37784 -390.37784 174.21478 136.24757 19.878804 366.51795 -390.37784 0 1707300 -390.37996 -390.37996 36.872846 47.928963 18.153218 44.536356 -390.37996 0 1707400 -390.38015 -390.38015 -1.2669826 -4.0571884 -2.0453477 2.3015884 -390.38015 0 1707500 -390.38016 -390.38016 -0.63287317 -3.8448083 0.12234855 1.8238403 -390.38016 0 1707600 -390.38016 -390.38016 1.1221768 2.1333628 0.84604868 0.3871189 -390.38016 0 1707700 -390.38017 -390.38017 1.7482287 2.4286884 1.4144487 1.4015491 -390.38017 0 1707800 -390.38017 -390.38017 0.038818674 0.97016937 -0.49469426 -0.35901909 -390.38017 0 1707900 -390.38017 -390.38017 -0.040285374 -0.049617958 -0.0835838 0.012345636 -390.38017 0 1708000 -390.38017 -390.38017 0.034858816 0.047135738 0.14267955 -0.085238842 -390.38017 0 1708100 -390.38017 -390.38017 -0.010429376 -0.020815775 -0.0064124 -0.0040599521 -390.38017 0 1708200 -390.38017 -390.38017 -0.0078585737 -0.011291637 -0.0041584271 -0.0081256571 -390.38017 0 1708300 -390.38017 -390.38017 0.0061288114 0.0036709135 0.0039561766 0.010759344 -390.38017 0 1708400 -390.38017 -390.38017 0.00013926724 0.00025507438 0.00034882418 -0.00018609684 -390.38017 0 1708500 -390.38017 -390.38017 -1.9824707e-06 7.3118018e-07 -2.6499471e-06 -4.0286452e-06 -390.38017 0 1708600 -390.38017 -390.38017 -2.519979e-07 -1.4293424e-06 5.5664379e-07 1.1670497e-07 -390.38017 0 1708654 -390.38017 -390.38017 4.6144764e-09 6.6271242e-09 8.5284059e-09 -1.312101e-09 -390.38017 0 Loop time of 1.05333 on 1 procs for 1404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.377835724 -390.380165465 -390.380165465 Force two-norm initial, final = 0.491632 2.44344e-11 Force max component initial, final = 0.441904 1.02885e-11 Final line search alpha, max atom move = 1 1.02885e-11 Iterations, force evaluations = 1404 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83702 | 0.83702 | 0.83702 | 0.0 | 79.46 Neigh | 0.065989 | 0.065989 | 0.065989 | 0.0 | 6.26 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 3.55 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.03 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.14 Other | | 0.1112 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708654 -390.3631 -390.3631 139.08232 95.767837 5.5307909 315.94833 -390.3631 0 1708700 -390.36453 -390.36453 -12.534108 -21.921419 -10.165497 -5.5154086 -390.36453 0 1708800 -390.3647 -390.3647 2.8202385 -3.5074748 5.1193448 6.8488456 -390.3647 0 1708900 -390.36471 -390.36471 2.7340496 3.1385522 3.2380703 1.8255262 -390.36471 0 1709000 -390.36471 -390.36471 -0.28153595 -0.32325983 -0.25477218 -0.26657583 -390.36471 0 1709100 -390.36471 -390.36471 -0.60678246 -1.609392 -0.34968972 0.13873436 -390.36471 0 1709200 -390.36471 -390.36471 -0.021193517 -0.033848713 -0.01766298 -0.012068858 -390.36471 0 1709300 -390.36471 -390.36471 -0.026416997 -0.079757408 -0.032599119 0.033105535 -390.36471 0 1709400 -390.36471 -390.36471 -0.01674207 -0.011267297 -0.017430725 -0.021528187 -390.36471 0 1709500 -390.36471 -390.36471 0.0030977189 0.0032452564 0.0022652772 0.0037826231 -390.36471 0 1709600 -390.36471 -390.36471 0.00010561939 0.00010841193 0.00012331477 8.5131457e-05 -390.36471 0 1709700 -390.36471 -390.36471 4.6811007e-06 1.7656119e-06 5.9505259e-06 6.3271643e-06 -390.36471 0 1709800 -390.36471 -390.36471 -3.2565959e-07 3.8390148e-07 -4.3430455e-07 -9.265757e-07 -390.36471 0 1709900 -390.36471 -390.36471 1.0592949e-08 1.4309783e-08 6.6475772e-09 1.0821488e-08 -390.36471 0 1709982 -390.36471 -390.36471 1.5361926e-09 -2.7775751e-09 6.4052176e-10 6.745631e-09 -390.36471 0 Loop time of 0.96717 on 1 procs for 1328 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363097992 -390.364712956 -390.364712956 Force two-norm initial, final = 0.413357 8.87491e-12 Force max component initial, final = 0.381074 8.13489e-12 Final line search alpha, max atom move = 1 8.13489e-12 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77527 | 0.77527 | 0.77527 | 0.0 | 80.16 Neigh | 0.054402 | 0.054402 | 0.054402 | 0.0 | 5.62 Comm | 0.034213 | 0.034213 | 0.034213 | 0.0 | 3.54 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.03 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.15 Other | | 0.1016 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709982 -390.35254 -390.35254 120.76061 86.501582 2.2975825 273.48265 -390.35254 0 1710000 -390.35331 -390.35331 -291.39893 -253.40791 -244.26727 -376.52163 -390.35331 0 1710100 -390.35359 -390.35359 12.791842 28.790658 19.134343 -9.5494756 -390.35359 0 1710200 -390.35361 -390.35361 -1.0062313 4.2512153 -6.6095029 -0.66040613 -390.35361 0 1710300 -390.35361 -390.35361 -5.4193827 -6.7358576 -8.1779622 -1.3443282 -390.35361 0 1710400 -390.35361 -390.35361 -0.16106346 -0.47747974 0.11343779 -0.11914843 -390.35361 0 1710500 -390.35361 -390.35361 0.01374143 0.068738933 0.064344224 -0.091858869 -390.35361 0 1710600 -390.35361 -390.35361 -0.051822147 -0.020242197 -0.083039995 -0.052184248 -390.35361 0 1710700 -390.35361 -390.35361 -0.00027488179 0.0001217423 -0.0018172984 0.00087091077 -390.35361 0 1710763 -390.35361 -390.35361 4.4950416e-05 3.3649426e-05 -1.2804248e-06 0.00010248225 -390.35361 0 Loop time of 0.582563 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352541002 -390.353606564 -390.353606564 Force two-norm initial, final = 0.356734 2.33973e-07 Force max component initial, final = 0.329955 1.23626e-07 Final line search alpha, max atom move = 1 1.23626e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45738 | 0.45738 | 0.45738 | 0.0 | 78.51 Neigh | 0.042304 | 0.042304 | 0.042304 | 0.0 | 7.26 Comm | 0.021196 | 0.021196 | 0.021196 | 0.0 | 3.64 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.14 Other | | 0.06071 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 108 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710763 -390.34661 -390.34661 120.19617 130.41373 2.4423853 227.73238 -390.34661 0 1710800 -390.3472 -390.3472 -6.6023632 -8.283852 -1.058355 -10.464883 -390.3472 0 1710900 -390.34732 -390.34732 -4.1324421 -5.5929348 -2.7946212 -4.0097703 -390.34732 0 1711000 -390.34734 -390.34734 1.3990832 3.1057886 -1.3634856 2.4549466 -390.34734 0 1711100 -390.34734 -390.34734 -0.25208192 -0.33097933 -0.16587037 -0.25939605 -390.34734 0 1711200 -390.34734 -390.34734 -0.19783184 -0.092111571 -0.42036869 -0.081015262 -390.34734 0 1711300 -390.34734 -390.34734 0.89297258 1.4824338 0.024066213 1.1724178 -390.34734 0 1711400 -390.34734 -390.34734 -0.052788537 -0.077020975 -0.00089550846 -0.080449126 -390.34734 0 1711500 -390.34734 -390.34734 0.00012560114 0.012498234 -0.057971743 0.045850313 -390.34734 0 1711600 -390.34734 -390.34734 0.004539293 0.0072099899 0.0015353921 0.0048724968 -390.34734 0 Loop time of 0.58315 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346611797 -390.347343667 -390.347343667 Force two-norm initial, final = 0.32375 1.37832e-05 Force max component initial, final = 0.27482 8.70224e-06 Final line search alpha, max atom move = 1 8.70224e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46046 | 0.46046 | 0.46046 | 0.0 | 78.96 Neigh | 0.041279 | 0.041279 | 0.041279 | 0.0 | 7.08 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 3.57 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.15 Other | | 0.05956 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711600 -390.34514 -390.34514 80.018861 157.95592 -10.633362 92.73402 -390.34514 0 1711700 -390.34535 -390.34535 -15.004086 -13.090068 -20.009289 -11.912901 -390.34535 0 1711800 -390.34536 -390.34536 4.91469 3.772669 7.6022796 3.3691214 -390.34536 0 1711900 -390.34536 -390.34536 0.432768 0.5680448 -0.0011045427 0.73136375 -390.34536 0 1712000 -390.34536 -390.34536 -0.28439429 -0.19197942 -0.33782994 -0.3233735 -390.34536 0 1712100 -390.34536 -390.34536 -0.24031852 -0.96577389 -0.039927337 0.28474568 -390.34536 0 1712200 -390.34536 -390.34536 -0.020327257 -0.019238102 -0.016933847 -0.024809821 -390.34536 0 1712300 -390.34536 -390.34536 0.0039388736 -0.0054859528 0.016509243 0.00079333012 -390.34536 0 1712400 -390.34536 -390.34536 -0.0052392847 -0.0049074203 -0.0057603556 -0.0050500783 -390.34536 0 1712475 -390.34536 -390.34536 -0.0027613669 -0.0029519979 -0.0030728844 -0.0022592184 -390.34536 0 Loop time of 0.616121 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345142139 -390.345359772 -390.345359772 Force two-norm initial, final = 0.225259 6.83201e-06 Force max component initial, final = 0.190665 3.70999e-06 Final line search alpha, max atom move = 1 3.70999e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50429 | 0.50429 | 0.50429 | 0.0 | 81.85 Neigh | 0.022375 | 0.022375 | 0.022375 | 0.0 | 3.63 Comm | 0.021111 | 0.021111 | 0.021111 | 0.0 | 3.43 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.15 Other | | 0.06726 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712475 -390.34483 -390.34483 -2.5435695 1.9365154 -13.852651 4.2854271 -390.34483 0 1712500 -390.34483 -390.34483 -0.19688387 -0.3941435 0.16630168 -0.36280978 -390.34483 0 1712600 -390.34483 -390.34483 -0.079436947 -0.15303956 -0.14729307 0.062021789 -390.34483 0 1712700 -390.34483 -390.34483 0.059505257 0.084225561 0.040916925 0.053373285 -390.34483 0 1712800 -390.34483 -390.34483 0.0011310035 -0.0019323367 0.00069612812 0.0046292189 -390.34483 0 1712900 -390.34483 -390.34483 4.8139201e-05 0.00012512801 -0.0037813112 0.0038006007 -390.34483 0 1713000 -390.34483 -390.34483 0.0051248877 0.0022519372 0.0049838588 0.0081388672 -390.34483 0 1713100 -390.34483 -390.34483 -0.00018850981 -0.00090069995 0.0014794651 -0.0011442946 -390.34483 0 1713196 -390.34483 -390.34483 -0.00044291556 -0.00032286923 -0.00073191164 -0.0002739658 -390.34483 0 Loop time of 0.491614 on 1 procs for 721 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344826827 -390.344831452 -390.344831452 Force two-norm initial, final = 0.0189377 1.04331e-06 Force max component initial, final = 0.0167235 8.83611e-07 Final line search alpha, max atom move = 1 8.83611e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41587 | 0.41587 | 0.41587 | 0.0 | 84.59 Neigh | 0.0035908 | 0.0035908 | 0.0035908 | 0.0 | 0.73 Comm | 0.016436 | 0.016436 | 0.016436 | 0.0 | 3.34 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.15 Other | | 0.05483 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713196 -390.34385 -390.34385 -10.556032 8.1210826 -11.152561 -28.636618 -390.34385 0 1713200 -390.34385 -390.34385 19.945527 16.221159 43.287949 0.32747451 -390.34385 0 1713300 -390.34386 -390.34386 -1.0071967 -1.3958968 -0.046015796 -1.5796776 -390.34386 0 1713400 -390.34386 -390.34386 0.012413215 -0.25761222 0.54421493 -0.24936306 -390.34386 0 1713500 -390.34386 -390.34386 1.1457768 0.77860771 1.4131508 1.2455718 -390.34386 0 1713600 -390.34386 -390.34386 0.0050115624 0.0052900632 0.013537417 -0.0037927932 -390.34386 0 1713700 -390.34386 -390.34386 -0.0012319521 -0.009703067 0.0089569033 -0.0029496927 -390.34386 0 1713800 -390.34386 -390.34386 -0.013587829 -0.020860514 -0.014811546 -0.0050914254 -390.34386 0 1713900 -390.34386 -390.34386 -4.2108737e-06 1.9094212e-05 2.3600606e-05 -5.5327439e-05 -390.34386 0 1714000 -390.34386 -390.34386 1.6651689e-06 -1.1123919e-07 2.0728864e-06 3.0338594e-06 -390.34386 0 1714100 -390.34386 -390.34386 5.2320957e-09 8.6612836e-09 -5.4135078e-09 1.2448511e-08 -390.34386 0 1714200 -390.34386 -390.34386 1.9051867e-09 -1.6631606e-08 3.3215255e-08 -1.0868089e-08 -390.34386 0 1714239 -390.34386 -390.34386 -3.8540515e-09 -9.7755026e-09 -2.176425e-09 3.8977307e-10 -390.34386 0 Loop time of 0.725904 on 1 procs for 1043 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343848932 -390.34385745 -390.34385745 Force two-norm initial, final = 0.0396197 1.40288e-11 Force max component initial, final = 0.0345716 1.1801e-11 Final line search alpha, max atom move = 1 1.1801e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61848 | 0.61848 | 0.61848 | 0.0 | 85.20 Neigh | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.22 Comm | 0.023749 | 0.023749 | 0.023749 | 0.0 | 3.27 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.03 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.16 Other | | 0.08073 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714239 -390.34359 -390.34359 -73.506172 -112.65146 -10.903204 -96.963849 -390.34359 0 1714300 -390.34377 -390.34377 -11.844893 3.0971705 -38.941947 0.31009737 -390.34377 0 1714400 -390.34378 -390.34378 2.6269138 2.9002536 2.5124853 2.4680025 -390.34378 0 1714500 -390.34378 -390.34378 -0.1847741 0.6432775 -1.8106086 0.61300885 -390.34378 0 1714600 -390.34378 -390.34378 0.10282867 0.17663002 -0.037553566 0.16940954 -390.34378 0 1714700 -390.34378 -390.34378 0.11469622 0.080199584 0.14955763 0.11433146 -390.34378 0 1714800 -390.34378 -390.34378 0.06909352 0.075599556 0.097501046 0.034179959 -390.34378 0 1714900 -390.34378 -390.34378 -0.037694141 -0.04834377 -0.027581531 -0.03715712 -390.34378 0 1715000 -390.34378 -390.34378 -0.0035453347 -0.0062180771 -0.008284709 0.0038667822 -390.34378 0 1715084 -390.34378 -390.34378 0.00033669325 0.0029147686 -0.0016553472 -0.00024934165 -390.34378 0 Loop time of 0.586203 on 1 procs for 845 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343591207 -390.343784311 -390.343784311 Force two-norm initial, final = 0.183857 4.10429e-06 Force max component initial, final = 0.135997 3.51872e-06 Final line search alpha, max atom move = 1 3.51872e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48859 | 0.48859 | 0.48859 | 0.0 | 83.35 Neigh | 0.014974 | 0.014974 | 0.014974 | 0.0 | 2.55 Comm | 0.01957 | 0.01957 | 0.01957 | 0.0 | 3.34 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.15 Other | | 0.06205 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715084 -390.34747 -390.34747 -85.999644 -119.02325 -7.3524509 -131.62323 -390.34747 0 1715100 -390.34776 -390.34776 -2.9938595 10.154162 -22.525051 3.3893107 -390.34776 0 1715200 -390.34784 -390.34784 -1.51005 5.6543798 -12.262099 2.0775695 -390.34784 0 1715300 -390.34785 -390.34785 -1.6233655 -7.8568836 1.5760929 1.4106941 -390.34785 0 1715400 -390.34786 -390.34786 0.014902647 0.35377062 -0.98524167 0.67617899 -390.34786 0 1715500 -390.34786 -390.34786 -0.020572657 0.0026918333 -0.068759238 0.0043494329 -390.34786 0 1715600 -390.34786 -390.34786 -0.00071457125 0.044787488 -0.013926672 -0.033004529 -390.34786 0 1715700 -390.34786 -390.34786 -0.0038691389 -0.0022439727 -0.001106733 -0.008256711 -390.34786 0 1715800 -390.34786 -390.34786 -0.012878535 -0.013504384 -0.017476617 -0.0076546036 -390.34786 0 1715900 -390.34786 -390.34786 -6.3695769e-05 -0.00018264347 -0.00016623284 0.00015778901 -390.34786 0 1716000 -390.34786 -390.34786 -5.0245275e-07 -3.828481e-06 -3.822965e-06 6.1440878e-06 -390.34786 0 1716009 -390.34786 -390.34786 7.9077098e-06 4.2354894e-06 1.0502919e-05 8.9847212e-06 -390.34786 0 Loop time of 0.634541 on 1 procs for 925 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.347474181 -390.347856717 -390.347856717 Force two-norm initial, final = 0.221343 1.7635e-08 Force max component initial, final = 0.158879 1.26749e-08 Final line search alpha, max atom move = 1 1.26749e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53027 | 0.53027 | 0.53027 | 0.0 | 83.57 Neigh | 0.013872 | 0.013872 | 0.013872 | 0.0 | 2.19 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 3.35 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.08 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.15 Other | | 0.06774 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716009 -390.35494 -390.35494 -75.298332 -75.103301 -0.52724793 -150.26445 -390.35494 0 1716100 -390.3555 -390.3555 3.1704748 7.2213276 -2.587406 4.8775029 -390.3555 0 1716200 -390.35552 -390.35552 5.9727453 8.9367172 6.4908384 2.4906803 -390.35552 0 1716300 -390.35552 -390.35552 1.1511399 -0.43032433 3.1457243 0.73801977 -390.35552 0 1716400 -390.35552 -390.35552 -1.000861 -0.62762979 -1.6713676 -0.70358555 -390.35552 0 1716500 -390.35552 -390.35552 0.0060253022 0.011475852 0.0082726236 -0.0016725694 -390.35552 0 1716600 -390.35552 -390.35552 0.016712366 0.027473059 0.022157442 0.00050659899 -390.35552 0 1716700 -390.35552 -390.35552 0.053766084 0.058255412 0.046564346 0.056478494 -390.35552 0 1716800 -390.35552 -390.35552 0.0017623732 0.0021374184 0.0015491854 0.0016005159 -390.35552 0 1716900 -390.35552 -390.35552 0.00035616619 0.0004342212 0.00044776255 0.00018651482 -390.35552 0 1717000 -390.35552 -390.35552 0.00028898849 0.00041132243 0.0002929956 0.00016264745 -390.35552 0 1717100 -390.35552 -390.35552 -0.00059946436 -0.00063291193 -0.00069848947 -0.00046699168 -390.35552 0 1717148 -390.35552 -390.35552 -1.2122944e-05 -1.6895154e-05 -2.8663952e-06 -1.6607282e-05 -390.35552 0 Loop time of 0.773001 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354936883 -390.355521394 -390.355521394 Force two-norm initial, final = 0.21397 3.10569e-08 Force max component initial, final = 0.181349 2.03878e-08 Final line search alpha, max atom move = 1 2.03878e-08 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64762 | 0.64762 | 0.64762 | 0.0 | 83.78 Neigh | 0.015747 | 0.015747 | 0.015747 | 0.0 | 2.04 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 3.36 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.15 Other | | 0.0823 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717148 -390.36527 -390.36527 -65.793849 -37.796888 3.4535567 -163.03822 -390.36527 0 1717200 -390.36599 -390.36599 -39.878908 -23.743791 -55.777601 -40.115331 -390.36599 0 1717300 -390.36601 -390.36601 1.1119359 -0.33075623 2.4016068 1.2649571 -390.36601 0 1717400 -390.36602 -390.36602 -1.4318377 -1.1031359 -2.5341761 -0.65820094 -390.36602 0 1717500 -390.36602 -390.36602 0.01223247 0.0024349014 -0.30473853 0.33900104 -390.36602 0 1717600 -390.36602 -390.36602 2.2070915 3.0163417 1.4138346 2.1910981 -390.36602 0 1717700 -390.36602 -390.36602 0.025156846 0.03245091 0.073353864 -0.030334235 -390.36602 0 1717794 -390.36602 -390.36602 -0.020424545 -0.0057424258 -0.023424092 -0.032107116 -390.36602 0 Loop time of 0.471268 on 1 procs for 646 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.365271252 -390.36601908 -390.36601908 Force two-norm initial, final = 0.216695 6.8635e-05 Force max component initial, final = 0.196733 3.87452e-05 Final line search alpha, max atom move = 1 3.87452e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37952 | 0.37952 | 0.37952 | 0.0 | 80.53 Neigh | 0.025981 | 0.025981 | 0.025981 | 0.0 | 5.51 Comm | 0.016389 | 0.016389 | 0.016389 | 0.0 | 3.48 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.14 Other | | 0.0486 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717794 -390.37995 -390.37995 -130.56969 -143.52686 -27.538704 -220.64349 -390.37995 0 1717800 -390.38087 -390.38087 -41.258658 -53.168886 -38.523466 -32.083622 -390.38087 0 1717900 -390.3813 -390.3813 4.3051366 10.123151 2.7191603 0.073098084 -390.3813 0 1718000 -390.38135 -390.38135 -4.101595 -2.6449795 -4.3615089 -5.2982965 -390.38135 0 1718100 -390.38135 -390.38135 -0.39951005 -2.2842583 1.8703366 -0.78460844 -390.38135 0 1718200 -390.38135 -390.38135 0.24904676 0.26149869 0.086806006 0.39883558 -390.38135 0 1718300 -390.38135 -390.38135 -0.04942564 -0.045196398 -0.07425425 -0.028826273 -390.38135 0 1718400 -390.38135 -390.38135 0.041162392 0.0339137 0.045178631 0.044394846 -390.38135 0 1718500 -390.38135 -390.38135 0.064452517 0.046282367 0.054206293 0.092868892 -390.38135 0 1718600 -390.38135 -390.38135 -0.01643435 -0.023376257 0.053895116 -0.079821909 -390.38135 0 1718700 -390.38135 -390.38135 0.0023083239 -0.021534536 0.017007547 0.011451961 -390.38135 0 1718701 -390.38135 -390.38135 -0.0018973341 -0.0017300735 -0.0077611746 0.0037992459 -390.38135 0 Loop time of 0.712759 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.379950881 -390.381352452 -390.381352452 Force two-norm initial, final = 0.335711 1.4472e-05 Force max component initial, final = 0.266211 9.36037e-06 Final line search alpha, max atom move = 1 9.36037e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55434 | 0.55434 | 0.55434 | 0.0 | 77.77 Neigh | 0.058878 | 0.058878 | 0.058878 | 0.0 | 8.26 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 3.59 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.15 Other | | 0.07269 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718701 -390.40066 -390.40066 -95.321056 -76.28298 -11.544449 -198.13574 -390.40066 0 1718800 -390.402 -390.402 22.883608 29.970873 25.888436 12.791514 -390.402 0 1718900 -390.40204 -390.40204 2.4932961 1.201889 2.2657587 4.0122407 -390.40204 0 1719000 -390.40205 -390.40205 -0.5344869 -0.84960669 0.073397527 -0.82725154 -390.40205 0 1719100 -390.40205 -390.40205 0.72491546 0.87182623 0.8874692 0.41545096 -390.40205 0 1719200 -390.40205 -390.40205 1.1490525 1.2557535 1.2079975 0.98340652 -390.40205 0 1719300 -390.40205 -390.40205 0.029348886 0.087547658 0.021960117 -0.021461117 -390.40205 0 1719400 -390.40205 -390.40205 0.38826362 0.41304959 0.63310557 0.1186357 -390.40205 0 1719500 -390.40205 -390.40205 0.012819418 0.021424168 0.14141801 -0.12438393 -390.40205 0 1719600 -390.40205 -390.40205 -0.025634319 0.0081310503 -0.038205541 -0.046828467 -390.40205 0 1719700 -390.40205 -390.40205 -0.011702713 -0.0097161173 -0.0070629186 -0.018329104 -390.40205 0 1719800 -390.40205 -390.40205 -0.00094256022 -0.010235063 -0.0027972533 0.010204635 -390.40205 0 1719900 -390.40205 -390.40205 0.0012728235 0.001016946 0.0016497151 0.0011518093 -390.40205 0 1719939 -390.40205 -390.40205 0.00063443619 -0.00077990705 0.0016519001 0.0010313155 -390.40205 0 Loop time of 0.939232 on 1 procs for 1238 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.400659359 -390.402048192 -390.402048192 Force two-norm initial, final = 0.276589 2.59394e-06 Force max component initial, final = 0.238987 1.99181e-06 Final line search alpha, max atom move = 1 1.99181e-06 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74317 | 0.74317 | 0.74317 | 0.0 | 79.13 Neigh | 0.063925 | 0.063925 | 0.063925 | 0.0 | 6.81 Comm | 0.032961 | 0.032961 | 0.032961 | 0.0 | 3.51 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.03 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.14 Other | | 0.09762 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 Neighbor list builds = 159 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719939 -390.42449 -390.42449 -75.495455 -28.808948 -3.3956107 -194.28181 -390.42449 0 1720000 -390.42584 -390.42584 -22.842288 -23.725137 -23.844731 -20.956997 -390.42584 0 1720100 -390.42596 -390.42596 3.316056 -5.4071034 4.9625255 10.392746 -390.42596 0 1720200 -390.42598 -390.42598 1.8299939 0.42257137 2.2825357 2.7848747 -390.42598 0 1720300 -390.42598 -390.42598 0.13553682 0.12764819 0.66628173 -0.38731947 -390.42598 0 1720400 -390.42598 -390.42598 -0.01956625 -0.070395974 -0.010097705 0.021794928 -390.42598 0 1720500 -390.42598 -390.42598 -0.13738167 -0.12271627 -0.21671646 -0.072712276 -390.42598 0 1720600 -390.42598 -390.42598 -0.033652978 -0.0026385776 -0.12169982 0.023379468 -390.42598 0 1720700 -390.42598 -390.42598 0.042172141 0.036382293 0.086645226 0.0034889024 -390.42598 0 1720769 -390.42598 -390.42598 -0.0026954817 -0.0088616621 -0.0054108412 0.0061860582 -390.42598 0 Loop time of 0.605446 on 1 procs for 830 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424491739 -390.42598343 -390.42598343 Force two-norm initial, final = 0.25986 1.76809e-05 Force max component initial, final = 0.234285 1.06838e-05 Final line search alpha, max atom move = 1 1.06838e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4654 | 0.4654 | 0.4654 | 0.0 | 76.87 Neigh | 0.057543 | 0.057543 | 0.057543 | 0.0 | 9.50 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 3.64 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.13 Other | | 0.05955 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720769 -390.45184 -390.45184 -114.58477 -20.294437 5.7441607 -329.20403 -390.45184 0 1720800 -390.45385 -390.45385 -85.351638 -34.875953 -207.03779 -14.141174 -390.45385 0 1720900 -390.45416 -390.45416 13.151531 14.81518 19.47748 5.1619315 -390.45416 0 1721000 -390.45417 -390.45417 -2.3651379 -2.4153623 -2.8402604 -1.839791 -390.45417 0 1721100 -390.45417 -390.45417 0.027853984 -0.095271389 -0.061103895 0.23993724 -390.45417 0 1721200 -390.45417 -390.45417 0.013556475 -0.0036535761 0.061698553 -0.017375553 -390.45417 0 1721300 -390.45417 -390.45417 -0.061398367 -0.11180769 -0.0051469464 -0.067240464 -390.45417 0 1721400 -390.45417 -390.45417 -0.00010506632 0.0040163741 -0.0023413939 -0.0019901791 -390.45417 0 1721500 -390.45417 -390.45417 0.0029201826 -0.0077507597 0.0074899933 0.0090213143 -390.45417 0 1721600 -390.45417 -390.45417 0.0009311308 0.002250145 0.0007109896 -0.00016774219 -390.45417 0 1721700 -390.45417 -390.45417 -0.0026217288 -0.00081243997 -0.0022274616 -0.0048252848 -390.45417 0 1721800 -390.45417 -390.45417 5.6136125e-06 -0.00081065237 0.00054462625 0.00028286696 -390.45417 0 1721900 -390.45417 -390.45417 -3.4589983e-06 -1.3734351e-06 -8.0564874e-06 -9.4707256e-07 -390.45417 0 1721944 -390.45417 -390.45417 -2.2319041e-07 -1.5991768e-05 8.0042505e-06 7.3179462e-06 -390.45417 0 Loop time of 0.839951 on 1 procs for 1175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451836623 -390.454170728 -390.454170728 Force two-norm initial, final = 0.412605 2.37428e-08 Force max component initial, final = 0.396899 1.92717e-08 Final line search alpha, max atom move = 1 1.92717e-08 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69387 | 0.69387 | 0.69387 | 0.0 | 82.61 Neigh | 0.028237 | 0.028237 | 0.028237 | 0.0 | 3.36 Comm | 0.028011 | 0.028011 | 0.028011 | 0.0 | 3.33 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.15 Other | | 0.08833 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721944 -390.48147 -390.48147 -87.220968 21.702253 25.004037 -308.36919 -390.48147 0 1722000 -390.48292 -390.48292 0.74703923 0.11142601 -1.7479601 3.8776517 -390.48292 0 1722100 -390.48299 -390.48299 -0.84770878 0.08997933 -3.5537113 0.92060567 -390.48299 0 1722200 -390.48299 -390.48299 0.65830651 0.51129954 0.67244285 0.79117714 -390.48299 0 1722300 -390.48299 -390.48299 0.86378026 0.50273667 0.74413828 1.3444658 -390.48299 0 1722400 -390.48299 -390.48299 0.035990742 0.070080903 0.026976409 0.010914914 -390.48299 0 1722500 -390.48299 -390.48299 0.028726284 0.022147172 0.034035247 0.029996434 -390.48299 0 1722600 -390.48299 -390.48299 0.038435932 0.12079104 -0.0073677577 0.001884509 -390.48299 0 1722603 -390.48299 -390.48299 0.0044697617 0.0040806418 0.0067537116 0.0025749317 -390.48299 0 Loop time of 0.461589 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481473128 -390.482993689 -390.482993689 Force two-norm initial, final = 0.385759 2.10068e-05 Force max component initial, final = 0.371645 8.13666e-06 Final line search alpha, max atom move = 1 8.13666e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37029 | 0.37029 | 0.37029 | 0.0 | 80.22 Neigh | 0.028538 | 0.028538 | 0.028538 | 0.0 | 6.18 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 3.43 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.14 Other | | 0.04613 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722603 -390.50536 -390.50536 -90.10266 5.398747 9.4137501 -285.12048 -390.50536 0 1722700 -390.50628 -390.50628 -3.1493864 -3.2482722 -3.1851527 -3.0147342 -390.50628 0 1722800 -390.50632 -390.50632 0.52690402 0.54075549 0.74009668 0.29985989 -390.50632 0 1722900 -390.50632 -390.50632 -0.22278246 -1.9864026 1.4914949 -0.17343976 -390.50632 0 1723000 -390.50632 -390.50632 0.06818564 -0.15940055 0.26521255 0.098744924 -390.50632 0 1723100 -390.50632 -390.50632 0.0037742193 0.0052311072 -0.00064890929 0.0067404599 -390.50632 0 1723200 -390.50632 -390.50632 0.0016324972 -0.015568598 0.011231457 0.0092346328 -390.50632 0 1723300 -390.50632 -390.50632 0.0066831743 0.013643317 -0.0073227744 0.01372898 -390.50632 0 1723400 -390.50632 -390.50632 0.00036202729 0.0010823028 -0.0014688727 0.0014726518 -390.50632 0 1723500 -390.50632 -390.50632 0.0022699088 0.0015916044 0.0020648425 0.0031532794 -390.50632 0 1723600 -390.50632 -390.50632 2.7962233e-06 -5.8515266e-05 0.00016255909 -9.5655151e-05 -390.50632 0 1723700 -390.50632 -390.50632 -0.00061643676 -0.00066419948 -0.00051757549 -0.00066753531 -390.50632 0 1723800 -390.50632 -390.50632 -2.0930165e-06 -4.7342998e-06 -7.933677e-07 -7.5138198e-07 -390.50632 0 1723900 -390.50632 -390.50632 -2.1638375e-05 -1.623474e-05 -2.4728438e-05 -2.3951945e-05 -390.50632 0 1724000 -390.50632 -390.50632 -5.4727027e-07 2.6592153e-06 -3.5926088e-06 -7.0841734e-07 -390.50632 0 1724100 -390.50632 -390.50632 -1.0435992e-07 -1.3635987e-07 -4.2965296e-08 -1.3375458e-07 -390.50632 0 1724196 -390.50632 -390.50632 -2.3549981e-10 -2.4727124e-10 3.3774995e-11 -4.9300319e-10 -390.50632 0 Loop time of 1.20462 on 1 procs for 1593 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505363507 -390.506319001 -390.506319001 Force two-norm initial, final = 0.350735 1.45015e-12 Force max component initial, final = 0.343554 5.94218e-13 Final line search alpha, max atom move = 1 5.94218e-13 Iterations, force evaluations = 1593 3186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99361 | 0.99361 | 0.99361 | 0.0 | 82.48 Neigh | 0.040528 | 0.040528 | 0.040528 | 0.0 | 3.36 Comm | 0.04036 | 0.04036 | 0.04036 | 0.0 | 3.35 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.03 Modify | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 0.14 Other | | 0.1281 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724196 -390.51701 -390.51701 -47.486606 -8.6119868 -10.345577 -123.50225 -390.51701 0 1724200 -390.51702 -390.51702 -6.2660741 -27.228063 -9.7947554 18.224596 -390.51702 0 1724300 -390.51713 -390.51713 -4.2296903 -4.4377152 -3.7570447 -4.4943109 -390.51713 0 1724400 -390.51714 -390.51714 0.048103483 0.10971895 -0.25306443 0.28765593 -390.51714 0 1724500 -390.51714 -390.51714 -0.66163256 -0.97106267 0.27126139 -1.2850964 -390.51714 0 1724600 -390.51714 -390.51714 0.013448397 -0.061588349 -0.013163189 0.11509673 -390.51714 0 1724700 -390.51714 -390.51714 -0.015744286 -0.023160316 -0.0083925177 -0.015680025 -390.51714 0 1724800 -390.51714 -390.51714 -0.00022540596 0.00035655436 -0.0050047415 0.0039719693 -390.51714 0 1724900 -390.51714 -390.51714 -0.0035100672 -0.0048756866 -0.0097592942 0.0041047791 -390.51714 0 1725000 -390.51714 -390.51714 -2.4651324e-06 -2.4941891e-06 8.5011583e-06 -1.3402366e-05 -390.51714 0 1725100 -390.51714 -390.51714 -6.9980663e-08 -2.1682836e-06 -6.2036135e-08 2.0203777e-06 -390.51714 0 1725198 -390.51714 -390.51714 1.238262e-08 3.0483822e-08 -2.5233779e-08 3.1897818e-08 -390.51714 0 Loop time of 0.777674 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517008289 -390.517136699 -390.517136699 Force two-norm initial, final = 0.151187 6.13955e-11 Force max component initial, final = 0.148787 3.84315e-11 Final line search alpha, max atom move = 1 3.84315e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64528 | 0.64528 | 0.64528 | 0.0 | 82.98 Neigh | 0.018735 | 0.018735 | 0.018735 | 0.0 | 2.41 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 3.36 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.03 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.14 Other | | 0.0862 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13555 ave 13555 max 13555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13555 Ave neighs/atom = 116.853 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725198 -390.51244 -390.51244 29.897729 9.9668381 9.5842291 70.142118 -390.51244 0 1725200 -390.51245 -390.51245 -5.6382357 -0.53341252 3.6415581 -20.022853 -390.51245 0 1725300 -390.5126 -390.5126 -1.6117067 -1.4250219 -2.9373254 -0.47277267 -390.5126 0 1725400 -390.5126 -390.5126 0.25728287 0.086823248 0.34569573 0.33932963 -390.5126 0 1725500 -390.5126 -390.5126 0.15779512 0.20090521 0.08774418 0.18473596 -390.5126 0 1725600 -390.5126 -390.5126 0.016471131 0.014675415 0.0031593116 0.031578666 -390.5126 0 1725700 -390.5126 -390.5126 0.0059608751 0.0060661156 0.0070468376 0.004769672 -390.5126 0 1725800 -390.5126 -390.5126 0.00475376 0.001780739 0.015234606 -0.0027540652 -390.5126 0 1725834 -390.5126 -390.5126 0.0071328918 0.010841956 -0.004148447 0.014705166 -390.5126 0 Loop time of 0.526729 on 1 procs for 636 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512438535 -390.512599742 -390.512599742 Force two-norm initial, final = 0.0959394 2.44615e-05 Force max component initial, final = 0.0844944 1.77135e-05 Final line search alpha, max atom move = 1 1.77135e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41833 | 0.41833 | 0.41833 | 0.0 | 79.42 Neigh | 0.033493 | 0.033493 | 0.033493 | 0.0 | 6.36 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 3.54 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.14 Other | | 0.05536 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725834 -390.49303 -390.49303 102.11484 24.117196 28.961356 253.26596 -390.49303 0 1725900 -390.49411 -390.49411 -5.6515681 0.34140633 -4.371986 -12.924125 -390.49411 0 1726000 -390.49414 -390.49414 1.8446476 2.2617725 3.8041049 -0.53193459 -390.49414 0 1726100 -390.49415 -390.49415 -0.3665986 -0.49587326 0.11795806 -0.7218806 -390.49415 0 1726200 -390.49415 -390.49415 0.043543885 -0.24465537 0.18341188 0.19187514 -390.49415 0 1726300 -390.49415 -390.49415 -0.0064196038 0.00070882492 -0.034426375 0.014458738 -390.49415 0 1726400 -390.49415 -390.49415 -0.024326567 -0.048582472 -0.027061218 0.0026639894 -390.49415 0 1726500 -390.49415 -390.49415 -0.040640468 -0.0089181822 -0.029940154 -0.083063068 -390.49415 0 1726600 -390.49415 -390.49415 -7.6729557e-05 -0.0018084445 0.0014645367 0.00011371913 -390.49415 0 1726700 -390.49415 -390.49415 -1.9229707e-05 0.00029744147 0.00064415026 -0.00099928085 -390.49415 0 1726768 -390.49415 -390.49415 -0.00013194627 -5.880125e-05 -0.00020136785 -0.0001356697 -390.49415 0 Loop time of 0.773573 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493033413 -390.494146492 -390.494146492 Force two-norm initial, final = 0.324407 3.05286e-07 Force max component initial, final = 0.305108 2.42635e-07 Final line search alpha, max atom move = 1 2.42635e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61555 | 0.61555 | 0.61555 | 0.0 | 79.57 Neigh | 0.048441 | 0.048441 | 0.048441 | 0.0 | 6.26 Comm | 0.026971 | 0.026971 | 0.026971 | 0.0 | 3.49 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.14 Other | | 0.08139 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726768 -390.4638 -390.4638 128.11666 28.795829 31.41694 324.13721 -390.4638 0 1726800 -390.46582 -390.46582 -29.145054 -25.409494 -24.817584 -37.208085 -390.46582 0 1726900 -390.46603 -390.46603 1.5516546 -1.5785601 4.8210152 1.4125086 -390.46603 0 1727000 -390.46604 -390.46604 1.0566679 0.37076517 2.188478 0.61076058 -390.46604 0 1727100 -390.46604 -390.46604 -1.054327 -0.045353527 -1.5799377 -1.5376898 -390.46604 0 1727200 -390.46604 -390.46604 0.37385476 0.31342091 0.29120605 0.51693732 -390.46604 0 1727300 -390.46604 -390.46604 -0.0011708519 0.0069152356 -0.0052277886 -0.0052000026 -390.46604 0 1727400 -390.46604 -390.46604 -0.00083825935 -0.0047848021 0.00033085258 0.0019391715 -390.46604 0 1727500 -390.46604 -390.46604 -9.9969898e-06 -1.4143991e-05 2.9572659e-05 -4.5419637e-05 -390.46604 0 1727600 -390.46604 -390.46604 1.9598111e-05 2.6647342e-05 1.7180803e-05 1.4966188e-05 -390.46604 0 1727614 -390.46604 -390.46604 0.000256688 0.00018562576 0.00031621266 0.00026822559 -390.46604 0 Loop time of 0.703782 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463796714 -390.466043733 -390.466043733 Force two-norm initial, final = 0.417238 5.48025e-07 Force max component initial, final = 0.390552 3.81121e-07 Final line search alpha, max atom move = 1 3.81121e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55893 | 0.55893 | 0.55893 | 0.0 | 79.42 Neigh | 0.043916 | 0.043916 | 0.043916 | 0.0 | 6.24 Comm | 0.024535 | 0.024535 | 0.024535 | 0.0 | 3.49 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.14 Other | | 0.07524 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727614 -390.43063 -390.43063 138.65481 32.412627 21.335434 362.21637 -390.43063 0 1727700 -390.43327 -390.43327 -4.7767712 1.9361136 -5.3962663 -10.870161 -390.43327 0 1727800 -390.43337 -390.43337 -2.0054636 1.0562875 -2.5987623 -4.473916 -390.43337 0 1727900 -390.43338 -390.43338 3.3269352 6.4611537 3.0594138 0.46023805 -390.43338 0 1728000 -390.43338 -390.43338 -0.55124769 -1.4168236 -0.5328484 0.29592892 -390.43338 0 1728100 -390.43338 -390.43338 0.43503508 0.297673 0.38419351 0.62323874 -390.43338 0 1728200 -390.43338 -390.43338 0.056636397 0.037039248 0.068897416 0.063972527 -390.43338 0 1728300 -390.43338 -390.43338 0.10623024 -0.099424434 0.080000596 0.33811456 -390.43338 0 1728342 -390.43338 -390.43338 0.1120708 0.13146983 0.09873084 0.10601174 -390.43338 0 Loop time of 0.720539 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.430629724 -390.433383583 -390.433383583 Force two-norm initial, final = 0.465931 0.000240177 Force max component initial, final = 0.436546 0.000158524 Final line search alpha, max atom move = 1 0.000158524 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4968 | 0.4968 | 0.4968 | 0.0 | 68.95 Neigh | 0.12517 | 0.12517 | 0.12517 | 0.0 | 17.37 Comm | 0.029004 | 0.029004 | 0.029004 | 0.0 | 4.03 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.12 Other | | 0.06857 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 298 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728342 -390.39889 -390.39889 112.2337 14.439641 -32.190102 354.45157 -390.39889 0 1728400 -390.40135 -390.40135 9.0781951 27.966367 9.1281155 -9.8598974 -390.40135 0 1728500 -390.40146 -390.40146 -20.496395 -45.31475 -15.3145 -0.85993385 -390.40146 0 1728600 -390.40148 -390.40148 -1.528888 0.59912731 -1.8938278 -3.2919636 -390.40148 0 1728700 -390.40148 -390.40148 -2.0777373 -4.1499582 -0.91661503 -1.1666387 -390.40148 0 1728800 -390.40148 -390.40148 0.024110836 -0.002140467 0.081337094 -0.0068641198 -390.40148 0 1728900 -390.40148 -390.40148 0.037510299 -0.10525146 0.019628173 0.19815419 -390.40148 0 1729000 -390.40148 -390.40148 -0.014526172 -0.045462012 -0.026637787 0.028521283 -390.40148 0 1729100 -390.40148 -390.40148 0.0011333241 0.0052688552 0.0018630187 -0.0037319016 -390.40148 0 1729200 -390.40148 -390.40148 -0.0047184893 -0.0019059411 -0.006485035 -0.0057644916 -390.40148 0 1729300 -390.40148 -390.40148 -0.0001570114 0.00040380474 -0.0004401699 -0.00043466905 -390.40148 0 1729400 -390.40148 -390.40148 -3.3350047e-07 1.5007631e-06 -8.7910055e-07 -1.622164e-06 -390.40148 0 1729500 -390.40148 -390.40148 -1.7735029e-09 2.9855831e-08 -4.5586763e-08 1.0410424e-08 -390.40148 0 1729600 -390.40148 -390.40148 2.1049205e-08 6.2193436e-09 2.6505006e-08 3.0423265e-08 -390.40148 0 1729608 -390.40148 -390.40148 1.6290953e-09 3.2969169e-09 1.2397417e-10 1.4663948e-09 -390.40148 0 Loop time of 1.07316 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398892872 -390.401481855 -390.401481855 Force two-norm initial, final = 0.455509 8.67351e-12 Force max component initial, final = 0.427333 3.97622e-12 Final line search alpha, max atom move = 1 3.97622e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85167 | 0.85167 | 0.85167 | 0.0 | 79.36 Neigh | 0.066204 | 0.066204 | 0.066204 | 0.0 | 6.17 Comm | 0.03789 | 0.03789 | 0.03789 | 0.0 | 3.53 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.13 Other | | 0.1157 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729608 -390.37146 -390.37146 155.18269 74.802377 -3.7245965 394.47029 -390.37146 0 1729700 -390.37413 -390.37413 -9.7416346 -11.444344 -8.8725616 -8.9079984 -390.37413 0 1729800 -390.37421 -390.37421 4.0685907 7.6122591 3.563249 1.0302641 -390.37421 0 1729900 -390.37422 -390.37422 2.750064 1.4172664 5.1049486 1.7279771 -390.37422 0 1730000 -390.37422 -390.37422 -3.3359046 -5.6634793 -2.0549493 -2.2892851 -390.37422 0 1730100 -390.37422 -390.37422 2.455864 2.405153 0.077293963 4.8851449 -390.37422 0 1730200 -390.37422 -390.37422 -0.38375507 -0.38010344 -0.09108152 -0.68008027 -390.37422 0 1730300 -390.37423 -390.37423 -0.26431193 -0.38939452 -0.63463625 0.23109498 -390.37423 0 1730400 -390.37423 -390.37423 -0.28486616 -0.19565294 -0.21579752 -0.44314803 -390.37423 0 1730500 -390.37423 -390.37423 0.022031481 0.027335225 0.042661478 -0.0039022592 -390.37423 0 1730529 -390.37423 -390.37423 -0.013750741 -0.015373332 -0.015728449 -0.010150442 -390.37423 0 Loop time of 0.793112 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371458641 -390.374225123 -390.374225123 Force two-norm initial, final = 0.507835 5.46102e-05 Force max component initial, final = 0.475707 1.8978e-05 Final line search alpha, max atom move = 1 1.8978e-05 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59705 | 0.59705 | 0.59705 | 0.0 | 75.28 Neigh | 0.085017 | 0.085017 | 0.085017 | 0.0 | 10.72 Comm | 0.029385 | 0.029385 | 0.029385 | 0.0 | 3.70 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.13 Other | | 0.08043 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 210 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730529 -390.35162 -390.35162 172.47538 128.59805 4.6884394 384.13965 -390.35162 0 1730600 -390.35411 -390.35411 39.489993 61.852418 37.576443 19.041117 -390.35411 0 1730700 -390.35428 -390.35428 -10.276741 -1.7448058 -12.508987 -16.576429 -390.35428 0 1730800 -390.35432 -390.35432 -0.42972939 -0.52362817 -0.75085712 -0.014702888 -390.35432 0 1730900 -390.35432 -390.35432 -0.3829988 -0.54811337 -0.38937669 -0.21150634 -390.35432 0 1731000 -390.35432 -390.35432 -1.1649863 0.13011478 -3.6621694 0.037095617 -390.35432 0 1731100 -390.35432 -390.35432 0.38824349 0.28768749 0.47971109 0.39733189 -390.35432 0 1731154 -390.35432 -390.35432 0.089408918 0.11292031 0.059679702 0.095626745 -390.35432 0 Loop time of 0.583004 on 1 procs for 625 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351619338 -390.35432449 -390.35432449 Force two-norm initial, final = 0.509078 0.000192698 Force max component initial, final = 0.463411 0.000136268 Final line search alpha, max atom move = 1 0.000136268 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41318 | 0.41318 | 0.41318 | 0.0 | 70.87 Neigh | 0.090217 | 0.090217 | 0.090217 | 0.0 | 15.47 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 3.90 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.13 Other | | 0.05601 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 220 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731154 -390.33849 -390.33849 100.45562 31.595106 -22.4996 292.27134 -390.33849 0 1731200 -390.3397 -390.3397 17.031035 -29.203499 15.398791 64.897814 -390.3397 0 1731300 -390.33985 -390.33985 -12.495182 -38.563654 -6.0835755 7.161684 -390.33985 0 1731400 -390.33986 -390.33986 1.2109721 -0.069612086 1.549776 2.1527526 -390.33986 0 1731500 -390.33988 -390.33988 -3.7144533 -1.3354729 -7.1223539 -2.6855331 -390.33988 0 1731600 -390.33988 -390.33988 2.9384662 8.233385 1.2229398 -0.64092641 -390.33988 0 1731700 -390.33989 -390.33989 0.2459446 -0.21599434 -0.2860653 1.2398935 -390.33989 0 1731800 -390.33989 -390.33989 -0.36530739 -1.0391237 -0.19547049 0.13867204 -390.33989 0 1731900 -390.33989 -390.33989 -0.016558394 -0.0085336806 -0.042736571 0.0015950688 -390.33989 0 1732000 -390.33989 -390.33989 -0.35988377 -0.21503459 -0.35846497 -0.50615176 -390.33989 0 1732100 -390.33989 -390.33989 -0.085133633 -0.11176761 -0.06173302 -0.081900268 -390.33989 0 1732200 -390.33989 -390.33989 0.0015628945 0.0026564612 0.0015664806 0.00046574181 -390.33989 0 1732300 -390.33989 -390.33989 -0.00038532573 -0.00040640271 -0.00013094647 -0.00061862801 -390.33989 0 1732400 -390.33989 -390.33989 2.2172876e-05 2.2780544e-06 2.3857412e-05 4.0383161e-05 -390.33989 0 1732500 -390.33989 -390.33989 5.0865976e-05 9.3103516e-05 3.2326517e-05 2.7167895e-05 -390.33989 0 1732600 -390.33989 -390.33989 2.7481022e-07 3.126987e-07 3.2447031e-07 1.8726166e-07 -390.33989 0 1732700 -390.33989 -390.33989 -4.203851e-09 -1.5207992e-07 9.2121354e-08 4.7347017e-08 -390.33989 0 1732800 -390.33989 -390.33989 5.0870211e-08 5.5142174e-08 4.441545e-08 5.305301e-08 -390.33989 0 1732900 -390.33989 -390.33989 -4.5540543e-09 -1.1136428e-08 -1.7325498e-09 -7.9318477e-10 -390.33989 0 1733000 -390.33989 -390.33989 8.7408723e-09 2.1544529e-09 8.6803391e-09 1.5387825e-08 -390.33989 0 1733014 -390.33989 -390.33989 2.9171099e-09 8.1201504e-09 3.8699208e-09 -3.2387415e-09 -390.33989 0 Loop time of 1.53574 on 1 procs for 1860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338493 -390.339888227 -390.339888227 Force two-norm initial, final = 0.371352 1.19008e-11 Force max component initial, final = 0.352716 9.80195e-12 Final line search alpha, max atom move = 1 9.80195e-12 Iterations, force evaluations = 1860 3720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 78.61 Neigh | 0.10822 | 0.10822 | 0.10822 | 0.0 | 7.05 Comm | 0.054734 | 0.054734 | 0.054734 | 0.0 | 3.56 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.03 Modify | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.14 Other | | 0.163 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 268 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733014 -390.32757 -390.32757 68.435388 57.424319 -30.7346 178.61644 -390.32757 0 1733100 -390.32825 -390.32825 6.2776119 -12.290269 14.453784 16.66932 -390.32825 0 1733200 -390.32827 -390.32827 5.3802883 6.4185937 5.4791145 4.2431566 -390.32827 0 1733300 -390.32827 -390.32827 -1.5455442 -0.12860295 -2.8341004 -1.6739293 -390.32827 0 1733400 -390.32827 -390.32827 2.1837793 0.58770505 3.6553671 2.3082657 -390.32827 0 1733500 -390.32827 -390.32827 -2.6083493 -2.0663233 -3.7719345 -1.9867902 -390.32827 0 1733600 -390.32827 -390.32827 -0.0060766002 -0.017820581 0.0010199626 -0.0014291821 -390.32827 0 1733700 -390.32827 -390.32827 0.043278981 0.023729402 0.058973565 0.047133976 -390.32827 0 1733800 -390.32827 -390.32827 -0.17264914 -0.28986398 -0.16862027 -0.059463178 -390.32827 0 1733900 -390.32827 -390.32827 0.00066959263 0.00043569117 -0.0057503544 0.0073234411 -390.32827 0 1734000 -390.32827 -390.32827 0.0014455358 0.0042673894 0.0013185192 -0.0012493011 -390.32827 0 1734100 -390.32827 -390.32827 0.00031019457 -0.00092270217 0.00038046336 0.0014728225 -390.32827 0 1734119 -390.32827 -390.32827 0.0022779092 0.00291093 0.0040794291 -0.00015663166 -390.32827 0 Loop time of 0.800037 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.327570688 -390.328274142 -390.328274142 Force two-norm initial, final = 0.243917 6.32514e-06 Force max component initial, final = 0.21561 4.92538e-06 Final line search alpha, max atom move = 1 4.92538e-06 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66004 | 0.66004 | 0.66004 | 0.0 | 82.50 Neigh | 0.026685 | 0.026685 | 0.026685 | 0.0 | 3.34 Comm | 0.027168 | 0.027168 | 0.027168 | 0.0 | 3.40 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.14 Other | | 0.0848 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14445 ave 14445 max 14445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14445 Ave neighs/atom = 124.526 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734119 -390.3194 -390.3194 80.992447 101.55008 -22.993169 164.42043 -390.3194 0 1734200 -390.31991 -390.31991 -10.172348 -9.1404237 -14.238355 -7.1382667 -390.31991 0 1734300 -390.31994 -390.31994 -0.59740235 3.3808052 -6.9633675 1.7903553 -390.31994 0 1734400 -390.31994 -390.31994 -1.4718653 -3.1373075 0.68269004 -1.9609785 -390.31994 0 1734500 -390.31994 -390.31994 0.80948045 1.0032548 1.3556437 0.069542859 -390.31994 0 1734600 -390.31994 -390.31994 0.6155946 0.87476637 0.56428838 0.40772905 -390.31994 0 1734700 -390.31994 -390.31994 0.00021318211 -0.064294565 0.005605672 0.059328439 -390.31994 0 1734799 -390.31994 -390.31994 0.019114327 0.009897917 0.02331262 0.024132443 -390.31994 0 Loop time of 0.49639 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319404524 -390.319942232 -390.319942232 Force two-norm initial, final = 0.245719 4.32981e-05 Force max component initial, final = 0.1985 2.91342e-05 Final line search alpha, max atom move = 1 2.91342e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39463 | 0.39463 | 0.39463 | 0.0 | 79.50 Neigh | 0.033061 | 0.033061 | 0.033061 | 0.0 | 6.66 Comm | 0.017404 | 0.017404 | 0.017404 | 0.0 | 3.51 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.13 Other | | 0.05054 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734799 -390.31523 -390.31523 86.532547 147.48302 -16.755472 128.87009 -390.31523 0 1734800 -390.31524 -390.31524 -71.74926 -49.977568 -125.186 -40.084215 -390.31524 0 1734900 -390.31555 -390.31555 12.456149 12.553882 12.851481 11.963086 -390.31555 0 1735000 -390.31556 -390.31556 4.3108507 5.6748402 2.2920935 4.9656183 -390.31556 0 1735100 -390.31556 -390.31556 1.6041474 0.2965712 4.4379176 0.077953585 -390.31556 0 1735200 -390.31556 -390.31556 -0.8587846 -0.70019542 -0.82918794 -1.0469704 -390.31556 0 1735300 -390.31556 -390.31556 -0.19893343 -0.21428668 -0.1758521 -0.20666152 -390.31556 0 1735400 -390.31556 -390.31556 -0.0036034081 -0.03637675 0.06845969 -0.042893164 -390.31556 0 1735500 -390.31556 -390.31556 0.23533585 0.20402059 0.29827559 0.20371136 -390.31556 0 1735600 -390.31556 -390.31556 0.0035508441 0.0016568449 0.0098471806 -0.00085149317 -390.31556 0 1735700 -390.31556 -390.31556 -0.0013457202 -0.00088668775 0.0016036173 -0.0047540902 -390.31556 0 1735800 -390.31556 -390.31556 -0.0015023088 -0.0019139931 0.00077764775 -0.0033705811 -390.31556 0 1735900 -390.31556 -390.31556 -4.7107613e-05 -0.00012142489 -0.00016470211 0.00014480417 -390.31556 0 1735967 -390.31556 -390.31556 4.934221e-06 2.0560723e-05 5.3164498e-06 -1.107451e-05 -390.31556 0 Loop time of 0.886896 on 1 procs for 1168 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315231123 -390.315562608 -390.315562608 Force two-norm initial, final = 0.243488 4.51915e-08 Force max component initial, final = 0.178076 2.48259e-08 Final line search alpha, max atom move = 1 2.48259e-08 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7194 | 0.7194 | 0.7194 | 0.0 | 81.11 Neigh | 0.040405 | 0.040405 | 0.040405 | 0.0 | 4.56 Comm | 0.03023 | 0.03023 | 0.03023 | 0.0 | 3.41 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.14 Other | | 0.09542 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735967 -390.31483 -390.31483 40.568702 73.866686 -13.327979 61.1674 -390.31483 0 1736000 -390.31489 -390.31489 -9.6444526 -20.49251 13.916808 -22.357656 -390.31489 0 1736100 -390.3149 -390.3149 -0.7856246 -0.46705854 -1.5303101 -0.35950514 -390.3149 0 1736200 -390.3149 -390.3149 -0.54658071 -0.34192642 -0.65857352 -0.63924221 -390.3149 0 1736300 -390.3149 -390.3149 0.4015008 -0.16713642 0.72731865 0.64432018 -390.3149 0 1736400 -390.3149 -390.3149 -0.016454338 -0.031994864 0.006095117 -0.023463266 -390.3149 0 1736500 -390.3149 -390.3149 -0.043810543 -0.023762338 0.0098263758 -0.11749567 -390.3149 0 1736600 -390.3149 -390.3149 0.011959318 0.019756593 0.010212984 0.0059083773 -390.3149 0 1736700 -390.3149 -390.3149 -0.00033172374 -0.00049917353 -0.0002465187 -0.00024947899 -390.3149 0 1736753 -390.3149 -390.3149 0.00010958511 2.8339364e-05 -0.00013702176 0.00043743773 -390.3149 0 Loop time of 0.539801 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.314825717 -390.314898001 -390.314898001 Force two-norm initial, final = 0.119969 5.5865e-07 Force max component initial, final = 0.0892008 5.28261e-07 Final line search alpha, max atom move = 1 5.28261e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44946 | 0.44946 | 0.44946 | 0.0 | 83.26 Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 2.53 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 3.37 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.15 Other | | 0.05753 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736753 -390.31438 -390.31438 -1.9730968 7.8331664 -10.561885 -3.1905722 -390.31438 0 1736800 -390.31438 -390.31438 -0.51254448 -0.79563312 -0.65890492 -0.083095391 -390.31438 0 1736900 -390.31438 -390.31438 -0.0080665991 -0.0069285574 -0.0099687306 -0.0073025093 -390.31438 0 1737000 -390.31438 -390.31438 -0.00029964288 -0.010290691 0.0062163372 0.0031754253 -390.31438 0 1737100 -390.31438 -390.31438 0.0019767703 0.0015883644 0.0022770256 0.002064921 -390.31438 0 1737200 -390.31438 -390.31438 1.616616e-05 0.0004294534 -1.7991596e-05 -0.00036296333 -390.31438 0 1737300 -390.31438 -390.31438 3.5106132e-05 3.2609222e-05 2.6745414e-05 4.596376e-05 -390.31438 0 1737400 -390.31438 -390.31438 -7.8368745e-07 -1.6430328e-05 1.6672021e-05 -2.592755e-06 -390.31438 0 1737500 -390.31438 -390.31438 -2.0791265e-05 -2.4802669e-05 -2.2934635e-05 -1.4636492e-05 -390.31438 0 1737600 -390.31438 -390.31438 7.8613546e-08 9.8501942e-08 2.6094925e-07 -1.2361055e-07 -390.31438 0 1737700 -390.31438 -390.31438 -1.6802952e-08 -7.7019306e-08 -9.3096857e-08 1.1970731e-07 -390.31438 0 1737714 -390.31438 -390.31438 -8.2767149e-08 -7.3260232e-08 -7.2004206e-08 -1.0303701e-07 -390.31438 0 Loop time of 0.654332 on 1 procs for 961 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.314383677 -390.31438386 -390.31438386 Force two-norm initial, final = 0.0163589 1.7731e-10 Force max component initial, final = 0.0127552 1.24435e-10 Final line search alpha, max atom move = 1 1.24435e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55869 | 0.55869 | 0.55869 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 3.28 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.15 Other | | 0.073 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737714 -390.31384 -390.31384 -30.7934 -38.039964 -5.8767516 -48.463484 -390.31384 0 1737800 -390.31389 -390.31389 -0.2911836 -1.3437009 1.8044415 -1.3342914 -390.31389 0 1737900 -390.31389 -390.31389 -1.832063 -3.2675589 0.84343186 -3.072062 -390.31389 0 1738000 -390.31389 -390.31389 -0.24241221 -0.20877422 -0.37848314 -0.13997928 -390.31389 0 1738100 -390.31389 -390.31389 0.30135161 0.50533082 0.43107141 -0.032347399 -390.31389 0 1738200 -390.31389 -390.31389 0.016409613 0.0094051604 0.038233638 0.0015900408 -390.31389 0 1738300 -390.31389 -390.31389 0.0052820526 0.010349803 0.00026691141 0.0052294437 -390.31389 0 1738400 -390.31389 -390.31389 0.0019471213 -0.0035432766 0.0086335609 0.00075107965 -390.31389 0 1738500 -390.31389 -390.31389 -0.00013195089 -0.00092267691 0.00032214169 0.00020468255 -390.31389 0 1738600 -390.31389 -390.31389 -0.00017225502 -0.00013710416 -0.00022546278 -0.00015419811 -390.31389 0 1738700 -390.31389 -390.31389 1.6207681e-07 3.4319361e-05 -1.4205858e-05 -1.9627272e-05 -390.31389 0 1738800 -390.31389 -390.31389 -5.0003234e-07 2.8346045e-07 -1.3347541e-06 -4.4880334e-07 -390.31389 0 1738900 -390.31389 -390.31389 -1.7300981e-09 -2.6135266e-09 2.3382149e-09 -4.9149827e-09 -390.31389 0 1739000 -390.31389 -390.31389 -2.6777292e-08 -1.9094962e-08 -4.2877916e-08 -1.8358997e-08 -390.31389 0 1739011 -390.31389 -390.31389 -1.9285933e-09 -2.2521809e-09 -1.6674677e-09 -1.8661314e-09 -390.31389 0 Loop time of 0.906163 on 1 procs for 1297 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313843735 -390.313889427 -390.313889427 Force two-norm initial, final = 0.0772484 5.11515e-12 Force max component initial, final = 0.0585276 2.71979e-12 Final line search alpha, max atom move = 1 2.71979e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76171 | 0.76171 | 0.76171 | 0.0 | 84.06 Neigh | 0.011257 | 0.011257 | 0.011257 | 0.0 | 1.24 Comm | 0.030359 | 0.030359 | 0.030359 | 0.0 | 3.35 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.03 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.14 Other | | 0.1013 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739011 -390.31665 -390.31665 -80.91244 -137.03106 1.0815734 -106.78783 -390.31665 0 1739100 -390.31691 -390.31691 7.1353354 6.0826234 10.453442 4.8699412 -390.31691 0 1739200 -390.31692 -390.31692 -3.340894 -2.5370033 -5.458486 -2.0271926 -390.31692 0 1739300 -390.31692 -390.31692 3.9005423 6.0254037 0.60793205 5.0682911 -390.31692 0 1739400 -390.31692 -390.31692 0.091569932 0.1943341 -0.088642979 0.16901867 -390.31692 0 1739500 -390.31692 -390.31692 0.85286275 1.0342584 1.172498 0.35183186 -390.31692 0 1739566 -390.31692 -390.31692 0.049298653 0.059712328 0.039544222 0.048639408 -390.31692 0 Loop time of 0.37285 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316654504 -390.31692277 -390.31692277 Force two-norm initial, final = 0.214448 0.000110756 Force max component initial, final = 0.165478 7.21066e-05 Final line search alpha, max atom move = 1 7.21066e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30307 | 0.30307 | 0.30307 | 0.0 | 81.28 Neigh | 0.018139 | 0.018139 | 0.018139 | 0.0 | 4.86 Comm | 0.012929 | 0.012929 | 0.012929 | 0.0 | 3.47 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.14 Other | | 0.03806 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739566 -390.32366 -390.32366 -78.915311 -88.235264 2.3102933 -150.82096 -390.32366 0 1739600 -390.32405 -390.32405 21.873946 32.651245 14.83633 18.134262 -390.32405 0 1739700 -390.3241 -390.3241 14.91483 30.981747 -3.537417 17.30016 -390.3241 0 1739800 -390.32411 -390.32411 1.6778713 2.8737924 0.30679762 1.8530239 -390.32411 0 1739900 -390.32411 -390.32411 1.8596264 0.78988196 3.857568 0.93142915 -390.32411 0 1740000 -390.32411 -390.32411 -0.15662585 -0.53283108 0.37091092 -0.30795737 -390.32411 0 1740100 -390.32411 -390.32411 0.08181297 0.2378866 -0.1339965 0.14154881 -390.32411 0 1740102 -390.32411 -390.32411 -0.039496778 -0.042068561 -0.04423106 -0.032190714 -390.32411 0 Loop time of 0.369607 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32365959 -390.32411338 -390.32411338 Force two-norm initial, final = 0.220676 0.000138083 Force max component initial, final = 0.182106 5.33949e-05 Final line search alpha, max atom move = 1 5.33949e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31161 | 0.31161 | 0.31161 | 0.0 | 84.31 Neigh | 0.0043406 | 0.0043406 | 0.0043406 | 0.0 | 1.17 Comm | 0.0122 | 0.0122 | 0.0122 | 0.0 | 3.30 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.15 Other | | 0.04077 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740102 -390.33419 -390.33419 -65.455883 -47.007723 12.989113 -162.34904 -390.33419 0 1740200 -390.3348 -390.3348 4.2592517 5.4705958 3.8580848 3.4490744 -390.3348 0 1740300 -390.33481 -390.33481 -10.200467 -2.332891 -20.379372 -7.8891373 -390.33481 0 1740400 -390.33482 -390.33482 -1.6746946 -3.3776598 -0.10433876 -1.5420852 -390.33482 0 1740500 -390.33482 -390.33482 -0.10044755 -0.8688107 0.763469 -0.19600094 -390.33482 0 1740600 -390.33482 -390.33482 -0.024665659 0.021681989 0.0099301745 -0.10560914 -390.33482 0 1740700 -390.33482 -390.33482 -0.16436674 -0.1376472 -0.15832294 -0.19713008 -390.33482 0 1740799 -390.33482 -390.33482 -0.00064690898 0.0080783251 -0.019155274 0.0091362218 -390.33482 0 Loop time of 0.486093 on 1 procs for 697 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.334185914 -390.334821569 -390.334821569 Force two-norm initial, final = 0.21798 2.98923e-05 Force max component initial, final = 0.195996 2.31207e-05 Final line search alpha, max atom move = 1 2.31207e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40729 | 0.40729 | 0.40729 | 0.0 | 83.79 Neigh | 0.009038 | 0.009038 | 0.009038 | 0.0 | 1.86 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 3.35 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.15 Other | | 0.05266 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740799 -390.34759 -390.34759 -59.384702 -12.3978 18.782022 -184.53833 -390.34759 0 1740800 -390.34761 -390.34761 72.604091 98.982707 104.34673 14.482837 -390.34761 0 1740900 -390.34849 -390.34849 11.112052 17.534226 7.0692263 8.7327025 -390.34849 0 1741000 -390.34851 -390.34851 -0.44357864 -1.001357 0.085391202 -0.41477014 -390.34851 0 1741100 -390.34851 -390.34851 1.3124856 -2.2383143 4.9667432 1.209028 -390.34851 0 1741200 -390.34851 -390.34851 -0.37721943 -0.68024231 -0.3048696 -0.14654638 -390.34851 0 1741300 -390.34851 -390.34851 -0.25794455 -0.064200257 -1.1001037 0.39047029 -390.34851 0 1741400 -390.34851 -390.34851 0.17124666 0.04278563 0.039156655 0.43179769 -390.34851 0 1741500 -390.34851 -390.34851 -0.006171762 -0.0051220589 -0.014269174 0.00087594699 -390.34851 0 1741527 -390.34851 -390.34851 -0.0037785434 0.0051382981 -0.0060498169 -0.010424112 -390.34851 0 Loop time of 0.502169 on 1 procs for 728 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.347586281 -390.348512299 -390.348512299 Force two-norm initial, final = 0.241344 2.08813e-05 Force max component initial, final = 0.222753 1.25836e-05 Final line search alpha, max atom move = 1 1.25836e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41546 | 0.41546 | 0.41546 | 0.0 | 82.73 Neigh | 0.014917 | 0.014917 | 0.014917 | 0.0 | 2.97 Comm | 0.01714 | 0.01714 | 0.01714 | 0.0 | 3.41 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.14 Other | | 0.0538 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741527 -390.36461 -390.36461 -99.350375 -80.322568 4.261912 -221.99047 -390.36461 0 1741600 -390.36603 -390.36603 -11.053959 -7.0105973 -20.671048 -5.4802318 -390.36603 0 1741700 -390.36606 -390.36606 1.0768622 -0.062041032 1.4658416 1.8267861 -390.36606 0 1741800 -390.36606 -390.36606 -0.1811242 -0.1593803 -0.19731532 -0.18667699 -390.36606 0 1741900 -390.36606 -390.36606 -0.4781637 -0.62645411 -0.22465345 -0.58338354 -390.36606 0 1742000 -390.36606 -390.36606 0.040807687 0.26894676 0.39620787 -0.54273156 -390.36606 0 1742100 -390.36606 -390.36606 -0.10125411 -0.058745843 -0.11973194 -0.12528454 -390.36606 0 1742153 -390.36606 -390.36606 -0.025550447 -0.050677331 0.042388188 -0.068362197 -390.36606 0 Loop time of 0.469793 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.364607507 -390.366060945 -390.366060945 Force two-norm initial, final = 0.305137 0.000120846 Force max component initial, final = 0.267912 8.25075e-05 Final line search alpha, max atom move = 1 8.25075e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37332 | 0.37332 | 0.37332 | 0.0 | 79.46 Neigh | 0.029444 | 0.029444 | 0.029444 | 0.0 | 6.27 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 3.61 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.15 Other | | 0.04926 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742153 -390.38774 -390.38774 -95.247935 -59.727444 3.9246495 -229.94101 -390.38774 0 1742200 -390.38929 -390.38929 -5.3627051 -11.743439 -3.6115935 -0.73308258 -390.38929 0 1742300 -390.38938 -390.38938 2.0540115 7.3171842 0.84289116 -1.9980408 -390.38938 0 1742400 -390.38939 -390.38939 2.5437269 9.8248476 1.2133175 -3.4069845 -390.38939 0 1742500 -390.3894 -390.3894 -3.4705459 -6.1120431 -1.5020007 -2.797594 -390.3894 0 1742600 -390.3894 -390.3894 -0.016397138 -0.24052084 -0.074522956 0.26585239 -390.3894 0 1742700 -390.3894 -390.3894 -0.0047769785 0.15479702 -0.053938976 -0.11518898 -390.3894 0 1742800 -390.3894 -390.3894 0.0060310589 0.019745549 0.031671051 -0.033323424 -390.3894 0 1742900 -390.3894 -390.3894 0.017863989 0.018783165 0.022890672 0.011918131 -390.3894 0 1743000 -390.3894 -390.3894 -0.013695001 -0.012974257 -0.016733949 -0.011376795 -390.3894 0 1743100 -390.3894 -390.3894 -2.1612065e-05 8.4817584e-05 -7.3979424e-05 -7.5674355e-05 -390.3894 0 1743169 -390.3894 -390.3894 2.4156992e-06 7.9920178e-06 3.5087665e-07 -1.095797e-06 -390.3894 0 Loop time of 0.765231 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.387743039 -390.389397131 -390.389397131 Force two-norm initial, final = 0.309892 1.40014e-08 Force max component initial, final = 0.277447 9.641e-09 Final line search alpha, max atom move = 1 9.641e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60011 | 0.60011 | 0.60011 | 0.0 | 78.42 Neigh | 0.057026 | 0.057026 | 0.057026 | 0.0 | 7.45 Comm | 0.027672 | 0.027672 | 0.027672 | 0.0 | 3.62 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.14 Other | | 0.07915 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743169 -390.41561 -390.41561 -121.45407 -41.8429 5.4232507 -327.94255 -390.41561 0 1743200 -390.41788 -390.41788 -7.5493803 -28.256193 -1.1594613 6.7675137 -390.41788 0 1743300 -390.41817 -390.41817 -27.661275 6.5993038 -37.023653 -52.559475 -390.41817 0 1743400 -390.41821 -390.41821 4.1862895 9.2201415 3.2943886 0.04433844 -390.41821 0 1743500 -390.41821 -390.41821 -1.0068845 -1.6994797 -0.82749497 -0.49367882 -390.41821 0 1743600 -390.41821 -390.41821 -0.34720895 -1.2165985 0.10429515 0.070676524 -390.41821 0 1743700 -390.41821 -390.41821 -0.096462947 -0.19232822 -0.28008601 0.18302539 -390.41821 0 1743800 -390.41821 -390.41821 0.049598823 0.05668555 0.10904417 -0.016933251 -390.41821 0 1743900 -390.41821 -390.41821 0.00207237 0.0027226436 0.00028103954 0.0032134268 -390.41821 0 1744000 -390.41821 -390.41821 0.0093857705 0.0064380609 0.0098740383 0.011845212 -390.41821 0 1744100 -390.41821 -390.41821 0.0017088902 0.0020318344 0.0029654513 0.00012938497 -390.41821 0 1744200 -390.41821 -390.41821 0.00075047698 0.0013966478 0.00012195134 0.00073283177 -390.41821 0 1744300 -390.41821 -390.41821 -5.8702363e-08 -2.7662963e-07 3.3282335e-06 -3.227711e-06 -390.41821 0 1744400 -390.41821 -390.41821 -1.9920888e-09 -1.3356206e-09 4.9033875e-09 -9.5440333e-09 -390.41821 0 1744434 -390.41821 -390.41821 5.0098881e-09 2.7048974e-09 8.2214867e-09 4.1032803e-09 -390.41821 0 Loop time of 0.946179 on 1 procs for 1265 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41561121 -390.41821289 -390.41821289 Force two-norm initial, final = 0.418633 1.26083e-11 Force max component initial, final = 0.395598 9.91158e-12 Final line search alpha, max atom move = 1 9.91158e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7592 | 0.7592 | 0.7592 | 0.0 | 80.24 Neigh | 0.050015 | 0.050015 | 0.050015 | 0.0 | 5.29 Comm | 0.033549 | 0.033549 | 0.033549 | 0.0 | 3.55 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.14 Other | | 0.1018 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744434 -390.44921 -390.44921 -205.36247 -87.766906 -47.545232 -480.77528 -390.44921 0 1744500 -390.45271 -390.45271 -62.42122 -86.711337 -34.45224 -66.100082 -390.45271 0 1744600 -390.45288 -390.45288 2.7669857 4.3809039 -0.61058127 4.5306346 -390.45288 0 1744700 -390.4529 -390.4529 2.1385881 2.3883973 2.6265328 1.4008341 -390.4529 0 1744800 -390.45291 -390.45291 0.0096199664 -0.06246734 0.069773562 0.021553677 -390.45291 0 1744900 -390.45291 -390.45291 -0.078034204 -0.04241152 -0.10771132 -0.083979767 -390.45291 0 1745000 -390.45291 -390.45291 -0.21713884 -0.20653263 -0.14392257 -0.30096134 -390.45291 0 1745100 -390.45291 -390.45291 0.013149795 0.012942944 0.013442638 0.013063802 -390.45291 0 1745200 -390.45291 -390.45291 -0.0021743093 0.00018429655 -0.0019667481 -0.0047404765 -390.45291 0 1745300 -390.45291 -390.45291 -0.001895886 -0.0071708767 -0.0051898635 0.0066730823 -390.45291 0 1745400 -390.45291 -390.45291 -0.00019329902 -0.00010841208 -0.00018712681 -0.00028435819 -390.45291 0 1745487 -390.45291 -390.45291 0.00014274738 7.6227885e-05 0.00020472574 0.00014728852 -390.45291 0 Loop time of 0.770058 on 1 procs for 1053 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449209372 -390.452906039 -390.452906039 Force two-norm initial, final = 0.609821 3.32551e-07 Force max component initial, final = 0.579773 2.46719e-07 Final line search alpha, max atom move = 1 2.46719e-07 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61126 | 0.61126 | 0.61126 | 0.0 | 79.38 Neigh | 0.04831 | 0.04831 | 0.04831 | 0.0 | 6.27 Comm | 0.027918 | 0.027918 | 0.027918 | 0.0 | 3.63 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.14 Other | | 0.08133 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745487 -390.48466 -390.48466 -189.93165 -66.564168 -38.903886 -464.32689 -390.48466 0 1745500 -390.48703 -390.48703 -4.9453315 -2.8540961 -1.0197321 -10.962166 -390.48703 0 1745600 -390.48766 -390.48766 -8.5082468 -11.119284 -15.566783 1.1613273 -390.48766 0 1745700 -390.48769 -390.48769 -2.5782151 -4.4113023 -5.5436625 2.2203194 -390.48769 0 1745800 -390.48771 -390.48771 7.9795866 9.9879539 10.04017 3.9106357 -390.48771 0 1745900 -390.48771 -390.48771 0.43443549 0.54054501 0.64879922 0.11396224 -390.48771 0 1746000 -390.48771 -390.48771 0.037458192 0.075551731 0.10696261 -0.070139763 -390.48771 0 1746100 -390.48771 -390.48771 0.0072525318 0.0039099043 0.011207434 0.0066402568 -390.48771 0 1746200 -390.48771 -390.48771 0.035018749 0.0050721471 0.045020408 0.054963691 -390.48771 0 1746261 -390.48771 -390.48771 0.0090161275 0.011053534 0.0081351766 0.0078596714 -390.48771 0 Loop time of 0.577377 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484658316 -390.487711179 -390.487711179 Force two-norm initial, final = 0.583406 2.21268e-05 Force max component initial, final = 0.559685 1.33165e-05 Final line search alpha, max atom move = 1 1.33165e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44746 | 0.44746 | 0.44746 | 0.0 | 77.50 Neigh | 0.048937 | 0.048937 | 0.048937 | 0.0 | 8.48 Comm | 0.02112 | 0.02112 | 0.02112 | 0.0 | 3.66 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.14 Other | | 0.0589 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746261 -390.51406 -390.51406 -153.87164 -51.347301 -23.824934 -386.44269 -390.51406 0 1746300 -390.51583 -390.51583 16.44417 4.2099323 17.871615 27.250964 -390.51583 0 1746400 -390.51599 -390.51599 0.082025886 -4.2082814 -9.1880075 13.642367 -390.51599 0 1746500 -390.51599 -390.51599 -1.1795076 -1.6497905 -1.0325393 -0.85619295 -390.51599 0 1746600 -390.51599 -390.51599 -0.16002603 0.010386432 -0.11071118 -0.37975334 -390.51599 0 1746700 -390.51599 -390.51599 0.93149284 0.80839883 0.99002309 0.9960566 -390.51599 0 1746800 -390.51599 -390.51599 0.16642687 0.060504721 0.19822543 0.24055046 -390.51599 0 1746900 -390.51599 -390.51599 -0.0051834545 -0.0048730256 -0.0031049653 -0.0075723726 -390.51599 0 1747000 -390.51599 -390.51599 0.0071935166 0.012343912 0.0091648745 7.1762789e-05 -390.51599 0 1747002 -390.51599 -390.51599 -0.00078218357 0.00083136165 -0.0030939304 -8.3981931e-05 -390.51599 0 Loop time of 0.549269 on 1 procs for 741 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514057141 -390.515991202 -390.515991202 Force two-norm initial, final = 0.482701 4.51422e-06 Force max component initial, final = 0.465653 3.72671e-06 Final line search alpha, max atom move = 1 3.72671e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44159 | 0.44159 | 0.44159 | 0.0 | 80.40 Neigh | 0.028889 | 0.028889 | 0.028889 | 0.0 | 5.26 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 3.52 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.15 Other | | 0.05854 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747002 -390.53116 -390.53116 -87.633476 -32.105235 -5.2162687 -225.57892 -390.53116 0 1747100 -390.5317 -390.5317 -4.7272296 0.97512565 -10.475981 -4.6808335 -390.5317 0 1747200 -390.53172 -390.53172 -0.84353335 0.28934066 -2.7513395 -0.068601269 -390.53172 0 1747300 -390.53172 -390.53172 -0.10532179 -0.18019836 0.12674793 -0.26251492 -390.53172 0 1747400 -390.53172 -390.53172 0.066348726 0.03383727 -0.33841856 0.50362747 -390.53172 0 1747500 -390.53172 -390.53172 -0.021819975 -0.019155626 -0.039260764 -0.0070435362 -390.53172 0 1747599 -390.53172 -390.53172 -0.0037126724 -0.0031320887 -0.0049305806 -0.0030753479 -390.53172 0 Loop time of 0.430784 on 1 procs for 597 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531157838 -390.531718394 -390.531718394 Force two-norm initial, final = 0.28085 8.35974e-06 Force max component initial, final = 0.271745 5.93834e-06 Final line search alpha, max atom move = 1 5.93834e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34115 | 0.34115 | 0.34115 | 0.0 | 79.19 Neigh | 0.028492 | 0.028492 | 0.028492 | 0.0 | 6.61 Comm | 0.015548 | 0.015548 | 0.015548 | 0.0 | 3.61 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.16 Other | | 0.04481 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747599 -390.53145 -390.53145 -7.9047441 -15.430347 16.742328 -25.026213 -390.53145 0 1747600 -390.53145 -390.53145 15.468574 14.008236 24.514848 7.8826394 -390.53145 0 1747700 -390.53146 -390.53146 -0.24613262 -1.051383 0.44598837 -0.1330032 -390.53146 0 1747800 -390.53146 -390.53146 -0.19780867 -0.22413926 0.0020328897 -0.37131963 -390.53146 0 1747900 -390.53146 -390.53146 0.00010806949 -0.0091058582 0.0027476631 0.0066824036 -390.53146 0 1748000 -390.53146 -390.53146 0.012580507 0.01269198 0.024340612 0.00070892832 -390.53146 0 1748070 -390.53146 -390.53146 -0.0031497284 -0.0038072902 0.0014558195 -0.0070977146 -390.53146 0 Loop time of 0.327581 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531451715 -390.531458729 -390.531458729 Force two-norm initial, final = 0.0414895 1.03049e-05 Force max component initial, final = 0.0301438 8.54932e-06 Final line search alpha, max atom move = 1 8.54932e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27609 | 0.27609 | 0.27609 | 0.0 | 84.28 Neigh | 0.0035865 | 0.0035865 | 0.0035865 | 0.0 | 1.09 Comm | 0.01093 | 0.01093 | 0.01093 | 0.0 | 3.34 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.04 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.15 Other | | 0.03637 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748070 -390.51571 -390.51571 26.65658 -47.456294 -9.2206762 136.64671 -390.51571 0 1748100 -390.51605 -390.51605 43.195389 64.997077 25.721124 38.867965 -390.51605 0 1748200 -390.51608 -390.51608 -4.9864349 -1.8605823 -5.2005958 -7.8981265 -390.51608 0 1748300 -390.51608 -390.51608 -0.062732226 0.030769429 -0.31256572 0.093599608 -390.51608 0 1748400 -390.51608 -390.51608 -0.1660384 -0.03449221 -0.16181006 -0.30181295 -390.51608 0 1748500 -390.51608 -390.51608 0.038252948 0.05080932 0.027748285 0.036201241 -390.51608 0 1748600 -390.51608 -390.51608 -0.021569825 -0.012911029 -0.022529596 -0.02926885 -390.51608 0 1748700 -390.51608 -390.51608 0.001537155 0.0075066896 -0.0037398426 0.00084461801 -390.51608 0 1748800 -390.51608 -390.51608 8.9929501e-05 -0.00041532798 0.00083890871 -0.00015379222 -390.51608 0 1748867 -390.51608 -390.51608 0.0002923641 0.00044804545 0.00025444941 0.00017459745 -390.51608 0 Loop time of 0.550444 on 1 procs for 797 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515705799 -390.516081705 -390.516081705 Force two-norm initial, final = 0.183818 9.2545e-07 Force max component initial, final = 0.164588 5.39766e-07 Final line search alpha, max atom move = 1 5.39766e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45077 | 0.45077 | 0.45077 | 0.0 | 81.89 Neigh | 0.021485 | 0.021485 | 0.021485 | 0.0 | 3.90 Comm | 0.019064 | 0.019064 | 0.019064 | 0.0 | 3.46 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.16 Other | | 0.05812 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748867 -390.48938 -390.48938 78.04332 -41.846058 -11.034759 287.01078 -390.48938 0 1748900 -390.49054 -390.49054 -39.921556 -32.746103 -41.365964 -45.652602 -390.49054 0 1749000 -390.49069 -390.49069 2.3388184 -1.326313 0.37623277 7.9665354 -390.49069 0 1749100 -390.49069 -390.49069 -0.46572722 -0.45101226 -0.44595888 -0.50021052 -390.49069 0 1749200 -390.49069 -390.49069 0.55906269 2.5405359 1.0888613 -1.9522091 -390.49069 0 1749300 -390.49069 -390.49069 0.051439305 0.051148289 0.033228785 0.069940841 -390.49069 0 1749399 -390.49069 -390.49069 0.013133677 0.015499548 0.0014880021 0.02241348 -390.49069 0 Loop time of 0.430889 on 1 procs for 532 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489383417 -390.490692602 -390.490692602 Force two-norm initial, final = 0.365006 3.68445e-05 Force max component initial, final = 0.345719 2.69915e-05 Final line search alpha, max atom move = 1 2.69915e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32624 | 0.32624 | 0.32624 | 0.0 | 75.71 Neigh | 0.043466 | 0.043466 | 0.043466 | 0.0 | 10.09 Comm | 0.016098 | 0.016098 | 0.016098 | 0.0 | 3.74 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.14 Other | | 0.04441 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749399 -390.45789 -390.45789 117.11776 -5.6581558 -0.40102233 357.41246 -390.45789 0 1749400 -390.45798 -390.45798 -163.71167 -239.64748 -220.5653 -30.922222 -390.45798 0 1749500 -390.46009 -390.46009 8.4146086 2.0941859 10.781397 12.368242 -390.46009 0 1749600 -390.46011 -390.46011 -0.29291049 -1.0009451 0.49320769 -0.37099406 -390.46011 0 1749700 -390.46011 -390.46011 -0.020771088 -0.040784692 -0.041790154 0.020261581 -390.46011 0 1749800 -390.46011 -390.46011 0.055639267 0.068311267 -0.22108497 0.3196915 -390.46011 0 1749900 -390.46011 -390.46011 -0.011650086 -0.021286031 -0.0028848454 -0.010779383 -390.46011 0 1750000 -390.46011 -390.46011 0.013540109 0.031132438 -0.012230524 0.021718413 -390.46011 0 1750100 -390.46011 -390.46011 0.014792455 0.015229659 0.0065572098 0.022590496 -390.46011 0 1750200 -390.46011 -390.46011 6.965759e-05 0.00011557078 0.00010242663 -9.0246424e-06 -390.46011 0 1750300 -390.46011 -390.46011 2.9512025e-05 -7.9972071e-06 -4.3328295e-05 0.00013986158 -390.46011 0 1750400 -390.46011 -390.46011 1.9652258e-05 2.3634475e-05 2.3403227e-05 1.1919073e-05 -390.46011 0 1750500 -390.46011 -390.46011 -7.9933482e-08 3.0092747e-08 -1.7398485e-07 -9.5908343e-08 -390.46011 0 1750508 -390.46011 -390.46011 -3.5585786e-07 1.3844448e-07 -1.5693832e-07 -1.0490797e-06 -390.46011 0 Loop time of 0.799085 on 1 procs for 1109 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457893815 -390.460114806 -390.460114806 Force two-norm initial, final = 0.451755 1.80428e-09 Force max component initial, final = 0.430585 1.26349e-09 Final line search alpha, max atom move = 1 1.26349e-09 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64849 | 0.64849 | 0.64849 | 0.0 | 81.15 Neigh | 0.035355 | 0.035355 | 0.035355 | 0.0 | 4.42 Comm | 0.028118 | 0.028118 | 0.028118 | 0.0 | 3.52 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.03 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.15 Other | | 0.08564 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14490 ave 14490 max 14490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14490 Ave neighs/atom = 124.914 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750508 -390.42651 -390.42651 137.26184 30.421936 7.2340019 374.1296 -390.42651 0 1750600 -390.4289 -390.4289 -18.214489 -28.965736 -17.545296 -8.132434 -390.4289 0 1750700 -390.42893 -390.42893 -6.7266402 3.5236922 -8.0626908 -15.640922 -390.42893 0 1750800 -390.42896 -390.42896 -5.324801 0.032875343 -6.5890043 -9.4182741 -390.42896 0 1750900 -390.42896 -390.42896 1.3672838 2.459215 1.7349076 -0.092271326 -390.42896 0 1751000 -390.42896 -390.42896 -0.30677281 0.50862612 -0.49922115 -0.92972341 -390.42896 0 1751100 -390.42896 -390.42896 -0.030954105 0.059106774 0.21295624 -0.36492532 -390.42896 0 1751200 -390.42896 -390.42896 0.010792486 0.0091990492 -0.018805555 0.041983964 -390.42896 0 1751291 -390.42896 -390.42896 -0.0099141426 0.0058397137 6.9538341e-05 -0.03565168 -390.42896 0 Loop time of 0.672689 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426508565 -390.428964992 -390.428964992 Force two-norm initial, final = 0.475196 6.22988e-05 Force max component initial, final = 0.450826 4.29498e-05 Final line search alpha, max atom move = 1 4.29498e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45576 | 0.45576 | 0.45576 | 0.0 | 67.75 Neigh | 0.12725 | 0.12725 | 0.12725 | 0.0 | 18.92 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 4.10 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.11 Other | | 0.06122 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 343 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751291 -390.39838 -390.39838 159.98126 83.272604 14.718313 381.95286 -390.39838 0 1751300 -390.3998 -390.3998 -72.813022 -237.93024 -98.690416 118.18159 -390.3998 0 1751400 -390.40091 -390.40091 -25.32617 -51.057549 -24.969459 0.048497001 -390.40091 0 1751500 -390.40097 -390.40097 -2.0295558 -5.1401499 -1.3566119 0.40809428 -390.40097 0 1751600 -390.40097 -390.40097 -1.7774601 -3.8050801 0.39928473 -1.9265849 -390.40097 0 1751700 -390.40098 -390.40098 2.2038852 3.6705139 1.8214673 1.1196745 -390.40098 0 1751800 -390.40098 -390.40098 0.064100581 0.14500846 -0.0450311 0.092324387 -390.40098 0 1751900 -390.40098 -390.40098 0.38320791 0.68200874 0.35472188 0.11289312 -390.40098 0 1752000 -390.40098 -390.40098 -0.047382805 -0.078673564 0.10327416 -0.16674901 -390.40098 0 1752100 -390.40098 -390.40098 0.080791873 0.048821875 0.087664252 0.10588949 -390.40098 0 1752200 -390.40098 -390.40098 0.00076222554 -0.0035545967 -0.028539111 0.034380384 -390.40098 0 1752300 -390.40098 -390.40098 -0.0043013547 -0.0057253597 -0.0074943131 0.00031560865 -390.40098 0 1752400 -390.40098 -390.40098 -0.00088268054 -0.0026482421 0.0016677366 -0.0016675361 -390.40098 0 1752500 -390.40098 -390.40098 -4.7527332e-06 -2.861317e-06 -4.1549348e-06 -7.2419476e-06 -390.40098 0 1752600 -390.40098 -390.40098 -1.2626748e-05 -3.288223e-07 -3.3198503e-05 -4.3529176e-06 -390.40098 0 1752618 -390.40098 -390.40098 -3.0783333e-06 -3.6156913e-06 -2.1882721e-06 -3.4310364e-06 -390.40098 0 Loop time of 0.991771 on 1 procs for 1327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398376687 -390.400976682 -390.400976682 Force two-norm initial, final = 0.493729 7.59085e-09 Force max component initial, final = 0.460372 4.3595e-09 Final line search alpha, max atom move = 1 4.3595e-09 Iterations, force evaluations = 1327 2653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7828 | 0.7828 | 0.7828 | 0.0 | 78.93 Neigh | 0.068761 | 0.068761 | 0.068761 | 0.0 | 6.93 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 3.61 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.03 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.15 Other | | 0.1027 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 196 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752618 -390.41853 -390.41853 -190.58683 -65.359186 -105.10093 -401.30039 -390.41853 0 1752700 -390.42036 -390.42036 2.4729459 11.72373 -8.0707374 3.7658449 -390.42036 0 1752800 -390.4204 -390.4204 10.032114 9.6543546 10.31695 10.125039 -390.4204 0 1752900 -390.42044 -390.42044 2.1775554 3.4326131 2.0201177 1.0799355 -390.42044 0 1753000 -390.42044 -390.42044 0.9727544 1.0948595 0.8520495 0.9713542 -390.42044 0 1753100 -390.42044 -390.42044 0.60051559 0.53276971 0.56202732 0.70674972 -390.42044 0 1753200 -390.42044 -390.42044 -0.089604486 -0.40539919 0.21791764 -0.081331905 -390.42044 0 1753300 -390.42044 -390.42044 -0.0021477248 0.0047671442 -0.01395079 0.0027404714 -390.42044 0 1753400 -390.42044 -390.42044 0.00017697874 -0.00010597577 -0.00017155358 0.00080846556 -390.42044 0 1753500 -390.42044 -390.42044 0.00014055214 0.00033528258 0.00028676596 -0.0002003921 -390.42044 0 1753503 -390.42044 -390.42044 0.00010813408 0.00011331627 0.00017561049 3.547548e-05 -390.42044 0 Loop time of 0.663491 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41852884 -390.420438369 -390.420438369 Force two-norm initial, final = 0.519628 3.67619e-07 Force max component initial, final = 0.483858 2.11664e-07 Final line search alpha, max atom move = 1 2.11664e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51544 | 0.51544 | 0.51544 | 0.0 | 77.69 Neigh | 0.055141 | 0.055141 | 0.055141 | 0.0 | 8.31 Comm | 0.024351 | 0.024351 | 0.024351 | 0.0 | 3.67 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.14 Other | | 0.06746 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753503 -390.39418 -390.39418 167.18465 131.15567 6.4549263 363.94335 -390.39418 0 1753600 -390.39646 -390.39646 2.0226294 -16.363547 6.4150148 16.016421 -390.39646 0 1753700 -390.39651 -390.39651 -12.449446 -9.2952231 -13.173613 -14.879502 -390.39651 0 1753800 -390.39652 -390.39652 -1.1855816 -2.9513857 -0.43822309 -0.16713589 -390.39652 0 1753900 -390.39652 -390.39652 -0.052559469 0.19550598 -0.051752555 -0.30143183 -390.39652 0 1754000 -390.39653 -390.39653 0.14449174 0.15362966 0.41765813 -0.13781258 -390.39653 0 1754100 -390.39653 -390.39653 -0.12529422 -0.46980591 0.27910326 -0.18518001 -390.39653 0 1754200 -390.39653 -390.39653 0.50275128 0.75741541 0.44714853 0.30368989 -390.39653 0 1754300 -390.39653 -390.39653 -0.026347235 -0.19182358 -0.010793319 0.12357519 -390.39653 0 1754400 -390.39653 -390.39653 3.1349537e-05 2.326572e-05 0.00019837391 -0.00012759102 -390.39653 0 1754500 -390.39653 -390.39653 4.9703421e-06 5.0136306e-06 4.8149126e-06 5.0824831e-06 -390.39653 0 1754600 -390.39653 -390.39653 5.1695033e-08 7.2308181e-08 6.2123213e-08 2.0653704e-08 -390.39653 0 1754618 -390.39653 -390.39653 9.7660442e-07 9.9790169e-07 1.1851042e-06 7.4680734e-07 -390.39653 0 Loop time of 0.848743 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.394177558 -390.396526214 -390.396526214 Force two-norm initial, final = 0.485429 2.0989e-09 Force max component initial, final = 0.438666 1.42922e-09 Final line search alpha, max atom move = 1 1.42922e-09 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64764 | 0.64764 | 0.64764 | 0.0 | 76.31 Neigh | 0.082998 | 0.082998 | 0.082998 | 0.0 | 9.78 Comm | 0.031433 | 0.031433 | 0.031433 | 0.0 | 3.70 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.14 Other | | 0.08524 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 228 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754618 -390.37804 -390.37804 153.35561 142.86165 -1.4210645 318.62625 -390.37804 0 1754700 -390.37959 -390.37959 -23.837738 -21.682486 -17.561176 -32.269552 -390.37959 0 1754800 -390.37965 -390.37965 1.1047857 3.032498 -1.1144344 1.3962933 -390.37965 0 1754900 -390.37965 -390.37965 4.1001942 5.628557 6.1304706 0.54155498 -390.37965 0 1755000 -390.37966 -390.37966 -0.13312208 0.52574648 -0.89360323 -0.03150949 -390.37966 0 1755100 -390.37966 -390.37966 0.20701711 0.29327792 0.02819022 0.2995832 -390.37966 0 1755200 -390.37966 -390.37966 0.011108162 0.031072764 -0.0045505147 0.0068022371 -390.37966 0 1755293 -390.37966 -390.37966 -0.011412196 -0.02239141 -0.0083838356 -0.0034613416 -390.37966 0 Loop time of 0.519234 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378039544 -390.379655331 -390.379655331 Force two-norm initial, final = 0.435996 3.52382e-05 Force max component initial, final = 0.384189 2.70045e-05 Final line search alpha, max atom move = 1 2.70045e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39641 | 0.39641 | 0.39641 | 0.0 | 76.35 Neigh | 0.050626 | 0.050626 | 0.050626 | 0.0 | 9.75 Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 3.70 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.14 Other | | 0.05216 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755293 -390.36644 -390.36644 113.38322 85.974688 -10.521974 264.69693 -390.36644 0 1755300 -390.36666 -390.36666 186.0198 169.82519 434.31595 -46.081745 -390.36666 0 1755400 -390.36749 -390.36749 14.074889 23.515544 6.6083049 12.100819 -390.36749 0 1755500 -390.36752 -390.36752 -12.294987 -12.922598 -15.199314 -8.7630491 -390.36752 0 1755600 -390.36753 -390.36753 0.29350587 0.45249323 -0.028458122 0.45648249 -390.36753 0 1755700 -390.36753 -390.36753 0.044747872 0.43628249 -0.56618575 0.26414687 -390.36753 0 1755800 -390.36753 -390.36753 -0.096064276 -0.14025572 -0.060227843 -0.08770926 -390.36753 0 1755900 -390.36753 -390.36753 0.14626652 0.39725241 0.017568905 0.023978238 -390.36753 0 1756000 -390.36753 -390.36753 0.02439963 0.038623633 0.017287856 0.017287401 -390.36753 0 1756100 -390.36753 -390.36753 -0.0091079169 -0.0059197747 -0.011499267 -0.0099047093 -390.36753 0 1756194 -390.36753 -390.36753 -0.00030238719 -0.00032737649 -0.00027248143 -0.00030730364 -390.36753 0 Loop time of 0.660621 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366443 -390.367533617 -390.367533617 Force two-norm initial, final = 0.346686 7.23718e-07 Force max component initial, final = 0.319255 3.94954e-07 Final line search alpha, max atom move = 1 3.94954e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50951 | 0.50951 | 0.50951 | 0.0 | 77.13 Neigh | 0.059733 | 0.059733 | 0.059733 | 0.0 | 9.04 Comm | 0.02405 | 0.02405 | 0.02405 | 0.0 | 3.64 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.14 Other | | 0.06624 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756194 -390.35942 -390.35942 124.5047 132.16779 -3.8210258 245.16734 -390.35942 0 1756200 -390.35974 -390.35974 -189.15603 -202.07793 -150.71306 -214.6771 -390.35974 0 1756300 -390.36017 -390.36017 5.4730376 4.6144597 7.8534776 3.9511757 -390.36017 0 1756400 -390.36019 -390.36019 -3.3515577 -3.8770667 -2.5660273 -3.611579 -390.36019 0 1756500 -390.36021 -390.36021 -1.4923594 -1.3467175 -2.190154 -0.94020671 -390.36021 0 1756600 -390.36022 -390.36022 0.27882989 0.88864121 -0.63756144 0.58540989 -390.36022 0 1756700 -390.36022 -390.36022 -0.014355493 -0.21095551 0.062714449 0.10517458 -390.36022 0 1756800 -390.36022 -390.36022 -0.006649942 -0.024180813 0.017110796 -0.012879809 -390.36022 0 1756815 -390.36022 -390.36022 -0.028922691 -0.080680467 0.0096199724 -0.015707579 -390.36022 0 Loop time of 0.498246 on 1 procs for 621 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.359421322 -390.360215626 -390.360215626 Force two-norm initial, final = 0.343301 0.00011015 Force max component initial, final = 0.295783 9.73557e-05 Final line search alpha, max atom move = 1 9.73557e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37533 | 0.37533 | 0.37533 | 0.0 | 75.33 Neigh | 0.052938 | 0.052938 | 0.052938 | 0.0 | 10.62 Comm | 0.018793 | 0.018793 | 0.018793 | 0.0 | 3.77 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.14 Other | | 0.05039 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 146 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756815 -390.35793 -390.35793 114.91607 157.22333 2.2634179 185.26147 -390.35793 0 1756900 -390.35826 -390.35826 -17.469338 -22.014097 -4.705445 -25.688474 -390.35826 0 1757000 -390.35832 -390.35832 0.84949986 1.3168135 -0.24096399 1.4726501 -390.35832 0 1757100 -390.35833 -390.35833 -1.8113311 -2.9357409 0.6150611 -3.1133134 -390.35833 0 1757200 -390.35833 -390.35833 1.0153799 0.49731831 2.1429401 0.40588131 -390.35833 0 1757300 -390.35833 -390.35833 -0.27083531 0.15560303 -1.2418831 0.27377415 -390.35833 0 1757400 -390.35833 -390.35833 0.27033668 0.17400089 -0.11160751 0.74861666 -390.35833 0 1757500 -390.35833 -390.35833 0.019736981 -0.0052385106 0.074917987 -0.010468535 -390.35833 0 1757600 -390.35833 -390.35833 0.0007724558 -0.0019969155 0.00019130022 0.0041229827 -390.35833 0 1757700 -390.35833 -390.35833 -0.00034338589 0.00073203432 -0.00022394786 -0.0015382441 -390.35833 0 1757786 -390.35833 -390.35833 -9.5660741e-05 -0.00027975255 0.0003339504 -0.00034118007 -390.35833 0 Loop time of 0.763116 on 1 procs for 971 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357932545 -390.358333152 -390.358333152 Force two-norm initial, final = 0.297298 6.69822e-07 Force max component initial, final = 0.223562 4.11736e-07 Final line search alpha, max atom move = 1 4.11736e-07 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59373 | 0.59373 | 0.59373 | 0.0 | 77.80 Neigh | 0.059712 | 0.059712 | 0.059712 | 0.0 | 7.82 Comm | 0.027802 | 0.027802 | 0.027802 | 0.0 | 3.64 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.14 Other | | 0.08039 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 151 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757786 -390.3577 -390.3577 3.4646611 3.805722 -12.885693 19.473955 -390.3577 0 1757800 -390.35771 -390.35771 -28.052651 -9.1049488 -77.07073 2.0177259 -390.35771 0 1757900 -390.35771 -390.35771 -0.2139425 -0.60522452 0.62113877 -0.65774174 -390.35771 0 1758000 -390.35771 -390.35771 0.02567015 0.016783871 0.054728241 0.0054983378 -390.35771 0 1758100 -390.35771 -390.35771 -0.0025076012 -0.0056692699 0.002122125 -0.0039756587 -390.35771 0 1758200 -390.35771 -390.35771 -0.0037595655 0.0040429573 0.0035216143 -0.018843268 -390.35771 0 1758300 -390.35771 -390.35771 -0.016972504 -0.021613754 -0.023982344 -0.0053214131 -390.35771 0 1758400 -390.35771 -390.35771 0.0029773252 0.0025257784 0.004107651 0.0022985462 -390.35771 0 1758500 -390.35771 -390.35771 -0.0043307064 6.8731328e-05 -0.0090395795 -0.0040212711 -390.35771 0 1758600 -390.35771 -390.35771 -0.00044885913 -0.00075867703 -0.00064591554 5.8015171e-05 -390.35771 0 1758700 -390.35771 -390.35771 0.00068422271 0.0010179785 0.00010409101 0.00093059864 -390.35771 0 1758800 -390.35771 -390.35771 3.7393391e-05 2.4592851e-06 6.3752902e-05 4.5967985e-05 -390.35771 0 1758824 -390.35771 -390.35771 -1.250748e-06 -7.2550919e-05 3.1821264e-05 3.6977411e-05 -390.35771 0 Loop time of 0.754931 on 1 procs for 1038 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357700281 -390.357713853 -390.357713853 Force two-norm initial, final = 0.0308493 1.5357e-07 Force max component initial, final = 0.0235051 8.75697e-08 Final line search alpha, max atom move = 1 8.75697e-08 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63733 | 0.63733 | 0.63733 | 0.0 | 84.42 Neigh | 0.0063312 | 0.0063312 | 0.0063312 | 0.0 | 0.84 Comm | 0.025262 | 0.025262 | 0.025262 | 0.0 | 3.35 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.15 Other | | 0.08468 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758824 -390.35654 -390.35654 -9.3790633 10.518293 -9.7654855 -28.889998 -390.35654 0 1758900 -390.35655 -390.35655 1.9646768 3.2032088 -0.76801413 3.4588356 -390.35655 0 1759000 -390.35655 -390.35655 1.7448078 0.10725448 2.7978787 2.3292903 -390.35655 0 1759100 -390.35655 -390.35655 -0.080121532 -0.087866286 -0.049769257 -0.10272905 -390.35655 0 1759200 -390.35655 -390.35655 -0.008667696 -0.018887001 -0.040166917 0.033050829 -390.35655 0 1759300 -390.35655 -390.35655 0.0090164762 0.010546465 0.026959641 -0.010456677 -390.35655 0 1759400 -390.35655 -390.35655 -0.0033860586 -0.0047537604 -0.0016779256 -0.0037264897 -390.35655 0 1759500 -390.35655 -390.35655 1.7034647e-05 -0.00010631419 -5.9139274e-06 0.00016333206 -390.35655 0 1759600 -390.35655 -390.35655 2.6953806e-06 -1.5426376e-06 1.1130946e-05 -1.5021664e-06 -390.35655 0 1759700 -390.35655 -390.35655 5.7909145e-07 6.0195678e-07 6.5866974e-07 4.7664782e-07 -390.35655 0 1759776 -390.35655 -390.35655 3.0659292e-08 3.708417e-08 2.9748037e-08 2.514567e-08 -390.35655 0 Loop time of 0.674718 on 1 procs for 952 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356539008 -390.356554682 -390.356554682 Force two-norm initial, final = 0.0402275 6.67594e-11 Force max component initial, final = 0.0348708 4.47592e-11 Final line search alpha, max atom move = 1 4.47592e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56905 | 0.56905 | 0.56905 | 0.0 | 84.34 Neigh | 0.0078282 | 0.0078282 | 0.0078282 | 0.0 | 1.16 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 3.31 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.14 Other | | 0.07437 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759776 -390.35619 -390.35619 -75.400272 -122.65913 -6.40066 -97.141025 -390.35619 0 1759800 -390.35636 -390.35636 -20.971593 -32.402028 -3.7535573 -26.759192 -390.35636 0 1759900 -390.35639 -390.35639 -5.2911872 5.3654893 -27.14297 5.9039191 -390.35639 0 1760000 -390.3564 -390.3564 1.8530047 3.5799308 -0.93868445 2.9177678 -390.3564 0 1760100 -390.3564 -390.3564 -2.1031438 -2.5038716 -1.6747931 -2.1307668 -390.3564 0 1760151 -390.3564 -390.3564 -0.50403761 -1.0871377 0.58185384 -1.006829 -390.3564 0 Loop time of 0.294921 on 1 procs for 375 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356190864 -390.356400494 -390.356400494 Force two-norm initial, final = 0.192861 0.00199315 Force max component initial, final = 0.148049 0.00131214 Final line search alpha, max atom move = 1 0.00131214 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2278 | 0.2278 | 0.2278 | 0.0 | 77.24 Neigh | 0.02593 | 0.02593 | 0.02593 | 0.0 | 8.79 Comm | 0.010784 | 0.010784 | 0.010784 | 0.0 | 3.66 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.13 Other | | 0.02992 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760151 -390.35988 -390.35988 -82.243713 -117.60493 1.4250468 -130.55126 -390.35988 0 1760200 -390.36027 -390.36027 9.218978 4.8555525 19.190568 3.6108132 -390.36027 0 1760300 -390.3603 -390.3603 6.9875194 10.89148 2.0467902 8.0242885 -390.3603 0 1760400 -390.36031 -390.36031 -0.86612013 -0.42535068 -1.8046689 -0.36834082 -390.36031 0 1760500 -390.36031 -390.36031 -2.0039179 -1.6350085 -3.2682589 -1.1084863 -390.36031 0 1760600 -390.36031 -390.36031 0.14518042 0.18397336 0.062101894 0.18946601 -390.36031 0 1760700 -390.36031 -390.36031 0.028939087 -0.0021791787 0.040674167 0.048322274 -390.36031 0 1760800 -390.36031 -390.36031 0.0066858015 0.0037992519 0.010175405 0.0060827476 -390.36031 0 1760872 -390.36031 -390.36031 -0.0037364565 0.0048017366 -0.015002515 -0.0010085906 -390.36031 0 Loop time of 0.502998 on 1 procs for 721 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.359884163 -390.360313277 -390.360313277 Force two-norm initial, final = 0.219073 1.97898e-05 Force max component initial, final = 0.157551 1.81013e-05 Final line search alpha, max atom move = 1 1.81013e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41634 | 0.41634 | 0.41634 | 0.0 | 82.77 Neigh | 0.015725 | 0.015725 | 0.015725 | 0.0 | 3.13 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 3.34 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.15 Other | | 0.05323 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14489 ave 14489 max 14489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14489 Ave neighs/atom = 124.905 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760872 -390.36702 -390.36702 -76.182354 -76.575698 3.5651343 -155.5365 -390.36702 0 1760900 -390.3675 -390.3675 17.65763 21.165266 -42.235814 74.043439 -390.3675 0 1761000 -390.36754 -390.36754 -3.7005209 -3.0160218 -5.5277106 -2.5578304 -390.36754 0 1761100 -390.36755 -390.36755 -0.89214361 -0.22670932 -2.2585198 -0.19120174 -390.36755 0 1761200 -390.36755 -390.36755 0.28516468 -1.2439579 0.67305963 1.4263924 -390.36755 0 1761300 -390.36755 -390.36755 -0.24447657 -0.45745568 -0.23000865 -0.045965369 -390.36755 0 1761400 -390.36755 -390.36755 -0.02479135 -0.023967218 -0.018754745 -0.031652087 -390.36755 0 1761500 -390.36755 -390.36755 -0.21357454 -0.16083398 -0.20296932 -0.27692032 -390.36755 0 1761600 -390.36755 -390.36755 -0.062674633 -0.12332523 0.0069475507 -0.071646218 -390.36755 0 1761700 -390.36755 -390.36755 0.0013638324 0.0026603954 0.0012581941 0.00017290771 -390.36755 0 1761800 -390.36755 -390.36755 0.00023226799 -1.3507313e-05 0.00020614774 0.00050416354 -390.36755 0 1761900 -390.36755 -390.36755 5.0581523e-05 7.102903e-05 3.0489107e-05 5.0226433e-05 -390.36755 0 1762000 -390.36755 -390.36755 -5.5738844e-07 8.614482e-06 1.1010263e-06 -1.1387674e-05 -390.36755 0 1762100 -390.36755 -390.36755 -1.8388239e-08 5.1688232e-08 -7.1182517e-08 -3.5670431e-08 -390.36755 0 1762200 -390.36755 -390.36755 -7.2196407e-09 -1.4728853e-08 1.2262878e-09 -8.1563571e-09 -390.36755 0 1762295 -390.36755 -390.36755 2.8673767e-09 4.1874754e-09 3.092538e-09 1.3221165e-09 -390.36755 0 Loop time of 1.00973 on 1 procs for 1423 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36702049 -390.367552181 -390.367552181 Force two-norm initial, final = 0.220467 7.70293e-12 Force max component initial, final = 0.187674 5.05229e-12 Final line search alpha, max atom move = 1 5.05229e-12 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83806 | 0.83806 | 0.83806 | 0.0 | 83.00 Neigh | 0.027338 | 0.027338 | 0.027338 | 0.0 | 2.71 Comm | 0.034068 | 0.034068 | 0.034068 | 0.0 | 3.37 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.14 Other | | 0.1086 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762295 -390.37696 -390.37696 -93.754542 -103.4218 2.0525225 -179.89434 -390.37696 0 1762300 -390.37742 -390.37742 -201.64102 -359.91002 37.273703 -282.28673 -390.37742 0 1762400 -390.37791 -390.37791 5.1192848 -8.3282396 13.286836 10.399258 -390.37791 0 1762500 -390.37792 -390.37792 -2.8777067 -2.1509475 -6.0384062 -0.4437663 -390.37792 0 1762600 -390.37793 -390.37793 -0.188651 -0.49458564 -0.019395886 -0.051971461 -390.37793 0 1762700 -390.37793 -390.37793 -1.1302884 -0.8653649 -1.3519962 -1.1735041 -390.37793 0 1762800 -390.37793 -390.37793 0.91965215 1.1546592 0.20264362 1.4016537 -390.37793 0 1762900 -390.37793 -390.37793 0.024117459 0.018349936 0.032301173 0.021701269 -390.37793 0 1763000 -390.37793 -390.37793 0.0032124246 -0.013437158 0.013541256 0.0095331752 -390.37793 0 1763002 -390.37793 -390.37793 -0.063362342 -0.059600619 -0.076112024 -0.054374382 -390.37793 0 Loop time of 0.540131 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.376955907 -390.377925637 -390.377925637 Force two-norm initial, final = 0.264071 0.000135111 Force max component initial, final = 0.21704 9.17985e-05 Final line search alpha, max atom move = 1 9.17985e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43514 | 0.43514 | 0.43514 | 0.0 | 80.56 Neigh | 0.028799 | 0.028799 | 0.028799 | 0.0 | 5.33 Comm | 0.018643 | 0.018643 | 0.018643 | 0.0 | 3.45 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.14 Other | | 0.05664 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763002 -390.39282 -390.39282 -113.89249 -131.75114 -4.7299589 -205.19637 -390.39282 0 1763100 -390.39404 -390.39404 -48.34492 -40.833444 -56.635231 -47.566085 -390.39404 0 1763200 -390.39408 -390.39408 -0.62818551 5.0376222 -2.2453104 -4.6768683 -390.39408 0 1763300 -390.39408 -390.39408 -0.50839803 -0.10575774 -0.62741653 -0.79201981 -390.39408 0 1763400 -390.39408 -390.39408 -0.44754909 -0.52836666 -0.47804508 -0.33623553 -390.39408 0 1763500 -390.39408 -390.39408 -0.013852046 -0.017588809 -0.03650473 0.012537401 -390.39408 0 1763600 -390.39408 -390.39408 0.31303604 0.27202065 -0.41651248 1.0836 -390.39408 0 1763700 -390.39408 -390.39408 0.035679914 0.027151685 0.09737445 -0.017486391 -390.39408 0 1763800 -390.39408 -390.39408 0.0209989 0.014549755 0.021832013 0.026614933 -390.39408 0 1763900 -390.39408 -390.39408 -0.023422856 -0.058123158 0.0084291686 -0.020574579 -390.39408 0 1764000 -390.39408 -390.39408 -0.00017951308 -0.00022167414 -0.00032540594 8.540857e-06 -390.39408 0 1764054 -390.39408 -390.39408 -0.0031920785 -0.0049732573 -0.002139257 -0.0024637213 -390.39408 0 Loop time of 0.774263 on 1 procs for 1052 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.392816408 -390.394081479 -390.394081479 Force two-norm initial, final = 0.310449 7.18035e-06 Force max component initial, final = 0.247505 5.99769e-06 Final line search alpha, max atom move = 1 5.99769e-06 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6112 | 0.6112 | 0.6112 | 0.0 | 78.94 Neigh | 0.055346 | 0.055346 | 0.055346 | 0.0 | 7.15 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 3.52 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.13 Other | | 0.07922 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14515 ave 14515 max 14515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14515 Ave neighs/atom = 125.129 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764054 -390.4134 -390.4134 -88.408288 -73.860532 7.0093341 -198.37367 -390.4134 0 1764100 -390.4145 -390.4145 -8.636493 -9.4988408 -8.9190954 -7.4915428 -390.4145 0 1764200 -390.41459 -390.41459 -10.401411 -7.5909987 -10.790683 -12.822552 -390.41459 0 1764300 -390.41462 -390.41462 -0.99963716 -0.94083725 -1.1421275 -0.91594676 -390.41462 0 1764400 -390.41462 -390.41462 -0.075452887 -0.17251184 0.032585227 -0.086432053 -390.41462 0 1764500 -390.41462 -390.41462 -0.045013261 0.30107502 0.39539101 -0.83150581 -390.41462 0 1764600 -390.41462 -390.41462 0.10695066 -0.18247779 0.4473756 0.055954163 -390.41462 0 1764700 -390.41462 -390.41462 0.058019137 -0.055075525 -0.031932464 0.2610654 -390.41462 0 1764800 -390.41462 -390.41462 -0.087133428 -0.033016498 -0.1099315 -0.11845229 -390.41462 0 1764900 -390.41462 -390.41462 -0.034591738 -0.0123864 -0.031339947 -0.060048865 -390.41462 0 1765000 -390.41462 -390.41462 -0.0020491699 0.00080984529 -0.0088353683 0.0018780133 -390.41462 0 1765100 -390.41462 -390.41462 -0.00016745134 -0.00037607642 -3.7469263e-05 -8.880833e-05 -390.41462 0 1765200 -390.41462 -390.41462 -6.582189e-09 1.0674531e-07 2.8373845e-09 -1.2932926e-07 -390.41462 0 1765300 -390.41462 -390.41462 1.0221599e-08 2.1726011e-08 4.0031226e-09 4.9356647e-09 -390.41462 0 1765327 -390.41462 -390.41462 1.7977151e-09 -9.3902232e-09 -1.7062361e-09 1.6489605e-08 -390.41462 0 Loop time of 0.961564 on 1 procs for 1273 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413396945 -390.414624665 -390.414624665 Force two-norm initial, final = 0.275672 2.3963e-11 Force max component initial, final = 0.239215 1.98863e-11 Final line search alpha, max atom move = 1 1.98863e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76153 | 0.76153 | 0.76153 | 0.0 | 79.20 Neigh | 0.06388 | 0.06388 | 0.06388 | 0.0 | 6.64 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 3.57 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.03 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.13 Other | | 0.1002 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765327 -390.43615 -390.43615 -65.564875 -25.129059 25.089391 -196.65496 -390.43615 0 1765400 -390.43752 -390.43752 -6.0946686 -18.626964 -3.6790542 4.0220128 -390.43752 0 1765500 -390.43757 -390.43757 -6.1738206 -0.72011202 -28.236645 10.435295 -390.43757 0 1765600 -390.4376 -390.4376 -0.53545226 -1.7775611 0.11897494 0.05222939 -390.4376 0 1765700 -390.4376 -390.4376 -0.031018469 -0.00033294925 -0.19702289 0.10430043 -390.4376 0 1765800 -390.4376 -390.4376 -0.11406125 -0.016873726 -0.17512401 -0.15018602 -390.4376 0 1765900 -390.4376 -390.4376 0.15063466 0.16466552 0.26797224 0.019266226 -390.4376 0 1766000 -390.4376 -390.4376 -0.014124156 0.013264823 -0.014618577 -0.041018714 -390.4376 0 1766100 -390.4376 -390.4376 -0.073822248 -0.11987214 -0.061982628 -0.039611975 -390.4376 0 1766200 -390.4376 -390.4376 -0.0064207347 -0.0038213332 -0.011176033 -0.004264838 -390.4376 0 1766300 -390.4376 -390.4376 0.00081778197 -0.0007339794 -8.6964107e-06 0.0031960217 -390.4376 0 1766400 -390.4376 -390.4376 -8.323807e-06 5.1166736e-05 -2.6589959e-05 -4.9548198e-05 -390.4376 0 1766500 -390.4376 -390.4376 -5.5547404e-07 -6.7315084e-07 -5.0740189e-07 -4.8586939e-07 -390.4376 0 1766506 -390.4376 -390.4376 -1.0037668e-06 -2.2076301e-06 -7.1160385e-07 -9.2066508e-08 -390.4376 0 Loop time of 0.882917 on 1 procs for 1179 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436148266 -390.437598733 -390.437598733 Force two-norm initial, final = 0.260815 2.84046e-09 Force max component initial, final = 0.237095 2.66088e-09 Final line search alpha, max atom move = 1 2.66088e-09 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70312 | 0.70312 | 0.70312 | 0.0 | 79.64 Neigh | 0.054754 | 0.054754 | 0.054754 | 0.0 | 6.20 Comm | 0.030973 | 0.030973 | 0.030973 | 0.0 | 3.51 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.03 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.14 Other | | 0.09259 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766506 -390.46194 -390.46194 -77.668938 -3.2487325 37.874704 -267.63279 -390.46194 0 1766600 -390.46352 -390.46352 -0.69460184 -3.9481525 3.8343531 -1.9700062 -390.46352 0 1766700 -390.46358 -390.46358 1.906573 -0.79192514 3.7944249 2.7172194 -390.46358 0 1766800 -390.46358 -390.46358 0.78269272 0.93823012 0.16246825 1.2473798 -390.46358 0 1766900 -390.46358 -390.46358 -0.69017629 -0.33699508 -0.47312433 -1.2604095 -390.46358 0 1767000 -390.46358 -390.46358 0.040004606 -0.10634793 0.07929538 0.14706636 -390.46358 0 1767100 -390.46358 -390.46358 0.019983036 0.035021379 0.014485932 0.010441798 -390.46358 0 1767147 -390.46358 -390.46358 -0.0014177293 0.0048258122 -0.011705933 0.0026269327 -390.46358 0 Loop time of 0.492707 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461943087 -390.463582023 -390.463582023 Force two-norm initial, final = 0.339306 2.47818e-05 Force max component initial, final = 0.322583 1.41024e-05 Final line search alpha, max atom move = 1 1.41024e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3898 | 0.3898 | 0.3898 | 0.0 | 79.11 Neigh | 0.034057 | 0.034057 | 0.034057 | 0.0 | 6.91 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 3.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.14 Other | | 0.05081 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767147 -390.48723 -390.48723 -53.255374 32.198818 50.773324 -242.73826 -390.48723 0 1767200 -390.48812 -390.48812 -8.3365802 -9.3979519 -7.9304304 -7.6813583 -390.48812 0 1767300 -390.48819 -390.48819 9.5464936 10.402952 9.5036661 8.7328624 -390.48819 0 1767400 -390.48819 -390.48819 0.05137754 0.26106303 0.38888455 -0.49581497 -390.48819 0 1767500 -390.48819 -390.48819 0.089637949 0.062811344 0.14141574 0.064686758 -390.48819 0 1767600 -390.48819 -390.48819 0.029962683 -0.011062959 0.05185412 0.049096887 -390.48819 0 1767700 -390.48819 -390.48819 -0.0020775572 0.00053209569 0.01311465 -0.019879417 -390.48819 0 1767800 -390.48819 -390.48819 -0.0020943561 -0.0025932737 0.00082294471 -0.0045127395 -390.48819 0 1767816 -390.48819 -390.48819 -0.0018012755 -0.0096297434 -0.00020779691 0.0044337136 -390.48819 0 Loop time of 0.503443 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487234635 -390.488192969 -390.488192969 Force two-norm initial, final = 0.310274 1.295e-05 Force max component initial, final = 0.292496 1.16001e-05 Final line search alpha, max atom move = 1 1.16001e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40812 | 0.40812 | 0.40812 | 0.0 | 81.07 Neigh | 0.024859 | 0.024859 | 0.024859 | 0.0 | 4.94 Comm | 0.017421 | 0.017421 | 0.017421 | 0.0 | 3.46 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.14 Other | | 0.05222 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767816 -390.50511 -390.50511 -32.338507 49.519087 49.645334 -196.17994 -390.50511 0 1767900 -390.50548 -390.50548 4.5389305 15.774932 -5.9402143 3.7820738 -390.50548 0 1768000 -390.5055 -390.5055 0.43685159 -1.6089655 3.681237 -0.76171675 -390.5055 0 1768100 -390.50551 -390.50551 0.091916499 0.1821848 0.046757628 0.046807066 -390.50551 0 1768200 -390.50551 -390.50551 0.023460027 0.051004616 -0.026252193 0.045627657 -390.50551 0 1768300 -390.50551 -390.50551 -0.1081447 -0.13514 -0.15207748 -0.03721663 -390.50551 0 1768400 -390.50551 -390.50551 0.01548608 0.014413808 0.012249084 0.019795348 -390.50551 0 1768417 -390.50551 -390.50551 -0.019436753 -0.025994053 -0.026490446 -0.0058257597 -390.50551 0 Loop time of 0.453087 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505106346 -390.505505517 -390.505505517 Force two-norm initial, final = 0.254168 5.38743e-05 Force max component initial, final = 0.236359 3.19095e-05 Final line search alpha, max atom move = 1 3.19095e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35099 | 0.35099 | 0.35099 | 0.0 | 77.47 Neigh | 0.040349 | 0.040349 | 0.040349 | 0.0 | 8.91 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 3.58 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.13 Other | | 0.04481 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768417 -390.51049 -390.51049 -3.847662 18.427647 4.1962773 -34.16691 -390.51049 0 1768500 -390.51051 -390.51051 -0.15353905 -0.42231494 0.016518763 -0.054820983 -390.51051 0 1768600 -390.51051 -390.51051 -0.0193037 -0.11370574 -0.1316396 0.18743424 -390.51051 0 1768700 -390.51051 -390.51051 -0.042496402 -0.018198347 -0.089452294 -0.019838564 -390.51051 0 1768800 -390.51051 -390.51051 0.04606382 0.06193791 -0.0036790599 0.07993261 -390.51051 0 1768900 -390.51051 -390.51051 -0.0060911726 -0.012268122 0.0048569375 -0.010862334 -390.51051 0 1769000 -390.51051 -390.51051 -0.0021735552 -0.0048462881 0.00038088044 -0.002055258 -390.51051 0 1769100 -390.51051 -390.51051 -0.0019375694 -0.00080048166 -0.0040921774 -0.00092004907 -390.51051 0 1769200 -390.51051 -390.51051 4.6959948e-07 -7.6024538e-06 1.3586146e-05 -4.574894e-06 -390.51051 0 1769265 -390.51051 -390.51051 -6.0059045e-07 8.0044131e-06 -2.3926444e-05 1.412026e-05 -390.51051 0 Loop time of 0.599588 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51049051 -390.510509976 -390.510509976 Force two-norm initial, final = 0.0489152 3.57601e-08 Force max component initial, final = 0.0411609 2.88234e-08 Final line search alpha, max atom move = 1 2.88234e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5084 | 0.5084 | 0.5084 | 0.0 | 84.79 Neigh | 0.0059845 | 0.0059845 | 0.0059845 | 0.0 | 1.00 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 3.27 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.15 Other | | 0.06459 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769265 -390.5002 -390.5002 57.379876 17.906359 10.226705 144.00656 -390.5002 0 1769300 -390.50068 -390.50068 -10.622672 -8.2795491 -8.177197 -15.411271 -390.50068 0 1769400 -390.50071 -390.50071 0.73129601 0.41172107 1.1802873 0.60187964 -390.50071 0 1769500 -390.50071 -390.50071 0.18924785 0.447221 0.12598312 -0.0054605839 -390.50071 0 1769600 -390.50071 -390.50071 0.051177443 0.037588365 0.036721424 0.079222541 -390.50071 0 1769700 -390.50071 -390.50071 0.12139141 0.13122786 0.11458262 0.11836374 -390.50071 0 1769800 -390.50071 -390.50071 0.013577715 0.012654497 0.016493572 0.011585076 -390.50071 0 1769900 -390.50071 -390.50071 0.0031386812 0.0032274777 0.0044086724 0.0017798935 -390.50071 0 1770000 -390.50071 -390.50071 0.0039922659 0.0026384655 0.005115784 0.0042225483 -390.50071 0 1770047 -390.50071 -390.50071 -0.0019355901 -0.0024417209 -0.0012218805 -0.0021431688 -390.50071 0 Loop time of 0.574393 on 1 procs for 782 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500200031 -390.500710732 -390.500710732 Force two-norm initial, final = 0.187837 4.1989e-06 Force max component initial, final = 0.173482 2.94198e-06 Final line search alpha, max atom move = 1 2.94198e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46084 | 0.46084 | 0.46084 | 0.0 | 80.23 Neigh | 0.034035 | 0.034035 | 0.034035 | 0.0 | 5.93 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 3.45 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.14 Other | | 0.05878 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 87 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770047 -390.47695 -390.47695 109.69503 30.540837 21.553715 276.99055 -390.47695 0 1770100 -390.4786 -390.4786 -23.643515 -17.121428 -20.460599 -33.348519 -390.4786 0 1770200 -390.47868 -390.47868 48.698041 45.862464 53.295391 46.936267 -390.47868 0 1770300 -390.4787 -390.4787 -0.57389754 -0.20465018 -0.12157302 -1.3954694 -390.4787 0 1770400 -390.4787 -390.4787 -0.40400696 -0.11785231 -1.2497745 0.15560595 -390.4787 0 1770500 -390.4787 -390.4787 -0.0025206022 -0.016871352 0.028668349 -0.019358804 -390.4787 0 1770600 -390.4787 -390.4787 -0.042577457 -0.018803511 -0.089964094 -0.018964764 -390.4787 0 1770700 -390.4787 -390.4787 -0.0046138668 -0.010879829 -0.011125516 0.0081637448 -390.4787 0 1770800 -390.4787 -390.4787 0.056123257 0.13965172 0.10871997 -0.080001928 -390.4787 0 1770900 -390.4787 -390.4787 0.0018191009 0.0022506681 0.0010306449 0.0021759896 -390.4787 0 1770906 -390.4787 -390.4787 0.0012044941 -0.0021755696 0.00051591165 0.0052731401 -390.4787 0 Loop time of 0.639027 on 1 procs for 859 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476948084 -390.478701513 -390.478701513 Force two-norm initial, final = 0.358432 6.97686e-06 Force max component initial, final = 0.33372 6.35188e-06 Final line search alpha, max atom move = 1 6.35188e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51271 | 0.51271 | 0.51271 | 0.0 | 80.23 Neigh | 0.038038 | 0.038038 | 0.038038 | 0.0 | 5.95 Comm | 0.02214 | 0.02214 | 0.02214 | 0.0 | 3.46 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.13 Other | | 0.06509 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770906 -390.4467 -390.4467 128.92021 34.758901 25.299395 326.70232 -390.4467 0 1771000 -390.44919 -390.44919 -15.995196 -9.4559467 -15.464842 -23.064799 -390.44919 0 1771100 -390.44925 -390.44925 1.9533802 -2.1248528 2.9342771 5.0507162 -390.44925 0 1771200 -390.44925 -390.44925 0.049713955 -0.086393724 0.10842913 0.12710646 -390.44925 0 1771300 -390.44926 -390.44926 0.013800322 0.011297998 0.067629913 -0.037526946 -390.44926 0 1771400 -390.44926 -390.44926 -0.47546729 -0.1991117 -0.43129109 -0.79599907 -390.44926 0 1771500 -390.44926 -390.44926 0.0013556253 0.0031158394 -0.0058106199 0.0067616564 -390.44926 0 1771600 -390.44926 -390.44926 -0.003058037 -0.0023287811 0.00045189524 -0.0072972251 -390.44926 0 1771700 -390.44926 -390.44926 0.0011753058 0.00073073689 0.0010748531 0.0017203273 -390.44926 0 1771738 -390.44926 -390.44926 0.0006192154 0.00046555859 0.0015447827 -0.00015269505 -390.44926 0 Loop time of 0.627915 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446698845 -390.449255248 -390.449255248 Force two-norm initial, final = 0.424729 2.03472e-06 Force max component initial, final = 0.393702 1.86221e-06 Final line search alpha, max atom move = 1 1.86221e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48075 | 0.48075 | 0.48075 | 0.0 | 76.56 Neigh | 0.061557 | 0.061557 | 0.061557 | 0.0 | 9.80 Comm | 0.02279 | 0.02279 | 0.02279 | 0.0 | 3.63 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.13 Other | | 0.06186 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 173 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771738 -390.41398 -390.41398 162.69268 59.809874 38.93107 389.3371 -390.41398 0 1771800 -390.41711 -390.41711 9.7435573 -20.684457 7.9542936 41.960835 -390.41711 0 1771900 -390.41725 -390.41725 5.3210493 -2.9326361 8.1535151 10.742269 -390.41725 0 1772000 -390.41728 -390.41728 -1.0977462 -1.9312016 -0.97371692 -0.38832002 -390.41728 0 1772100 -390.41728 -390.41728 -0.50269564 -0.5135709 -0.69463824 -0.29987779 -390.41728 0 1772200 -390.41728 -390.41728 -0.10537837 0.12273924 -0.13519896 -0.3036754 -390.41728 0 1772300 -390.41728 -390.41728 -0.027910453 -1.7441215 0.036188893 1.6242012 -390.41728 0 1772400 -390.41728 -390.41728 0.032336087 0.0020495972 0.084304769 0.010653895 -390.41728 0 1772500 -390.41728 -390.41728 -0.04916326 -0.043604933 -0.0091830041 -0.094701843 -390.41728 0 1772600 -390.41728 -390.41728 0.0055900987 -0.1401051 0.10850103 0.048374364 -390.41728 0 1772700 -390.41728 -390.41728 0.0064568074 0.0087800937 0.0083294364 0.0022608922 -390.41728 0 1772743 -390.41728 -390.41728 -0.0044586658 -0.0050591775 -0.012111248 0.003794428 -390.41728 0 Loop time of 0.769866 on 1 procs for 1005 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413979065 -390.41728213 -390.41728213 Force two-norm initial, final = 0.506229 1.66889e-05 Force max component initial, final = 0.469304 1.46056e-05 Final line search alpha, max atom move = 1 1.46056e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58194 | 0.58194 | 0.58194 | 0.0 | 75.59 Neigh | 0.082555 | 0.082555 | 0.082555 | 0.0 | 10.72 Comm | 0.029166 | 0.029166 | 0.029166 | 0.0 | 3.79 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.14 Other | | 0.07498 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 224 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772743 -390.38353 -390.38353 163.6782 65.947827 21.671935 403.41483 -390.38353 0 1772800 -390.38659 -390.38659 -29.001653 -126.57069 5.9467752 33.618953 -390.38659 0 1772900 -390.38681 -390.38681 -1.4593739 -1.1733326 -1.7202838 -1.4845051 -390.38681 0 1773000 -390.38684 -390.38684 0.20142225 0.64592758 0.091260579 -0.13292142 -390.38684 0 1773100 -390.38684 -390.38684 0.084312342 0.19443339 0.15717813 -0.09867449 -390.38684 0 1773200 -390.38684 -390.38684 0.53190603 0.49898982 0.69239828 0.40432998 -390.38684 0 1773300 -390.38684 -390.38684 0.0099583115 0.021998088 0.0068898023 0.00098704367 -390.38684 0 1773400 -390.38684 -390.38684 0.019111449 0.033777186 0.014991786 0.0085653759 -390.38684 0 1773500 -390.38684 -390.38684 0.00026865845 0.00037343292 0.00029579291 0.00013674952 -390.38684 0 1773600 -390.38684 -390.38684 3.9301517e-06 4.6897365e-05 -2.0662986e-05 -1.4443923e-05 -390.38684 0 1773700 -390.38684 -390.38684 -1.7574239e-07 1.858414e-07 -4.5503994e-08 -6.6756457e-07 -390.38684 0 1773800 -390.38684 -390.38684 5.7886848e-09 3.1098058e-09 7.4313962e-09 6.8248525e-09 -390.38684 0 1773812 -390.38684 -390.38684 -9.6960697e-08 -3.5293719e-08 -4.8019495e-07 2.2460658e-07 -390.38684 0 Loop time of 0.779175 on 1 procs for 1069 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38352726 -390.386840056 -390.386840056 Force two-norm initial, final = 0.520935 6.52338e-10 Force max component initial, final = 0.486447 5.79338e-10 Final line search alpha, max atom move = 1 5.79338e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61505 | 0.61505 | 0.61505 | 0.0 | 78.94 Neigh | 0.055861 | 0.055861 | 0.055861 | 0.0 | 7.17 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 3.54 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.14 Other | | 0.07943 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773812 -390.35896 -390.35896 156.38526 83.641107 -10.258067 395.77274 -390.35896 0 1773900 -390.36172 -390.36172 -16.711598 -23.79481 -13.742305 -12.597681 -390.36172 0 1774000 -390.36191 -390.36191 -8.0080548 -16.119625 -4.4431167 -3.4614231 -390.36191 0 1774100 -390.36195 -390.36195 -1.698309 -2.9971323 -1.8260257 -0.27176891 -390.36195 0 1774200 -390.36195 -390.36195 -0.032364312 -0.012249424 -0.064716961 -0.020126549 -390.36195 0 1774300 -390.36195 -390.36195 0.020093352 -0.60413699 -0.27461322 0.93903027 -390.36195 0 1774400 -390.36195 -390.36195 0.410509 0.39236146 0.62744976 0.21171578 -390.36195 0 1774500 -390.36195 -390.36195 -0.13673877 -0.17084972 -0.16445661 -0.074909995 -390.36195 0 1774600 -390.36195 -390.36195 -0.37041732 -0.66379922 -0.38617339 -0.061279369 -390.36195 0 1774700 -390.36195 -390.36195 0.9173324 0.57264579 0.82442558 1.3549258 -390.36195 0 1774800 -390.36195 -390.36195 -0.024117469 -0.015821407 -0.02353083 -0.03300017 -390.36195 0 1774900 -390.36195 -390.36195 -0.034646919 -0.17368759 -0.072809737 0.14255656 -390.36195 0 1775000 -390.36195 -390.36195 0.00046802914 -0.00086797372 -0.00040484915 0.0026769103 -390.36195 0 1775100 -390.36195 -390.36195 7.6008292e-05 -3.6745702e-05 7.6531887e-05 0.00018823869 -390.36195 0 1775200 -390.36195 -390.36195 3.8210929e-05 3.1409926e-05 8.1716236e-06 7.5051238e-05 -390.36195 0 1775300 -390.36195 -390.36195 -2.2782588e-07 -5.8027904e-09 -1.4656601e-07 -5.3110884e-07 -390.36195 0 1775354 -390.36195 -390.36195 -3.4631655e-09 1.8312411e-11 -1.0734388e-09 -9.3343702e-09 -390.36195 0 Loop time of 1.19294 on 1 procs for 1542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358959159 -390.361953377 -390.361953377 Force two-norm initial, final = 0.51115 1.63264e-11 Force max component initial, final = 0.477419 1.12575e-11 Final line search alpha, max atom move = 1 1.12575e-11 Iterations, force evaluations = 1542 3084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9384 | 0.9384 | 0.9384 | 0.0 | 78.66 Neigh | 0.088485 | 0.088485 | 0.088485 | 0.0 | 7.42 Comm | 0.042386 | 0.042386 | 0.042386 | 0.0 | 3.55 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.03 Modify | 0.0016315 | 0.0016315 | 0.0016315 | 0.0 | 0.14 Other | | 0.1217 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 240 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775354 -390.34219 -390.34219 139.70495 76.572129 -11.08852 353.63124 -390.34219 0 1775400 -390.34396 -390.34396 -65.525111 -134.81163 -32.233874 -29.529828 -390.34396 0 1775500 -390.34419 -390.34419 -14.694364 -3.86238 -17.314858 -22.905853 -390.34419 0 1775600 -390.3442 -390.3442 3.7802005 9.1110994 2.5789784 -0.34947642 -390.3442 0 1775700 -390.34421 -390.34421 -0.80377924 -0.7974728 -1.595098 -0.018766937 -390.34421 0 1775800 -390.34421 -390.34421 -0.26737456 -0.299754 -0.25179146 -0.25057823 -390.34421 0 1775900 -390.34421 -390.34421 -0.31784793 -1.0682756 -0.038211788 0.15294362 -390.34421 0 1776000 -390.34421 -390.34421 0.38559428 0.1360712 0.76069939 0.26001224 -390.34421 0 1776100 -390.34421 -390.34421 -0.10710613 -0.31331964 0.18433774 -0.19233648 -390.34421 0 1776200 -390.34421 -390.34421 -0.077705716 -0.20074414 0.32177885 -0.35415186 -390.34421 0 1776300 -390.34421 -390.34421 0.0013453651 -0.0060792228 0.002610252 0.0075050663 -390.34421 0 1776369 -390.34421 -390.34421 0.0055560872 0.015377591 0.0045198254 -0.0032291548 -390.34421 0 Loop time of 0.765784 on 1 procs for 1015 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342192191 -390.344210541 -390.344210541 Force two-norm initial, final = 0.456191 2.41388e-05 Force max component initial, final = 0.426747 1.85618e-05 Final line search alpha, max atom move = 1 1.85618e-05 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59115 | 0.59115 | 0.59115 | 0.0 | 77.20 Neigh | 0.069656 | 0.069656 | 0.069656 | 0.0 | 9.10 Comm | 0.02782 | 0.02782 | 0.02782 | 0.0 | 3.63 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.13 Other | | 0.07598 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 194 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776369 -390.32848 -390.32848 66.512253 25.547916 -43.096942 217.08578 -390.32848 0 1776400 -390.32942 -390.32942 -14.827592 42.69984 -29.029856 -58.15276 -390.32942 0 1776500 -390.32946 -390.32946 -3.6353714 0.26452587 -5.9797353 -5.1909048 -390.32946 0 1776600 -390.32947 -390.32947 1.2786858 7.8257488 -0.87486612 -3.1148252 -390.32947 0 1776700 -390.32948 -390.32948 1.6624327 1.8812509 1.7563219 1.3497252 -390.32948 0 1776800 -390.32948 -390.32948 0.13389129 0.032694779 0.32893353 0.040045568 -390.32948 0 1776900 -390.32948 -390.32948 0.076087463 0.14331082 0.011616335 0.073335234 -390.32948 0 1777000 -390.32948 -390.32948 -0.40943557 -0.47121821 -0.21972498 -0.53736352 -390.32948 0 1777100 -390.32948 -390.32948 0.0199067 -0.095053567 0.069566699 0.085206969 -390.32948 0 1777200 -390.32948 -390.32948 0.024021625 0.02340826 0.043939242 0.004717372 -390.32948 0 1777300 -390.32948 -390.32948 -0.0049398254 -0.012691701 0.0021078548 -0.0042356301 -390.32948 0 1777400 -390.32948 -390.32948 0.0017016677 -0.013920638 0.0031585573 0.015867084 -390.32948 0 1777500 -390.32948 -390.32948 -0.001655174 -0.0024730673 -0.0023853031 -0.00010715155 -390.32948 0 1777563 -390.32948 -390.32948 0.00037622598 0.00040125427 0.0052090971 -0.0044816734 -390.32948 0 Loop time of 0.877964 on 1 procs for 1194 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32848422 -390.329480855 -390.329480855 Force two-norm initial, final = 0.287001 8.78957e-06 Force max component initial, final = 0.262046 6.2895e-06 Final line search alpha, max atom move = 1 6.2895e-06 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6906 | 0.6906 | 0.6906 | 0.0 | 78.66 Neigh | 0.067148 | 0.067148 | 0.067148 | 0.0 | 7.65 Comm | 0.031162 | 0.031162 | 0.031162 | 0.0 | 3.55 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.03 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.14 Other | | 0.08761 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 178 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777563 -390.31693 -390.31693 71.320664 60.096735 -36.159111 190.02437 -390.31693 0 1777600 -390.31757 -390.31757 9.8422268 -39.243278 12.870095 55.899864 -390.31757 0 1777700 -390.31764 -390.31764 -3.7769219 -4.0986529 -4.105828 -3.1262848 -390.31764 0 1777800 -390.31765 -390.31765 -6.0917694 10.767719 -15.929643 -13.113385 -390.31765 0 1777900 -390.31765 -390.31765 1.2640424 -0.27994923 2.3274772 1.7445993 -390.31765 0 1778000 -390.31765 -390.31765 -1.0271641 -1.3371225 -1.8768961 0.13252624 -390.31765 0 1778100 -390.31765 -390.31765 0.71088646 1.0417045 1.2997988 -0.20884392 -390.31765 0 1778200 -390.31765 -390.31765 0.52973409 0.5760765 0.82312411 0.19000165 -390.31765 0 1778300 -390.31765 -390.31765 -0.031957883 0.0092968265 -0.059743507 -0.045426969 -390.31765 0 1778400 -390.31765 -390.31765 0.015930673 0.011554825 0.025498723 0.010738472 -390.31765 0 1778408 -390.31765 -390.31765 0.018004467 0.026223718 0.01120117 0.016588513 -390.31765 0 Loop time of 0.597938 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316925123 -390.317649711 -390.317649711 Force two-norm initial, final = 0.258958 5.70909e-05 Force max component initial, final = 0.229413 3.16625e-05 Final line search alpha, max atom move = 1 3.16625e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48122 | 0.48122 | 0.48122 | 0.0 | 80.48 Neigh | 0.033933 | 0.033933 | 0.033933 | 0.0 | 5.68 Comm | 0.020555 | 0.020555 | 0.020555 | 0.0 | 3.44 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.14 Other | | 0.06123 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778408 -390.30877 -390.30877 76.185833 99.01335 -27.68424 157.22839 -390.30877 0 1778500 -390.30924 -390.30924 -2.2790179 0.52284354 -7.0139938 -0.34590338 -390.30924 0 1778600 -390.30924 -390.30924 -2.7707385 -0.84660911 -6.3397988 -1.1258076 -390.30924 0 1778700 -390.30925 -390.30925 1.4324796 10.124297 -11.834111 6.0072531 -390.30925 0 1778800 -390.30925 -390.30925 1.0544922 1.962943 -0.12963653 1.3301701 -390.30925 0 1778900 -390.30925 -390.30925 0.31298886 0.79875157 0.0050488326 0.13516618 -390.30925 0 1779000 -390.30925 -390.30925 0.0090163364 0.022003034 0.050231416 -0.045185442 -390.30925 0 1779100 -390.30925 -390.30925 -0.052356435 -0.07500262 -0.087643185 0.005576501 -390.30925 0 1779121 -390.30925 -390.30925 -0.02040519 0.0062794248 -0.038059715 -0.029435279 -390.30925 0 Loop time of 0.515744 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308769997 -390.309253678 -390.309253678 Force two-norm initial, final = 0.237023 5.94696e-05 Force max component initial, final = 0.189846 4.5965e-05 Final line search alpha, max atom move = 1 4.5965e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42252 | 0.42252 | 0.42252 | 0.0 | 81.93 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 4.04 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 3.42 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.14 Other | | 0.05391 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779121 -390.30468 -390.30468 84.667666 149.42892 -19.596658 124.17073 -390.30468 0 1779200 -390.30494 -390.30494 20.513447 24.667769 14.185826 22.686746 -390.30494 0 1779300 -390.30496 -390.30496 1.4833506 5.2271987 -5.6135301 4.8363832 -390.30496 0 1779400 -390.30496 -390.30496 -2.7832811 -2.4106938 -3.9825014 -1.9566481 -390.30496 0 1779500 -390.30496 -390.30496 -2.2980889 -1.5847582 -2.6418035 -2.6677051 -390.30496 0 1779600 -390.30496 -390.30496 0.49904569 0.27363458 1.1054476 0.11805488 -390.30496 0 1779700 -390.30496 -390.30496 -0.89786909 -0.81805827 -1.2073165 -0.66823246 -390.30496 0 1779800 -390.30496 -390.30496 0.051149113 -0.0041222294 0.077780836 0.079788733 -390.30496 0 1779900 -390.30496 -390.30496 0.043194271 0.11657702 0.046155567 -0.033149772 -390.30496 0 1780000 -390.30496 -390.30496 -0.0039413449 0.0057169839 -0.0077226708 -0.0098183479 -390.30496 0 1780100 -390.30496 -390.30496 -0.064842482 -0.073731453 -0.095170256 -0.025625736 -390.30496 0 1780200 -390.30496 -390.30496 0.010195395 0.039940653 0.0098792267 -0.019233694 -390.30496 0 1780300 -390.30496 -390.30496 0.0010260211 -0.00086438081 0.00036285205 0.003579592 -390.30496 0 1780400 -390.30496 -390.30496 4.2166275e-05 3.3899347e-05 3.5079884e-05 5.7519595e-05 -390.30496 0 1780500 -390.30496 -390.30496 3.3748377e-05 7.5386292e-05 6.1857326e-05 -3.5998488e-05 -390.30496 0 1780600 -390.30496 -390.30496 -5.82199e-07 -1.5841134e-06 1.8319698e-06 -1.9944534e-06 -390.30496 0 1780700 -390.30496 -390.30496 -3.8627594e-08 -5.8599258e-08 -6.9663991e-08 1.2380466e-08 -390.30496 0 1780759 -390.30496 -390.30496 -1.8963704e-09 3.3830904e-09 1.562886e-09 -1.0635088e-08 -390.30496 0 Loop time of 1.22487 on 1 procs for 1638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304680407 -390.3049646 -390.3049646 Force two-norm initial, final = 0.241513 1.39368e-11 Force max component initial, final = 0.180451 1.28436e-11 Final line search alpha, max atom move = 1 1.28436e-11 Iterations, force evaluations = 1638 3275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 82.03 Neigh | 0.044337 | 0.044337 | 0.044337 | 0.0 | 3.62 Comm | 0.041645 | 0.041645 | 0.041645 | 0.0 | 3.40 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.03 Modify | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 0.15 Other | | 0.132 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780759 -390.3043 -390.3043 34.147843 63.821264 -15.446542 54.068807 -390.3043 0 1780800 -390.30436 -390.30436 6.3456232 6.6874523 13.62851 -1.2790928 -390.30436 0 1780900 -390.30436 -390.30436 2.2082862 3.5354861 -0.598606 3.6879783 -390.30436 0 1781000 -390.30436 -390.30436 1.4799902 1.1510018 2.3694442 0.91952444 -390.30436 0 1781100 -390.30436 -390.30436 0.3471571 0.13335493 0.8320066 0.076109766 -390.30436 0 1781200 -390.30436 -390.30436 0.031541143 0.014311697 0.068920734 0.011390999 -390.30436 0 1781300 -390.30436 -390.30436 -0.018217618 -0.030136965 -0.019854526 -0.0046613627 -390.30436 0 1781400 -390.30436 -390.30436 -0.032300485 -0.030191381 -0.031458367 -0.035251707 -390.30436 0 1781500 -390.30436 -390.30436 1.1273845e-05 3.1796711e-05 -0.00017270559 0.00017473042 -390.30436 0 1781600 -390.30436 -390.30436 -0.00018312054 -0.0007869399 0.00017126883 6.6309434e-05 -390.30436 0 1781700 -390.30436 -390.30436 1.749708e-06 -3.0673133e-05 -2.7377595e-05 6.3299852e-05 -390.30436 0 1781800 -390.30436 -390.30436 -4.120182e-05 1.3450343e-05 -4.4836503e-05 -9.2219301e-05 -390.30436 0 1781900 -390.30436 -390.30436 2.0479872e-08 6.5092528e-08 -1.0645596e-07 1.0280305e-07 -390.30436 0 1781943 -390.30436 -390.30436 -5.354668e-08 -6.6795601e-08 -4.9648427e-08 -4.4196013e-08 -390.30436 0 Loop time of 0.839552 on 1 procs for 1184 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304301018 -390.304362185 -390.304362185 Force two-norm initial, final = 0.105471 1.18812e-10 Force max component initial, final = 0.0770806 8.0673e-11 Final line search alpha, max atom move = 1 8.0673e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69912 | 0.69912 | 0.69912 | 0.0 | 83.27 Neigh | 0.019076 | 0.019076 | 0.019076 | 0.0 | 2.27 Comm | 0.027893 | 0.027893 | 0.027893 | 0.0 | 3.32 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.16 Other | | 0.0919 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781943 -390.30393 -390.30393 -2.0979815 8.0455372 -9.8309216 -4.5085602 -390.30393 0 1782000 -390.30393 -390.30393 -0.22319724 -0.14926519 -0.29815808 -0.22216843 -390.30393 0 1782100 -390.30393 -390.30393 -0.0071271359 -0.0093124028 -0.004297328 -0.007771677 -390.30393 0 1782200 -390.30393 -390.30393 -0.0041209978 -0.0050402515 -0.005289129 -0.0020336131 -390.30393 0 1782300 -390.30393 -390.30393 0.0018325025 0.0019573101 0.0020805637 0.0014596337 -390.30393 0 1782400 -390.30393 -390.30393 3.7279415e-06 5.7666004e-06 -3.9361056e-06 9.3533296e-06 -390.30393 0 1782500 -390.30393 -390.30393 1.0353291e-06 1.5685662e-06 4.6685378e-07 1.0705674e-06 -390.30393 0 1782600 -390.30393 -390.30393 5.3987387e-07 2.4083942e-08 1.2613711e-06 3.3416661e-07 -390.30393 0 1782633 -390.30393 -390.30393 -1.2689654e-08 -2.9072141e-08 3.7766368e-08 -4.6763188e-08 -390.30393 0 Loop time of 0.45803 on 1 procs for 690 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303926339 -390.303926537 -390.303926537 Force two-norm initial, final = 0.0162942 8.42247e-11 Force max component initial, final = 0.011874 5.6482e-11 Final line search alpha, max atom move = 1 5.6482e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39176 | 0.39176 | 0.39176 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 3.27 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.15 Other | | 0.05049 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782633 -390.30367 -390.30367 -38.152264 -50.026171 -4.5230353 -59.907587 -390.30367 0 1782700 -390.30372 -390.30372 -18.011574 -8.2499481 -39.482043 -6.3027322 -390.30372 0 1782800 -390.30374 -390.30374 1.4456057 0.47024194 3.7089833 0.15759171 -390.30374 0 1782900 -390.30374 -390.30374 2.6010206 2.4212447 3.3442483 2.0375689 -390.30374 0 1783000 -390.30374 -390.30374 1.8280322 -0.11238451 3.9875074 1.6089738 -390.30374 0 1783100 -390.30374 -390.30374 -0.011686765 -0.042045954 0.0015299976 0.0054556625 -390.30374 0 1783200 -390.30374 -390.30374 0.043518054 0.077511657 0.11011468 -0.057072172 -390.30374 0 1783202 -390.30374 -390.30374 0.0022817503 -0.0033028434 -0.0050775071 0.015225602 -390.30374 0 Loop time of 0.424243 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303667011 -390.303738861 -390.303738861 Force two-norm initial, final = 0.0974015 2.66786e-05 Force max component initial, final = 0.0723578 1.83895e-05 Final line search alpha, max atom move = 1 1.83895e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33348 | 0.33348 | 0.33348 | 0.0 | 78.61 Neigh | 0.030981 | 0.030981 | 0.030981 | 0.0 | 7.30 Comm | 0.015343 | 0.015343 | 0.015343 | 0.0 | 3.62 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.13 Other | | 0.04376 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783202 -390.3071 -390.3071 -88.005386 -133.02917 -2.0657137 -128.92127 -390.3071 0 1783300 -390.30739 -390.30739 -12.739672 -11.072839 -18.449722 -8.6964543 -390.30739 0 1783400 -390.3074 -390.3074 -2.4615188 -1.5733276 -4.5087294 -1.3024994 -390.3074 0 1783500 -390.3074 -390.3074 -0.25466783 -0.31261237 -0.20672627 -0.24466485 -390.3074 0 1783600 -390.3074 -390.3074 2.8305219 2.6065138 3.6953731 2.1896787 -390.3074 0 1783700 -390.3074 -390.3074 -0.049724657 0.97205654 -0.75397061 -0.3672599 -390.3074 0 1783800 -390.3074 -390.3074 0.1422694 0.1417554 0.13361955 0.15143324 -390.3074 0 1783900 -390.3074 -390.3074 0.028185939 0.018805318 0.030228365 0.035524133 -390.3074 0 1784000 -390.3074 -390.3074 -0.070861459 -0.085186411 -0.070142956 -0.057255009 -390.3074 0 1784087 -390.3074 -390.3074 0.013279649 0.0093806517 0.018200721 0.012257576 -390.3074 0 Loop time of 0.613067 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307097498 -390.307403976 -390.307403976 Force two-norm initial, final = 0.22967 3.2278e-05 Force max component initial, final = 0.160666 2.19777e-05 Final line search alpha, max atom move = 1 2.19777e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51469 | 0.51469 | 0.51469 | 0.0 | 83.95 Neigh | 0.010232 | 0.010232 | 0.010232 | 0.0 | 1.67 Comm | 0.020264 | 0.020264 | 0.020264 | 0.0 | 3.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.15 Other | | 0.06679 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784087 -390.3148 -390.3148 -79.83078 -82.985837 7.2114674 -163.71797 -390.3148 0 1784100 -390.31511 -390.31511 154.67346 154.21714 125.37793 184.42532 -390.31511 0 1784200 -390.31527 -390.31527 19.43171 18.849655 24.982429 14.463047 -390.31527 0 1784300 -390.31529 -390.31529 3.5535686 2.3309329 6.2565393 2.0732337 -390.31529 0 1784400 -390.31529 -390.31529 -1.0664325 -0.90369811 -1.5530245 -0.74257492 -390.31529 0 1784500 -390.31529 -390.31529 0.10698495 0.0059652844 0.14304564 0.17194392 -390.31529 0 1784600 -390.31529 -390.31529 -0.0061813712 -0.0081684068 -0.0081122381 -0.0022634688 -390.31529 0 1784700 -390.31529 -390.31529 -0.025074934 -0.066603701 -0.0024817197 -0.0061393804 -390.31529 0 1784800 -390.31529 -390.31529 -0.046305794 0.052368868 -0.082772458 -0.10851379 -390.31529 0 1784825 -390.31529 -390.31529 -0.023355721 -0.024170685 -0.020032911 -0.025863567 -390.31529 0 Loop time of 0.52241 on 1 procs for 738 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.31480246 -390.315290189 -390.315290189 Force two-norm initial, final = 0.232373 5.51015e-05 Force max component initial, final = 0.197704 3.12329e-05 Final line search alpha, max atom move = 1 3.12329e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43852 | 0.43852 | 0.43852 | 0.0 | 83.94 Neigh | 0.0079582 | 0.0079582 | 0.0079582 | 0.0 | 1.52 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 3.31 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.14 Other | | 0.05774 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784825 -390.32609 -390.32609 -65.459374 -41.471487 15.696001 -170.60264 -390.32609 0 1784900 -390.32675 -390.32675 4.5571001 33.82258 -21.831643 1.680364 -390.32675 0 1785000 -390.32676 -390.32676 1.4305146 5.7374769 -2.8413735 1.3954404 -390.32676 0 1785100 -390.32678 -390.32678 1.2827967 5.7052065 -3.0318488 1.1750324 -390.32678 0 1785200 -390.32678 -390.32678 -2.5678658 0.11853899 -5.8091745 -2.0129618 -390.32678 0 1785300 -390.32678 -390.32678 4.0625948 6.8820028 1.9306698 3.3751117 -390.32678 0 1785400 -390.32678 -390.32678 -0.0095337372 0.084084566 -0.040226643 -0.072459135 -390.32678 0 1785500 -390.32678 -390.32678 0.0029619538 0.023495891 -0.012302467 -0.0023075625 -390.32678 0 1785600 -390.32678 -390.32678 -0.027141883 -0.05604032 0.011108053 -0.036493382 -390.32678 0 1785700 -390.32678 -390.32678 -0.00452192 0.023749509 -0.010153627 -0.027161642 -390.32678 0 1785791 -390.32678 -390.32678 -0.0064618569 -0.0037683161 -0.01184502 -0.0037722343 -390.32678 0 Loop time of 0.6868 on 1 procs for 966 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.326085953 -390.326780393 -390.326780393 Force two-norm initial, final = 0.226724 1.98096e-05 Force max component initial, final = 0.20599 1.42989e-05 Final line search alpha, max atom move = 1 1.42989e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57683 | 0.57683 | 0.57683 | 0.0 | 83.99 Neigh | 0.010838 | 0.010838 | 0.010838 | 0.0 | 1.58 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 3.32 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.15 Other | | 0.07515 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785791 -390.34052 -390.34052 -55.489273 -7.8129339 24.160724 -182.81561 -390.34052 0 1785800 -390.34075 -390.34075 52.262381 71.954614 77.198467 7.634062 -390.34075 0 1785900 -390.34137 -390.34137 13.990492 23.345217 0.98828785 17.637972 -390.34137 0 1786000 -390.34138 -390.34138 1.3112477 0.79609037 1.583455 1.5541977 -390.34138 0 1786100 -390.34138 -390.34138 1.3958483 3.0898666 0.29788831 0.79979011 -390.34138 0 1786200 -390.34138 -390.34138 -0.55560263 1.1239225 -1.5300451 -1.2606852 -390.34138 0 1786300 -390.34138 -390.34138 1.2737466 1.7421036 1.5127834 0.56635277 -390.34138 0 1786400 -390.34138 -390.34138 0.6425739 0.9342915 0.65910167 0.33432854 -390.34138 0 1786500 -390.34138 -390.34138 -0.03001736 0.0049785659 -0.031454264 -0.063576381 -390.34138 0 1786534 -390.34138 -390.34138 0.0021888474 0.0019482851 0.0034007981 0.001217459 -390.34138 0 Loop time of 0.502082 on 1 procs for 743 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340516889 -390.341381674 -390.341381674 Force two-norm initial, final = 0.239916 1.6676e-05 Force max component initial, final = 0.220702 4.10472e-06 Final line search alpha, max atom move = 1 4.10472e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41489 | 0.41489 | 0.41489 | 0.0 | 82.63 Neigh | 0.016438 | 0.016438 | 0.016438 | 0.0 | 3.27 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 3.45 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.14 Other | | 0.05258 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786534 -390.35783 -390.35783 -74.719526 -33.761806 20.588119 -210.98489 -390.35783 0 1786600 -390.35917 -390.35917 8.8711247 5.6436068 11.109419 9.8603487 -390.35917 0 1786700 -390.35921 -390.35921 1.6170768 2.8367441 1.1726243 0.84186198 -390.35921 0 1786800 -390.35922 -390.35922 1.0943489 2.0411248 2.2296696 -0.98774774 -390.35922 0 1786900 -390.35922 -390.35922 1.4930238 1.1193136 1.4830812 1.8766767 -390.35922 0 1787000 -390.35922 -390.35922 0.60210355 -0.096334348 0.84364679 1.0589982 -390.35922 0 1787100 -390.35922 -390.35922 -0.032441787 -0.087269917 0.038763368 -0.048818812 -390.35922 0 1787163 -390.35922 -390.35922 0.018929322 0.022675384 0.011886993 0.022225588 -390.35922 0 Loop time of 0.489506 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357832952 -390.359216179 -390.359216179 Force two-norm initial, final = 0.279645 4.71325e-05 Force max component initial, final = 0.254672 2.73647e-05 Final line search alpha, max atom move = 1 2.73647e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37662 | 0.37662 | 0.37662 | 0.0 | 76.94 Neigh | 0.044205 | 0.044205 | 0.044205 | 0.0 | 9.03 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 3.68 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.13 Other | | 0.04993 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787163 -390.3812 -390.3812 -103.73614 -67.05716 -3.042665 -241.1086 -390.3812 0 1787200 -390.38286 -390.38286 15.370362 -3.8941127 15.367013 34.638185 -390.38286 0 1787300 -390.38293 -390.38293 -0.96749353 -0.79965205 -1.9598943 -0.1429343 -390.38293 0 1787400 -390.38294 -390.38294 3.2093999 2.3945658 3.5060744 3.7275595 -390.38294 0 1787500 -390.38295 -390.38295 0.12916385 0.21830624 0.16247393 0.0067113804 -390.38295 0 1787600 -390.38295 -390.38295 -0.42936141 -1.0478943 -1.0055944 0.76540442 -390.38295 0 1787700 -390.38295 -390.38295 -0.02757997 -0.01427106 -0.030915906 -0.037552944 -390.38295 0 1787800 -390.38295 -390.38295 -0.006144438 -0.01025068 0.0023755883 -0.010558222 -390.38295 0 1787900 -390.38295 -390.38295 0.0083951213 0.007827859 0.0087015726 0.0086559323 -390.38295 0 1788000 -390.38295 -390.38295 2.4396289e-05 4.0620051e-05 3.567574e-05 -3.1069251e-06 -390.38295 0 1788100 -390.38295 -390.38295 2.7810726e-06 -8.4266822e-06 6.4180154e-06 1.0351885e-05 -390.38295 0 1788200 -390.38295 -390.38295 1.3752886e-06 -3.5028451e-06 -4.1965768e-07 8.0483684e-06 -390.38295 0 1788273 -390.38295 -390.38295 2.6621011e-07 2.4940758e-07 2.6827118e-07 2.8095158e-07 -390.38295 0 Loop time of 0.800949 on 1 procs for 1110 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381198696 -390.382945438 -390.382945438 Force two-norm initial, final = 0.325991 6.58066e-10 Force max component initial, final = 0.290965 3.39087e-10 Final line search alpha, max atom move = 1 3.39087e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64908 | 0.64908 | 0.64908 | 0.0 | 81.04 Neigh | 0.038217 | 0.038217 | 0.038217 | 0.0 | 4.77 Comm | 0.027643 | 0.027643 | 0.027643 | 0.0 | 3.45 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.14 Other | | 0.08466 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788273 -390.40865 -390.40865 -185.11279 -103.67106 -56.119677 -395.54763 -390.40865 0 1788300 -390.41142 -390.41142 -32.765018 -23.379212 -44.845155 -30.070689 -390.41142 0 1788400 -390.41201 -390.41201 7.9047607 7.3915895 11.799531 4.5231612 -390.41201 0 1788500 -390.41207 -390.41207 -0.039588039 -7.333837 3.7102378 3.5048351 -390.41207 0 1788600 -390.41209 -390.41209 2.2059544 4.0186494 1.5911585 1.0080551 -390.41209 0 1788700 -390.41209 -390.41209 1.3972294 2.2837425 1.5234961 0.38444958 -390.41209 0 1788800 -390.41209 -390.41209 -0.22967048 -0.84185979 0.18635217 -0.033503815 -390.41209 0 1788900 -390.41209 -390.41209 -0.13611939 -0.39346621 -0.052588965 0.037697 -390.41209 0 1789000 -390.41209 -390.41209 0.092319764 0.059852326 0.072529325 0.14457764 -390.41209 0 1789100 -390.41209 -390.41209 -0.0066164256 -0.0066081462 -0.0082890304 -0.0049521002 -390.41209 0 1789200 -390.41209 -390.41209 -0.0045936978 -0.01313306 0.0019870418 -0.0026350748 -390.41209 0 1789300 -390.41209 -390.41209 -0.014121959 -0.028319285 -0.0088882523 -0.0051583385 -390.41209 0 1789306 -390.41209 -390.41209 -0.0065787656 -0.023238408 0.0018904961 0.0016116155 -390.41209 0 Loop time of 0.770323 on 1 procs for 1033 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.408653747 -390.412089391 -390.412089391 Force two-norm initial, final = 0.518013 3.2783e-05 Force max component initial, final = 0.477247 2.80247e-05 Final line search alpha, max atom move = 1 2.80247e-05 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59504 | 0.59504 | 0.59504 | 0.0 | 77.25 Neigh | 0.066516 | 0.066516 | 0.066516 | 0.0 | 8.63 Comm | 0.028227 | 0.028227 | 0.028227 | 0.0 | 3.66 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.14 Other | | 0.07929 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 180 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789306 -390.44336 -390.44336 -229.06254 -103.82697 -54.523344 -528.83732 -390.44336 0 1789400 -390.44719 -390.44719 -4.1690094 -4.4023395 -7.2881413 -0.8165474 -390.44719 0 1789500 -390.44735 -390.44735 4.387948 -6.5736253 24.463448 -4.7259784 -390.44735 0 1789600 -390.44735 -390.44735 -1.3229845 -1.2974219 -1.2683147 -1.4032169 -390.44735 0 1789700 -390.44735 -390.44735 0.45506662 0.389555 0.50169975 0.4739451 -390.44735 0 1789800 -390.44735 -390.44735 -0.00035618183 0.052925137 -0.044558999 -0.0094346834 -390.44735 0 1789900 -390.44735 -390.44735 -0.76785538 -0.69057697 -1.0868737 -0.52611545 -390.44735 0 1790000 -390.44735 -390.44735 0.0056211319 0.0083224941 0.0026213634 0.0059195383 -390.44735 0 1790100 -390.44735 -390.44735 -0.0036311625 -0.0015217071 0.00026104951 -0.0096328298 -390.44735 0 1790155 -390.44735 -390.44735 -0.022857543 -0.01478976 -0.020508809 -0.033274061 -390.44735 0 Loop time of 0.644127 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.443355523 -390.447354931 -390.447354931 Force two-norm initial, final = 0.672122 5.22363e-05 Force max component initial, final = 0.637764 4.01407e-05 Final line search alpha, max atom move = 1 4.01407e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50193 | 0.50193 | 0.50193 | 0.0 | 77.92 Neigh | 0.050867 | 0.050867 | 0.050867 | 0.0 | 7.90 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 3.67 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.14 Other | | 0.06665 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790155 -390.48035 -390.48035 -209.94889 -77.730475 -39.997506 -512.11868 -390.48035 0 1790200 -390.48366 -390.48366 9.8787127 20.393273 27.386247 -18.143381 -390.48366 0 1790300 -390.48387 -390.48387 -2.9763132 -3.5418573 2.3282084 -7.7152907 -390.48387 0 1790400 -390.48387 -390.48387 0.26022421 1.1062704 -0.28583776 -0.039759999 -390.48387 0 1790500 -390.48387 -390.48387 0.13202197 0.13358846 0.15737024 0.10510722 -390.48387 0 1790600 -390.48387 -390.48387 -0.15477224 -0.22581713 -0.13115592 -0.10734365 -390.48387 0 1790700 -390.48387 -390.48387 0.023329079 0.052466107 -0.00099588209 0.018517013 -390.48387 0 1790704 -390.48387 -390.48387 0.031753389 0.042309571 0.048519206 0.0044313889 -390.48387 0 Loop time of 0.398373 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480354411 -390.48387119 -390.48387119 Force two-norm initial, final = 0.644129 8.01944e-05 Force max component initial, final = 0.617315 5.84566e-05 Final line search alpha, max atom move = 1 5.84566e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30353 | 0.30353 | 0.30353 | 0.0 | 76.19 Neigh | 0.039702 | 0.039702 | 0.039702 | 0.0 | 9.97 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 3.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.13 Other | | 0.03962 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790704 -390.51266 -390.51266 -175.06363 -62.151439 -24.110714 -438.92875 -390.51266 0 1790800 -390.51512 -390.51512 -39.091475 -40.165415 -36.077552 -41.031458 -390.51512 0 1790900 -390.51516 -390.51516 -0.2533718 -1.5344101 2.2456233 -1.4713287 -390.51516 0 1791000 -390.51517 -390.51517 -0.086184289 -0.048472523 -0.22967293 0.019592587 -390.51517 0 1791100 -390.51517 -390.51517 -0.044815014 -0.16617809 -0.053513745 0.085246795 -390.51517 0 1791200 -390.51517 -390.51517 0.011245418 0.027337105 0.033119775 -0.026720627 -390.51517 0 1791300 -390.51517 -390.51517 -0.0028530375 -0.0036184875 -0.0040511656 -0.0008894595 -390.51517 0 1791400 -390.51517 -390.51517 0.01032074 0.011609285 0.0095382028 0.0098147324 -390.51517 0 1791422 -390.51517 -390.51517 -2.8200218e-05 -0.0086874516 -0.00010815777 0.0087110087 -390.51517 0 Loop time of 0.557351 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512657 -390.515165767 -390.515165767 Force two-norm initial, final = 0.549452 1.49413e-05 Force max component initial, final = 0.528916 1.04998e-05 Final line search alpha, max atom move = 1 1.04998e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43529 | 0.43529 | 0.43529 | 0.0 | 78.10 Neigh | 0.043394 | 0.043394 | 0.043394 | 0.0 | 7.79 Comm | 0.020237 | 0.020237 | 0.020237 | 0.0 | 3.63 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.14 Other | | 0.05749 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791422 -390.53387 -390.53387 -114.64516 -44.947218 -5.2819685 -293.70629 -390.53387 0 1791500 -390.53488 -390.53488 -10.061841 -13.850297 -17.597717 1.2624919 -390.53488 0 1791600 -390.53493 -390.53493 6.1585759 6.6530971 6.1040389 5.7185918 -390.53493 0 1791700 -390.53493 -390.53493 0.011277987 0.15840839 -0.031603858 -0.092970573 -390.53493 0 1791800 -390.53493 -390.53493 0.76804257 1.0522706 0.56640683 0.68545034 -390.53493 0 1791900 -390.53493 -390.53493 0.10110632 0.30528089 0.028470255 -0.030432175 -390.53493 0 1792000 -390.53493 -390.53493 0.10739143 0.27916415 0.030942748 0.012067394 -390.53493 0 1792066 -390.53493 -390.53493 0.042894738 0.036368652 0.076114972 0.016200592 -390.53493 0 Loop time of 0.493879 on 1 procs for 644 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533868445 -390.534934928 -390.534934928 Force two-norm initial, final = 0.367417 0.000108522 Force max component initial, final = 0.353816 9.16661e-05 Final line search alpha, max atom move = 1 9.16661e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37552 | 0.37552 | 0.37552 | 0.0 | 76.04 Neigh | 0.049507 | 0.049507 | 0.049507 | 0.0 | 10.02 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 3.71 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.14 Other | | 0.04971 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792066 -390.53894 -390.53894 -54.082218 -50.05951 -3.6775553 -108.50959 -390.53894 0 1792100 -390.53904 -390.53904 -35.718133 -43.287117 -31.941948 -31.925334 -390.53904 0 1792200 -390.53906 -390.53906 -0.17455926 -0.15048417 -0.21728687 -0.15590673 -390.53906 0 1792300 -390.53906 -390.53906 0.29763319 0.47892728 0.15577559 0.25819669 -390.53906 0 1792400 -390.53906 -390.53906 0.021156149 -0.011118633 0.018420141 0.056166939 -390.53906 0 1792472 -390.53906 -390.53906 0.054004955 0.053426986 0.049998966 0.058588913 -390.53906 0 Loop time of 0.297337 on 1 procs for 406 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538944174 -390.539058352 -390.539058352 Force two-norm initial, final = 0.146025 0.000123062 Force max component initial, final = 0.130693 7.05683e-05 Final line search alpha, max atom move = 1 7.05683e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23593 | 0.23593 | 0.23593 | 0.0 | 79.35 Neigh | 0.019159 | 0.019159 | 0.019159 | 0.0 | 6.44 Comm | 0.010612 | 0.010612 | 0.010612 | 0.0 | 3.57 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.14 Other | | 0.03117 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792472 -390.52861 -390.52861 -27.021278 -81.147024 -62.497634 62.580825 -390.52861 0 1792500 -390.52871 -390.52871 -6.5093424 -6.3226165 -4.1923752 -9.0130357 -390.52871 0 1792600 -390.52872 -390.52872 0.83279594 1.3577796 0.5801481 0.56046015 -390.52872 0 1792700 -390.52872 -390.52872 -0.2245428 -0.38170241 0.62679126 -0.91871726 -390.52872 0 1792800 -390.52873 -390.52873 0.033968435 0.089742944 0.050062105 -0.037899743 -390.52873 0 1792900 -390.52873 -390.52873 -0.011876362 -0.0097618044 -0.02234546 -0.00352182 -390.52873 0 1793000 -390.52873 -390.52873 0.00026524654 -0.003626782 0.00098639591 0.0034361257 -390.52873 0 1793100 -390.52873 -390.52873 0.00014358782 0.00031166927 -3.5791254e-05 0.00015488546 -390.52873 0 1793116 -390.52873 -390.52873 -1.9370279e-05 2.3131536e-05 -7.0808136e-05 -1.0434238e-05 -390.52873 0 Loop time of 0.448706 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528614458 -390.528725009 -390.528725009 Force two-norm initial, final = 0.147944 1.94172e-07 Force max component initial, final = 0.0977277 8.52809e-08 Final line search alpha, max atom move = 1 8.52809e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36577 | 0.36577 | 0.36577 | 0.0 | 81.52 Neigh | 0.018987 | 0.018987 | 0.018987 | 0.0 | 4.23 Comm | 0.015716 | 0.015716 | 0.015716 | 0.0 | 3.50 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.14 Other | | 0.04746 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793116 -390.50614 -390.50614 45.04455 -48.963294 -42.512898 226.60984 -390.50614 0 1793200 -390.50697 -390.50697 -3.1054015 -3.726079 -2.5282515 -3.0618739 -390.50697 0 1793300 -390.50698 -390.50698 -6.4456574 -8.2414425 -5.393754 -5.7017756 -390.50698 0 1793400 -390.50699 -390.50699 -0.16505283 -0.41636227 -0.064973756 -0.013822462 -390.50699 0 1793500 -390.50699 -390.50699 0.0096840749 -0.098563942 0.05657295 0.071043216 -390.50699 0 1793600 -390.50699 -390.50699 -0.0038391524 -0.018441362 0.016094283 -0.0091703782 -390.50699 0 1793700 -390.50699 -390.50699 -0.026812021 -0.013378002 -0.077991473 0.01093341 -390.50699 0 1793800 -390.50699 -390.50699 -0.010648846 0.00045491094 -0.01696167 -0.015439779 -390.50699 0 1793900 -390.50699 -390.50699 -0.018389113 -0.047154424 -0.0021019489 -0.0059109667 -390.50699 0 1794000 -390.50699 -390.50699 0.0026382694 0.0051138183 0.0014555504 0.0013454395 -390.50699 0 1794063 -390.50699 -390.50699 -0.00097037881 -0.00043518912 -0.0010243083 -0.001451639 -390.50699 0 Loop time of 0.715395 on 1 procs for 947 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506135942 -390.506985237 -390.506985237 Force two-norm initial, final = 0.296089 3.15511e-06 Force max component initial, final = 0.272915 1.74786e-06 Final line search alpha, max atom move = 1 1.74786e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58097 | 0.58097 | 0.58097 | 0.0 | 81.21 Neigh | 0.02995 | 0.02995 | 0.02995 | 0.0 | 4.19 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 3.50 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.14 Other | | 0.07818 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794063 -390.47637 -390.47637 110.41146 -7.8337179 -17.595769 356.66388 -390.47637 0 1794100 -390.47817 -390.47817 -8.8387544 -0.41366883 -11.081669 -15.020925 -390.47817 0 1794200 -390.47829 -390.47829 0.41052461 1.636376 -0.040062768 -0.36473939 -390.47829 0 1794300 -390.47829 -390.47829 -2.7765119 -2.8221907 -2.7367731 -2.7705719 -390.47829 0 1794400 -390.47829 -390.47829 0.098191372 -0.008279664 0.14105248 0.16180129 -390.47829 0 1794500 -390.47829 -390.47829 0.041637447 -0.12479235 0.096732995 0.1529717 -390.47829 0 1794600 -390.47829 -390.47829 0.096395212 0.071966276 0.0060016968 0.21121766 -390.47829 0 1794700 -390.47829 -390.47829 -0.036348058 -0.030169029 -0.018153046 -0.060722099 -390.47829 0 1794706 -390.47829 -390.47829 -0.0031921822 -0.0027520918 -0.014916849 0.0080923938 -390.47829 0 Loop time of 0.517956 on 1 procs for 643 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476369061 -390.478292809 -390.478292809 Force two-norm initial, final = 0.449009 3.08341e-05 Force max component initial, final = 0.429585 1.7972e-05 Final line search alpha, max atom move = 1 1.7972e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40015 | 0.40015 | 0.40015 | 0.0 | 77.26 Neigh | 0.043598 | 0.043598 | 0.043598 | 0.0 | 8.42 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 3.66 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.14 Other | | 0.05443 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14490 ave 14490 max 14490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14490 Ave neighs/atom = 124.914 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794706 -390.44519 -390.44519 128.58024 26.726478 -11.680645 370.69488 -390.44519 0 1794800 -390.44746 -390.44746 -27.418539 -20.020696 -24.467851 -37.767069 -390.44746 0 1794900 -390.44753 -390.44753 -13.005117 -5.6996245 -14.65128 -18.664448 -390.44753 0 1795000 -390.44754 -390.44754 0.59645111 0.67780917 1.1890596 -0.077515415 -390.44754 0 1795100 -390.44754 -390.44754 0.35409638 0.6956916 0.47674009 -0.11014256 -390.44754 0 1795200 -390.44754 -390.44754 0.37105933 0.37797629 0.33069895 0.40450275 -390.44754 0 1795300 -390.44754 -390.44754 0.11336719 0.13311264 0.18293528 0.024053665 -390.44754 0 1795394 -390.44754 -390.44754 -0.0053122534 -0.0046299148 -0.015773964 0.004467119 -390.44754 0 Loop time of 0.527061 on 1 procs for 688 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445188552 -390.447539251 -390.447539251 Force two-norm initial, final = 0.469216 5.07093e-05 Force max component initial, final = 0.446571 1.90105e-05 Final line search alpha, max atom move = 1 1.90105e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38645 | 0.38645 | 0.38645 | 0.0 | 73.32 Neigh | 0.068444 | 0.068444 | 0.068444 | 0.0 | 12.99 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 3.86 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.13 Other | | 0.05101 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 180 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795394 -390.41648 -390.41648 149.46461 76.871006 -4.7006372 376.22346 -390.41648 0 1795400 -390.41715 -390.41715 -335.98188 -54.822934 -260.04724 -693.07547 -390.41715 0 1795500 -390.41869 -390.41869 -13.42285 -29.002769 -11.557526 0.29174356 -390.41869 0 1795600 -390.41878 -390.41878 -5.1000925 -14.472653 -3.9563315 3.1287074 -390.41878 0 1795700 -390.4188 -390.4188 -1.3147526 -1.5999059 -0.78761359 -1.5567383 -390.4188 0 1795800 -390.4188 -390.4188 -0.37698384 -0.30460864 -0.38270435 -0.44363852 -390.4188 0 1795900 -390.4188 -390.4188 0.099734176 0.1216617 0.06683472 0.1107061 -390.4188 0 1796000 -390.4188 -390.4188 -0.047858632 -0.11403762 -0.10451628 0.074978004 -390.4188 0 1796070 -390.4188 -390.4188 -0.0058084848 -0.015248148 -0.0055417668 0.0033644606 -390.4188 0 Loop time of 0.533253 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416483925 -390.418799064 -390.418799064 Force two-norm initial, final = 0.483828 3.1374e-05 Force max component initial, final = 0.453352 1.83794e-05 Final line search alpha, max atom move = 1 1.83794e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38481 | 0.38481 | 0.38481 | 0.0 | 72.16 Neigh | 0.075764 | 0.075764 | 0.075764 | 0.0 | 14.21 Comm | 0.021026 | 0.021026 | 0.021026 | 0.0 | 3.94 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.13 Other | | 0.05085 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 218 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796070 -390.43982 -390.43982 -198.26752 -59.629827 -138.19243 -396.98032 -390.43982 0 1796100 -390.44163 -390.44163 8.4417776 2.1847186 18.864494 4.2761204 -390.44163 0 1796200 -390.44182 -390.44182 -3.9339327 -16.579256 -0.86435691 5.6418147 -390.44182 0 1796300 -390.44184 -390.44184 -0.61468446 0.45937519 -1.477367 -0.82606153 -390.44184 0 1796400 -390.44184 -390.44184 -0.068823013 -0.065954331 -0.10337449 -0.037140216 -390.44184 0 1796500 -390.44184 -390.44184 0.16703569 0.3710649 0.14393835 -0.013896184 -390.44184 0 1796600 -390.44184 -390.44184 0.068857189 0.069074976 0.11898265 0.01851394 -390.44184 0 1796700 -390.44184 -390.44184 0.0052225663 0.0055510722 0.0053711808 0.004745446 -390.44184 0 1796800 -390.44184 -390.44184 -0.011752466 -0.013417969 -0.0088859258 -0.012953503 -390.44184 0 1796900 -390.44184 -390.44184 -0.0015563954 -0.001513769 -0.0020151792 -0.001140238 -390.44184 0 1796968 -390.44184 -390.44184 -6.4585837e-07 -0.0002997248 -0.00033685993 0.00063464715 -390.44184 0 Loop time of 0.641464 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.439817516 -390.441842762 -390.441842762 Force two-norm initial, final = 0.525322 9.65815e-07 Force max component initial, final = 0.478496 7.65034e-07 Final line search alpha, max atom move = 1 7.65034e-07 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51073 | 0.51073 | 0.51073 | 0.0 | 79.62 Neigh | 0.039804 | 0.039804 | 0.039804 | 0.0 | 6.21 Comm | 0.023306 | 0.023306 | 0.023306 | 0.0 | 3.63 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.14 Other | | 0.06653 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796968 -390.41453 -390.41453 170.32674 126.30853 15.773257 368.89845 -390.41453 0 1797000 -390.4163 -390.4163 65.45473 36.50945 55.785651 104.06909 -390.4163 0 1797100 -390.41658 -390.41658 13.812133 6.6950224 14.778285 19.963092 -390.41658 0 1797200 -390.41661 -390.41661 0.35730784 0.30625695 0.41239377 0.35327281 -390.41661 0 1797300 -390.41661 -390.41661 -0.18136562 -2.1030111 -0.63824489 2.1971591 -390.41661 0 1797400 -390.41661 -390.41661 0.00040386709 -0.11111542 0.2676382 -0.15531118 -390.41661 0 1797500 -390.41661 -390.41661 0.024169742 -0.081407519 0.10785798 0.046058765 -390.41661 0 1797600 -390.41661 -390.41661 0.045358469 -0.011413765 0.032319606 0.11516957 -390.41661 0 1797700 -390.41661 -390.41661 0.0099239749 0.043258738 -0.0069249354 -0.0065618773 -390.41661 0 1797800 -390.41661 -390.41661 -0.059176862 -0.06540958 -0.068063758 -0.044057249 -390.41661 0 1797900 -390.41661 -390.41661 0.0092034451 0.0073561865 0.011254857 0.0089992914 -390.41661 0 1797964 -390.41661 -390.41661 0.0001019549 8.8396425e-05 -2.0322664e-05 0.00023779093 -390.41661 0 Loop time of 0.747566 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414525715 -390.416614781 -390.416614781 Force two-norm initial, final = 0.488795 3.11057e-07 Force max component initial, final = 0.444515 2.8649e-07 Final line search alpha, max atom move = 1 2.8649e-07 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58384 | 0.58384 | 0.58384 | 0.0 | 78.10 Neigh | 0.05821 | 0.05821 | 0.05821 | 0.0 | 7.79 Comm | 0.027008 | 0.027008 | 0.027008 | 0.0 | 3.61 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.21 Other | | 0.07671 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 163 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797964 -390.39633 -390.39633 178.33687 185.41466 16.998927 332.59701 -390.39633 0 1798000 -390.39796 -390.39796 31.415592 27.632842 86.143512 -19.529578 -390.39796 0 1798100 -390.39819 -390.39819 20.161147 15.53574 29.531449 15.416251 -390.39819 0 1798200 -390.39822 -390.39822 3.1118415 2.7338282 3.8005349 2.8011613 -390.39822 0 1798300 -390.39822 -390.39822 -0.16747067 -0.22508024 -0.18185259 -0.095479187 -390.39822 0 1798400 -390.39822 -390.39822 0.24858436 0.28529906 0.14970143 0.31075259 -390.39822 0 1798500 -390.39822 -390.39822 0.89110418 0.6309822 1.6342559 0.40807442 -390.39822 0 1798600 -390.39822 -390.39822 -0.045384342 -0.046627022 -0.020263674 -0.06926233 -390.39822 0 1798700 -390.39822 -390.39822 -0.0097993395 -0.013595377 -0.015078733 -0.0007239083 -390.39822 0 1798800 -390.39822 -390.39822 -0.010734554 -0.0049870408 -0.014417506 -0.012799115 -390.39822 0 1798900 -390.39822 -390.39822 0.002834222 -0.0025187066 0.0079735588 0.0030478139 -390.39822 0 1798916 -390.39822 -390.39822 0.0021196689 0.00016904178 0.0047078458 0.0014821192 -390.39822 0 Loop time of 0.717774 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.396329111 -390.398222614 -390.398222614 Force two-norm initial, final = 0.474313 8.25991e-06 Force max component initial, final = 0.40089 5.67771e-06 Final line search alpha, max atom move = 1 5.67771e-06 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56124 | 0.56124 | 0.56124 | 0.0 | 78.19 Neigh | 0.055394 | 0.055394 | 0.055394 | 0.0 | 7.72 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 3.66 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.14 Other | | 0.07366 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 144 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798916 -390.3842 -390.3842 109.33133 82.712486 -8.8598557 254.14137 -390.3842 0 1799000 -390.38512 -390.38512 -38.289678 -31.583117 -38.263559 -45.022358 -390.38512 0 1799100 -390.38516 -390.38516 9.7195111 13.306813 2.9062279 12.945493 -390.38516 0 1799200 -390.38517 -390.38517 -0.45360287 -0.57703847 -0.21872815 -0.56504197 -390.38517 0 1799300 -390.38517 -390.38517 0.39437491 0.26221527 0.49345818 0.42745127 -390.38517 0 1799400 -390.38517 -390.38517 0.71793634 0.41729599 0.75528435 0.98122868 -390.38517 0 1799500 -390.38517 -390.38517 0.085678295 -0.0040206756 0.085023553 0.17603201 -390.38517 0 1799600 -390.38517 -390.38517 -0.023010193 0.025193346 -0.050293832 -0.043930091 -390.38517 0 1799700 -390.38517 -390.38517 0.0037268308 0.0027412007 0.0067719706 0.0016673212 -390.38517 0 1799800 -390.38517 -390.38517 0.00084250149 0.0039879611 -0.00036799918 -0.0010924574 -390.38517 0 1799814 -390.38517 -390.38517 0.0004820796 -0.00030415106 0.0039989644 -0.0022485745 -390.38517 0 Loop time of 0.672506 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.384203567 -390.385171529 -390.385171529 Force two-norm initial, final = 0.33337 5.73605e-06 Force max component initial, final = 0.306438 4.82346e-06 Final line search alpha, max atom move = 1 4.82346e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53859 | 0.53859 | 0.53859 | 0.0 | 80.09 Neigh | 0.037647 | 0.037647 | 0.037647 | 0.0 | 5.60 Comm | 0.023829 | 0.023829 | 0.023829 | 0.0 | 3.54 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.14 Other | | 0.07132 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799814 -390.37582 -390.37582 121.70638 131.63441 -0.30617333 233.7909 -390.37582 0 1799900 -390.37657 -390.37657 -7.1426302 -7.3970559 -5.0422463 -8.9885886 -390.37657 0 1800000 -390.37665 -390.37665 -3.593762 -1.8323923 -7.5238384 -1.4250554 -390.37665 0 1800100 -390.37667 -390.37667 2.1926666 3.5541499 3.2614047 -0.23755482 -390.37667 0 1800200 -390.37667 -390.37667 -0.22144582 -0.014190394 -0.75872589 0.10857884 -390.37667 0 1800300 -390.37667 -390.37667 -0.05520356 0.20334334 0.16669523 -0.53564925 -390.37667 0 1800400 -390.37667 -390.37667 0.03281898 0.18508904 -0.3469681 0.260336 -390.37667 0 1800442 -390.37667 -390.37667 0.001118981 0.018449743 -0.032615585 0.017522785 -390.37667 0 Loop time of 0.497144 on 1 procs for 628 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375815108 -390.376668165 -390.376668165 Force two-norm initial, final = 0.330873 6.63773e-05 Force max component initial, final = 0.281955 3.93495e-05 Final line search alpha, max atom move = 1 3.93495e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37457 | 0.37457 | 0.37457 | 0.0 | 75.34 Neigh | 0.0533 | 0.0533 | 0.0533 | 0.0 | 10.72 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 3.74 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.14 Other | | 0.04988 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 139 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800442 -390.37301 -390.37301 122.37895 150.40411 5.2352752 211.49745 -390.37301 0 1800500 -390.37351 -390.37351 3.7638029 2.7444347 4.1702265 4.3767476 -390.37351 0 1800600 -390.37361 -390.37361 -7.3074557 2.1718744 -28.323855 4.2296132 -390.37361 0 1800700 -390.37364 -390.37364 -1.2884006 -1.0921632 -0.98710977 -1.7859289 -390.37364 0 1800800 -390.37364 -390.37364 -1.2356509 -0.095860483 -3.5997751 -0.011317045 -390.37364 0 1800900 -390.37364 -390.37364 0.62113913 1.1430619 -0.96845528 1.6888108 -390.37364 0 1801000 -390.37364 -390.37364 -0.082395461 -0.25619602 -0.032258914 0.041268554 -390.37364 0 1801100 -390.37364 -390.37364 0.029372562 0.027433838 0.022395348 0.038288501 -390.37364 0 1801200 -390.37364 -390.37364 0.017379982 -0.28263539 0.59112545 -0.25635011 -390.37364 0 1801300 -390.37364 -390.37364 0.00037382488 -0.0085621323 0.025140823 -0.015457216 -390.37364 0 1801400 -390.37364 -390.37364 0.22915412 0.28421944 0.35187633 0.051366596 -390.37364 0 1801500 -390.37364 -390.37364 -0.081800543 0.077208699 -0.28600026 -0.036610072 -390.37364 0 1801600 -390.37364 -390.37364 -0.0030272997 -0.003948385 -0.0049143387 -0.00021917525 -390.37364 0 1801700 -390.37364 -390.37364 -0.0025000378 -0.0024916951 -0.0058385748 0.00083015643 -390.37364 0 1801800 -390.37364 -390.37364 -0.00020390081 -0.00057310904 -5.0501894e-05 1.1908502e-05 -390.37364 0 1801831 -390.37364 -390.37364 6.0321696e-05 1.1695211e-05 3.2464545e-05 0.00013680533 -390.37364 0 Loop time of 1.05543 on 1 procs for 1389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37300841 -390.373642105 -390.373642105 Force two-norm initial, final = 0.317464 2.32923e-07 Force max component initial, final = 0.255139 1.65033e-07 Final line search alpha, max atom move = 1 1.65033e-07 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83936 | 0.83936 | 0.83936 | 0.0 | 79.53 Neigh | 0.06195 | 0.06195 | 0.06195 | 0.0 | 5.87 Comm | 0.037613 | 0.037613 | 0.037613 | 0.0 | 3.56 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.03 Modify | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.15 Other | | 0.1147 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801831 -390.37265 -390.37265 34.858194 13.653769 -1.7328769 92.653688 -390.37265 0 1801900 -390.3727 -390.3727 4.9692074 5.7451545 3.7008207 5.4616469 -390.3727 0 1802000 -390.37271 -390.37271 -1.0774312 -1.7059424 0.59824305 -2.1245944 -390.37271 0 1802100 -390.37271 -390.37271 3.435807 2.0281042 4.1902935 4.0890232 -390.37271 0 1802200 -390.37271 -390.37271 -0.026882681 -0.26337745 0.50090341 -0.318174 -390.37271 0 1802300 -390.37271 -390.37271 -0.7189711 -0.62916012 -0.98855792 -0.53919526 -390.37271 0 1802400 -390.37271 -390.37271 -0.005738126 -0.0825672 -0.028587632 0.093940454 -390.37271 0 1802500 -390.37271 -390.37271 -0.0024517989 0.086582792 -0.0489267 -0.045011489 -390.37271 0 1802600 -390.37271 -390.37271 0.054456712 0.10641421 -0.0030603179 0.060016246 -390.37271 0 1802700 -390.37271 -390.37271 -0.018146638 -0.0053824733 -0.035081419 -0.013976021 -390.37271 0 1802800 -390.37271 -390.37271 -3.984036e-05 -2.3859435e-05 -6.5183034e-05 -3.0478611e-05 -390.37271 0 1802850 -390.37271 -390.37271 -4.0847704e-07 3.6268597e-07 -1.3874742e-06 -2.0064284e-07 -390.37271 0 Loop time of 0.733493 on 1 procs for 1019 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372647325 -390.372711651 -390.372711651 Force two-norm initial, final = 0.113918 3.04205e-09 Force max component initial, final = 0.111804 1.67438e-09 Final line search alpha, max atom move = 1 1.67438e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59438 | 0.59438 | 0.59438 | 0.0 | 81.03 Neigh | 0.033481 | 0.033481 | 0.033481 | 0.0 | 4.56 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 3.54 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.15 Other | | 0.07839 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802850 -390.37134 -390.37134 -8.2307461 8.8217963 -12.515824 -20.998211 -390.37134 0 1802900 -390.37135 -390.37135 -8.248837 -6.620203 -11.254717 -6.8715908 -390.37135 0 1803000 -390.37135 -390.37135 1.8135876 1.5172615 1.1178055 2.8056957 -390.37135 0 1803100 -390.37135 -390.37135 -0.065301822 -0.070670059 -0.41863945 0.29340405 -390.37135 0 1803200 -390.37135 -390.37135 0.021644046 -0.023983329 0.0472181 0.041697367 -390.37135 0 1803300 -390.37135 -390.37135 0.00083986165 0.00089768399 0.0042334027 -0.0026115017 -390.37135 0 1803400 -390.37135 -390.37135 0.00018685063 0.00014968928 0.00029076246 0.00012010013 -390.37135 0 1803455 -390.37135 -390.37135 -0.00016224712 0.00021229843 2.1439593e-05 -0.00072047939 -390.37135 0 Loop time of 0.414967 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371338352 -390.371348533 -390.371348533 Force two-norm initial, final = 0.0322699 1.00692e-06 Force max component initial, final = 0.0253396 8.69464e-07 Final line search alpha, max atom move = 1 8.69464e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34966 | 0.34966 | 0.34966 | 0.0 | 84.26 Neigh | 0.0064414 | 0.0064414 | 0.0064414 | 0.0 | 1.55 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 3.29 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.15 Other | | 0.04447 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803455 -390.37087 -390.37087 -79.444232 -133.39125 -10.071641 -94.869805 -390.37087 0 1803500 -390.37104 -390.37104 8.6611783 4.6734098 15.040079 6.2700463 -390.37104 0 1803600 -390.37105 -390.37105 -6.3593992 -6.5910922 -5.9195004 -6.5676049 -390.37105 0 1803700 -390.37105 -390.37105 1.9658261 3.2936908 1.0838828 1.5199049 -390.37105 0 1803800 -390.37105 -390.37105 -0.3168263 -0.41017023 -0.63849343 0.098184758 -390.37105 0 1803808 -390.37105 -390.37105 0.12836618 -0.06274971 0.55014388 -0.10229564 -390.37105 0 Loop time of 0.262866 on 1 procs for 353 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.370865748 -390.371054475 -390.371054475 Force two-norm initial, final = 0.201428 0.00075267 Force max component initial, final = 0.160968 0.000663758 Final line search alpha, max atom move = 1 0.000663758 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20215 | 0.20215 | 0.20215 | 0.0 | 76.90 Neigh | 0.024666 | 0.024666 | 0.024666 | 0.0 | 9.38 Comm | 0.0095794 | 0.0095794 | 0.0095794 | 0.0 | 3.64 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.14 Other | | 0.02603 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803808 -390.37428 -390.37428 -88.595498 -120.94598 -10.13026 -134.71026 -390.37428 0 1803900 -390.37463 -390.37463 6.0987457 3.0795994 5.8760354 9.3406022 -390.37463 0 1804000 -390.37465 -390.37465 -4.5850352 -6.0271077 -3.705694 -4.0223038 -390.37465 0 1804100 -390.37465 -390.37465 -0.024495187 -0.040813278 0.0060333612 -0.038705643 -390.37465 0 1804200 -390.37465 -390.37465 -0.68785888 -3.1094163 -2.3651059 3.4109455 -390.37465 0 1804300 -390.37465 -390.37465 0.20704026 0.052128624 0.19076656 0.37822558 -390.37465 0 1804400 -390.37465 -390.37465 -0.1477584 -0.21282753 -0.1436841 -0.086763573 -390.37465 0 1804500 -390.37465 -390.37465 0.060360281 0.023549028 0.14226636 0.015265456 -390.37465 0 1804600 -390.37465 -390.37465 0.02209242 0.023563785 0.015317269 0.027396206 -390.37465 0 1804700 -390.37465 -390.37465 0.004965244 0.011602263 0.0057954402 -0.0025019716 -390.37465 0 1804800 -390.37465 -390.37465 0.013385394 -0.0056869293 0.02527999 0.02056312 -390.37465 0 1804900 -390.37465 -390.37465 -0.011893298 -0.018958362 -0.0054326126 -0.01128892 -390.37465 0 1805000 -390.37465 -390.37465 -0.0052069574 -0.0055189718 0.00015403931 -0.01025594 -390.37465 0 1805100 -390.37465 -390.37465 -0.0026381621 -0.0034420836 -0.0014178897 -0.0030545131 -390.37465 0 1805200 -390.37465 -390.37465 -0.00084460894 -0.0019602945 -0.0001368992 -0.00043663316 -390.37465 0 1805300 -390.37465 -390.37465 9.0550927e-05 0.00081718981 -7.9397141e-06 -0.00053759732 -390.37465 0 1805400 -390.37465 -390.37465 -1.6109113e-06 -1.8039515e-05 1.9822744e-05 -6.615963e-06 -390.37465 0 1805500 -390.37465 -390.37465 3.8246405e-07 2.3891919e-06 -5.8657692e-06 4.6239694e-06 -390.37465 0 1805600 -390.37465 -390.37465 -7.0985093e-07 -6.0302614e-07 -8.0318312e-07 -7.2334354e-07 -390.37465 0 1805700 -390.37465 -390.37465 2.6957683e-08 -8.3130563e-09 1.5128946e-08 7.4057161e-08 -390.37465 0 1805787 -390.37465 -390.37465 1.4638383e-09 8.7913989e-10 1.8180484e-09 1.6943267e-09 -390.37465 0 Loop time of 1.41417 on 1 procs for 1979 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374276256 -390.37464663 -390.37464663 Force two-norm initial, final = 0.225888 3.30391e-12 Force max component initial, final = 0.162539 2.19314e-12 Final line search alpha, max atom move = 1 2.19314e-12 Iterations, force evaluations = 1979 3958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1912 | 1.1912 | 1.1912 | 0.0 | 84.23 Neigh | 0.017617 | 0.017617 | 0.017617 | 0.0 | 1.25 Comm | 0.046626 | 0.046626 | 0.046626 | 0.0 | 3.30 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.02 Modify | 0.0021949 | 0.0021949 | 0.0021949 | 0.0 | 0.16 Other | | 0.1562 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805787 -390.38085 -390.38085 -70.093745 -72.005372 3.5362289 -141.81209 -390.38085 0 1805800 -390.38123 -390.38123 -59.490062 -19.44429 -151.16941 -7.8564849 -390.38123 0 1805900 -390.38141 -390.38141 -3.9408653 -6.1202514 -0.98289848 -4.7194461 -390.38141 0 1806000 -390.38144 -390.38144 1.4892754 0.43893935 2.9475631 1.0813236 -390.38144 0 1806100 -390.38144 -390.38144 -0.7527285 -0.17826844 -1.898073 -0.18184406 -390.38144 0 1806200 -390.38144 -390.38144 -0.32527257 -0.54374427 -0.22772867 -0.20434477 -390.38144 0 1806300 -390.38144 -390.38144 0.069223776 0.069565412 0.06026529 0.077840625 -390.38144 0 1806400 -390.38144 -390.38144 -0.030188482 -0.017690269 -0.042723104 -0.030152074 -390.38144 0 1806500 -390.38144 -390.38144 0.027465356 0.019799931 0.031284845 0.031311292 -390.38144 0 1806600 -390.38144 -390.38144 0.026482893 0.024192202 0.036240842 0.019015636 -390.38144 0 1806700 -390.38144 -390.38144 -0.011255716 -0.0093148714 -0.0090766318 -0.015375644 -390.38144 0 1806800 -390.38144 -390.38144 -0.0012408757 -0.00071045846 -0.0042412751 0.0012291065 -390.38144 0 1806900 -390.38144 -390.38144 0.0011845985 0.00099712742 0.0010437108 0.0015129572 -390.38144 0 1807000 -390.38144 -390.38144 -1.617596e-05 8.6656241e-05 -0.00016703652 3.1852399e-05 -390.38144 0 1807067 -390.38144 -390.38144 -1.3670813e-05 -1.35426e-05 -9.2776541e-06 -1.8192184e-05 -390.38144 0 Loop time of 0.915662 on 1 procs for 1280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380848684 -390.381438916 -390.381438916 Force two-norm initial, final = 0.203222 3.13482e-08 Force max component initial, final = 0.171079 2.19469e-08 Final line search alpha, max atom move = 1 2.19469e-08 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76003 | 0.76003 | 0.76003 | 0.0 | 83.00 Neigh | 0.02464 | 0.02464 | 0.02464 | 0.0 | 2.69 Comm | 0.031301 | 0.031301 | 0.031301 | 0.0 | 3.42 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.15 Other | | 0.09809 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807067 -390.39127 -390.39127 -126.66875 -165.68458 -17.581884 -196.73977 -390.39127 0 1807100 -390.39218 -390.39218 -28.289372 -49.206033 -9.9229024 -25.739182 -390.39218 0 1807200 -390.39232 -390.39232 9.4355994 20.881569 7.1294788 0.29574991 -390.39232 0 1807300 -390.39235 -390.39235 -7.5612101 -7.176913 -11.856472 -3.650245 -390.39235 0 1807400 -390.39235 -390.39235 1.0660249 1.8463291 0.028023225 1.3237224 -390.39235 0 1807500 -390.39235 -390.39235 -0.2743524 -0.73305657 -0.57822414 0.48822351 -390.39235 0 1807600 -390.39235 -390.39235 -0.031073999 0.091164981 0.076122748 -0.26050973 -390.39235 0 1807623 -390.39235 -390.39235 0.0070138998 -0.0098743912 0.014738678 0.016177413 -390.39235 0 Loop time of 0.430119 on 1 procs for 556 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391266893 -390.392354268 -390.392354268 Force two-norm initial, final = 0.323679 4.31551e-05 Force max component initial, final = 0.237302 1.95118e-05 Final line search alpha, max atom move = 1 1.95118e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34071 | 0.34071 | 0.34071 | 0.0 | 79.21 Neigh | 0.029312 | 0.029312 | 0.029312 | 0.0 | 6.81 Comm | 0.015137 | 0.015137 | 0.015137 | 0.0 | 3.52 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.15 Other | | 0.04422 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807623 -390.40777 -390.40777 -112.82546 -125.06362 -12.816843 -200.59592 -390.40777 0 1807700 -390.40886 -390.40886 29.916795 27.43708 32.78386 29.529446 -390.40886 0 1807800 -390.40888 -390.40888 -1.0798762 -0.43992722 -1.3642487 -1.4354527 -390.40888 0 1807900 -390.40889 -390.40889 -0.25947435 -0.23180771 -0.2359975 -0.31061783 -390.40889 0 1808000 -390.40889 -390.40889 -0.3258066 -0.14624244 -0.69238011 -0.13879724 -390.40889 0 1808100 -390.40889 -390.40889 -0.12287985 -0.13080146 -0.15862338 -0.079214709 -390.40889 0 1808200 -390.40889 -390.40889 0.036979894 0.074944684 -0.096262458 0.13225745 -390.40889 0 1808300 -390.40889 -390.40889 -0.18265155 -0.21553986 -0.13599098 -0.1964238 -390.40889 0 1808400 -390.40889 -390.40889 0.0072727533 -0.013200307 0.020113585 0.014904982 -390.40889 0 1808500 -390.40889 -390.40889 0.007785333 0.009190958 -0.00072286467 0.014887906 -390.40889 0 1808600 -390.40889 -390.40889 0.0045160617 0.0041335827 0.0012149907 0.0081996119 -390.40889 0 1808700 -390.40889 -390.40889 0.0043573482 0.003377012 0.0047026053 0.0049924274 -390.40889 0 1808800 -390.40889 -390.40889 2.9735213e-05 0.00031524851 -9.3926551e-05 -0.00013211632 -390.40889 0 1808900 -390.40889 -390.40889 -1.5614567e-05 0.00035617106 -0.00010793776 -0.00029507701 -390.40889 0 1809000 -390.40889 -390.40889 -2.7206439e-05 -3.2601938e-05 -1.6298123e-05 -3.2719257e-05 -390.40889 0 1809100 -390.40889 -390.40889 1.6350949e-08 -6.0356998e-08 4.9075808e-08 6.0334036e-08 -390.40889 0 1809174 -390.40889 -390.40889 9.0396335e-08 1.9355373e-07 2.3403142e-08 5.4232133e-08 -390.40889 0 Loop time of 1.11438 on 1 procs for 1551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.407768232 -390.408889549 -390.408889549 Force two-norm initial, final = 0.30159 2.46398e-10 Force max component initial, final = 0.241889 2.3336e-10 Final line search alpha, max atom move = 1 2.3336e-10 Iterations, force evaluations = 1551 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91986 | 0.91986 | 0.91986 | 0.0 | 82.54 Neigh | 0.035607 | 0.035607 | 0.035607 | 0.0 | 3.20 Comm | 0.037785 | 0.037785 | 0.037785 | 0.0 | 3.39 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.03 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.15 Other | | 0.1192 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809174 -390.42777 -390.42777 -80.050572 -61.746688 2.3363917 -180.74142 -390.42777 0 1809200 -390.42874 -390.42874 -23.910589 -41.490359 3.4470393 -33.688449 -390.42874 0 1809300 -390.42884 -390.42884 -5.3160562 -33.916053 13.178135 4.7897501 -390.42884 0 1809400 -390.42885 -390.42885 -0.15277152 3.8818999 -1.0461066 -3.2941079 -390.42885 0 1809500 -390.42885 -390.42885 2.5535327 2.3127414 3.0453633 2.3024934 -390.42885 0 1809600 -390.42886 -390.42886 2.5622609 3.1485242 3.511352 1.0269064 -390.42886 0 1809700 -390.42886 -390.42886 -0.026733677 -0.15475433 0.17864785 -0.10409455 -390.42886 0 1809800 -390.42886 -390.42886 0.60868132 0.64918291 0.56650114 0.61035992 -390.42886 0 1809900 -390.42886 -390.42886 -0.044147759 -0.025123283 -0.077923055 -0.02939694 -390.42886 0 1810000 -390.42886 -390.42886 0.0026444578 0.0130191 0.014838187 -0.019923914 -390.42886 0 1810100 -390.42886 -390.42886 -0.0014171069 -0.0020736234 2.8916904e-05 -0.0022066142 -390.42886 0 1810192 -390.42886 -390.42886 2.1090921e-05 -0.00068504059 -2.8251677e-05 0.00077656503 -390.42886 0 Loop time of 0.751847 on 1 procs for 1018 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.427768667 -390.42885564 -390.42885564 Force two-norm initial, final = 0.250637 1.39331e-06 Force max component initial, final = 0.217897 9.36272e-07 Final line search alpha, max atom move = 1 9.36272e-07 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59726 | 0.59726 | 0.59726 | 0.0 | 79.44 Neigh | 0.048644 | 0.048644 | 0.048644 | 0.0 | 6.47 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 3.52 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.14 Other | | 0.07824 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810192 -390.44904 -390.44904 -72.496322 -26.295107 16.849618 -208.04348 -390.44904 0 1810200 -390.44981 -390.44981 -364.14214 -453.86659 -285.34706 -353.21277 -390.44981 0 1810300 -390.45035 -390.45035 0.34504119 1.37904 -0.66175355 0.31783711 -390.45035 0 1810400 -390.4504 -390.4504 1.8885528 -0.53976628 2.7371539 3.4682708 -390.4504 0 1810500 -390.45041 -390.45041 1.4114902 2.3191623 1.701449 0.2138594 -390.45041 0 1810600 -390.45041 -390.45041 -0.26611625 -0.078086539 -0.41912618 -0.30113603 -390.45041 0 1810700 -390.45041 -390.45041 0.015199798 0.032658606 0.010205571 0.0027352168 -390.45041 0 1810800 -390.45041 -390.45041 -0.010033673 -0.023949153 -0.015018818 0.0088669531 -390.45041 0 1810809 -390.45041 -390.45041 0.0077186028 -0.0043369891 0.018570466 0.0089223319 -390.45041 0 Loop time of 0.496817 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449039008 -390.450409182 -390.450409182 Force two-norm initial, final = 0.270156 2.88286e-05 Force max component initial, final = 0.250759 2.23735e-05 Final line search alpha, max atom move = 1 2.23735e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37616 | 0.37616 | 0.37616 | 0.0 | 75.71 Neigh | 0.05186 | 0.05186 | 0.05186 | 0.0 | 10.44 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 3.67 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.14 Other | | 0.04971 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810809 -390.47212 -390.47212 -61.406897 7.6723565 32.819774 -224.71282 -390.47212 0 1810900 -390.47334 -390.47334 5.6653588 10.264218 4.2058061 2.5260522 -390.47334 0 1811000 -390.47338 -390.47338 -0.46947748 -0.50832532 -1.0390649 0.13895779 -390.47338 0 1811100 -390.47339 -390.47339 0.0043480881 -0.10071968 0.096961497 0.016802451 -390.47339 0 1811200 -390.47339 -390.47339 -0.18500258 -0.85309559 0.088166702 0.20992114 -390.47339 0 1811300 -390.47339 -390.47339 -0.94639463 -0.82213441 -1.2503532 -0.76669625 -390.47339 0 1811400 -390.47339 -390.47339 -0.030005994 0.019229777 -0.046031273 -0.063216485 -390.47339 0 1811500 -390.47339 -390.47339 0.0011684281 -0.0065430903 0.0026017675 0.0074466072 -390.47339 0 1811600 -390.47339 -390.47339 -0.0054902185 -0.003842623 0.013255965 -0.025883998 -390.47339 0 1811700 -390.47339 -390.47339 0.0013561702 0.0016559725 0.0013841181 0.0010284201 -390.47339 0 1811800 -390.47339 -390.47339 2.9789806e-05 8.2410698e-05 7.6764025e-06 -7.1768339e-07 -390.47339 0 1811900 -390.47339 -390.47339 2.9801039e-07 2.8332469e-07 1.4936947e-06 -8.8298826e-07 -390.47339 0 1812000 -390.47339 -390.47339 1.5121967e-08 4.5970434e-09 3.0354249e-08 1.0414608e-08 -390.47339 0 1812100 -390.47339 -390.47339 9.265544e-09 1.672785e-08 1.1206634e-09 9.9481185e-09 -390.47339 0 1812128 -390.47339 -390.47339 2.7658679e-09 2.9067327e-09 5.7216789e-10 4.818703e-09 -390.47339 0 Loop time of 0.975141 on 1 procs for 1319 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472117713 -390.473385578 -390.473385578 Force two-norm initial, final = 0.285867 8.27277e-12 Force max component initial, final = 0.270786 5.80818e-12 Final line search alpha, max atom move = 1 5.80818e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7986 | 0.7986 | 0.7986 | 0.0 | 81.90 Neigh | 0.039259 | 0.039259 | 0.039259 | 0.0 | 4.03 Comm | 0.033088 | 0.033088 | 0.033088 | 0.0 | 3.39 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Modify | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.14 Other | | 0.1026 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812128 -390.49234 -390.49234 -30.953711 40.878705 49.222732 -182.96257 -390.49234 0 1812200 -390.49286 -390.49286 -8.1638216 -13.158829 -6.9321051 -4.4005305 -390.49286 0 1812300 -390.49287 -390.49287 -8.1264371 -9.5101047 -8.2202849 -6.6489218 -390.49287 0 1812400 -390.49288 -390.49288 0.16467165 0.26977089 0.018378761 0.20586529 -390.49288 0 1812500 -390.49288 -390.49288 0.00049160573 0.053331831 -0.056422118 0.0045651033 -390.49288 0 1812600 -390.49288 -390.49288 0.048594573 -0.057503902 0.091093177 0.11219444 -390.49288 0 1812700 -390.49288 -390.49288 0.0025523938 0.025495 0.0051220411 -0.02295986 -390.49288 0 1812800 -390.49288 -390.49288 0.0012111905 0.0011220626 -0.005431156 0.0079426651 -390.49288 0 1812900 -390.49288 -390.49288 -0.0042013476 -0.0005994531 -0.00977078 -0.0022338096 -390.49288 0 1812930 -390.49288 -390.49288 -0.0019946054 -0.0014211837 -0.0007566873 -0.0038059453 -390.49288 0 Loop time of 0.567003 on 1 procs for 802 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492336541 -390.492878752 -390.492878752 Force two-norm initial, final = 0.239757 5.45741e-06 Force max component initial, final = 0.220421 4.58642e-06 Final line search alpha, max atom move = 1 4.58642e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4671 | 0.4671 | 0.4671 | 0.0 | 82.38 Neigh | 0.021513 | 0.021513 | 0.021513 | 0.0 | 3.79 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 3.38 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.14 Other | | 0.05827 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812930 -390.50311 -390.50311 8.0128582 56.629507 76.82734 -109.41827 -390.50311 0 1813000 -390.50322 -390.50322 13.07117 11.639111 13.649577 13.924821 -390.50322 0 1813100 -390.50322 -390.50322 0.49721129 0.49928548 0.44835162 0.54399676 -390.50322 0 1813200 -390.50322 -390.50322 0.14397816 0.18947222 0.14225645 0.10020581 -390.50322 0 1813300 -390.50322 -390.50322 -0.0020137406 0.015168309 -0.0049284824 -0.016281049 -390.50322 0 1813400 -390.50322 -390.50322 -0.001664684 0.004638718 -0.0098097301 0.00017696014 -390.50322 0 1813500 -390.50322 -390.50322 -0.00076228191 0.0016935683 0.00061827365 -0.0045986877 -390.50322 0 1813600 -390.50322 -390.50322 -0.0014183672 -0.0051190152 -0.001276189 0.0021401026 -390.50322 0 1813700 -390.50322 -390.50322 0.0039459756 0.0051318875 0.0034011509 0.0033048884 -390.50322 0 1813737 -390.50322 -390.50322 -0.0020287477 -0.0032702359 -0.0020485348 -0.00076747256 -390.50322 0 Loop time of 0.590335 on 1 procs for 807 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50311109 -390.503224668 -390.503224668 Force two-norm initial, final = 0.17543 5.20405e-06 Force max component initial, final = 0.131809 3.93885e-06 Final line search alpha, max atom move = 1 3.93885e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48962 | 0.48962 | 0.48962 | 0.0 | 82.94 Neigh | 0.017737 | 0.017737 | 0.017737 | 0.0 | 3.00 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 3.34 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.15 Other | | 0.06223 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813737 -390.50143 -390.50143 80.430189 73.525048 89.041925 78.723595 -390.50143 0 1813800 -390.50169 -390.50169 8.3183572 9.6121777 6.0667882 9.2761056 -390.50169 0 1813900 -390.5017 -390.5017 0.069025464 0.189039 -0.33317262 0.35121002 -390.5017 0 1814000 -390.5017 -390.5017 0.16205847 0.21042789 0.061735642 0.21401187 -390.5017 0 1814100 -390.5017 -390.5017 0.0061499386 -0.046970911 0.03238079 0.033039937 -390.5017 0 1814200 -390.5017 -390.5017 0.016941078 0.030571135 0.013030135 0.0072219632 -390.5017 0 1814300 -390.5017 -390.5017 0.00036795236 0.0024158344 -3.3625356e-05 -0.001278352 -390.5017 0 1814317 -390.5017 -390.5017 -0.00078778934 0.0005289436 -0.0013726109 -0.0015197007 -390.5017 0 Loop time of 0.434078 on 1 procs for 580 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501433398 -390.501699991 -390.501699991 Force two-norm initial, final = 0.175816 2.6228e-06 Force max component initial, final = 0.107259 1.83081e-06 Final line search alpha, max atom move = 1 1.83081e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35671 | 0.35671 | 0.35671 | 0.0 | 82.18 Neigh | 0.016252 | 0.016252 | 0.016252 | 0.0 | 3.74 Comm | 0.014526 | 0.014526 | 0.014526 | 0.0 | 3.35 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.15 Other | | 0.04584 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814317 -390.48622 -390.48622 98.888663 31.928344 45.34184 219.39581 -390.48622 0 1814400 -390.48732 -390.48732 -22.59711 -24.8223 -15.968006 -27.001022 -390.48732 0 1814500 -390.48734 -390.48734 4.2544519 3.3960504 6.394617 2.9726882 -390.48734 0 1814600 -390.48734 -390.48734 0.16910128 0.59240047 0.12418359 -0.20928023 -390.48734 0 1814700 -390.48734 -390.48734 -0.072238279 -0.20526171 -0.08822142 0.076768295 -390.48734 0 1814800 -390.48734 -390.48734 0.13903808 0.22841496 -0.0017461484 0.19044542 -390.48734 0 1814900 -390.48734 -390.48734 0.11316168 0.083766342 0.14757249 0.1081462 -390.48734 0 1814903 -390.48734 -390.48734 0.0063071371 0.0095275118 0.0010122484 0.0083816511 -390.48734 0 Loop time of 0.454137 on 1 procs for 586 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486217604 -390.487340922 -390.487340922 Force two-norm initial, final = 0.29011 2.10986e-05 Force max component initial, final = 0.264315 1.14817e-05 Final line search alpha, max atom move = 1 1.14817e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35693 | 0.35693 | 0.35693 | 0.0 | 78.60 Neigh | 0.034456 | 0.034456 | 0.034456 | 0.0 | 7.59 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 3.53 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.14 Other | | 0.04601 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814903 -390.46088 -390.46088 102.19623 27.57864 14.596386 264.41367 -390.46088 0 1815000 -390.46283 -390.46283 14.343393 20.053355 14.453587 8.5232368 -390.46283 0 1815100 -390.46285 -390.46285 1.2723674 1.712467 1.0262318 1.0784035 -390.46285 0 1815200 -390.46285 -390.46285 -0.21327891 0.56486088 -0.4631525 -0.7415451 -390.46285 0 1815300 -390.46285 -390.46285 0.049648343 -0.070297375 0.082577213 0.13666519 -390.46285 0 1815400 -390.46285 -390.46285 -0.090524628 -0.0074684494 -0.18596268 -0.078142753 -390.46285 0 1815500 -390.46285 -390.46285 -0.10200999 -0.10084652 -0.12396098 -0.081222454 -390.46285 0 1815600 -390.46285 -390.46285 0.0059956841 0.0035239413 0.0082509542 0.0062121567 -390.46285 0 1815700 -390.46285 -390.46285 -1.8095618e-05 -7.574354e-05 5.6089148e-05 -3.4632461e-05 -390.46285 0 1815791 -390.46285 -390.46285 5.7095691e-08 1.1702923e-07 -1.0143164e-09 5.5272163e-08 -390.46285 0 Loop time of 0.707069 on 1 procs for 888 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46088015 -390.46285177 -390.46285177 Force two-norm initial, final = 0.346986 6.53389e-10 Force max component initial, final = 0.31861 1.41075e-10 Final line search alpha, max atom move = 1 1.41075e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56946 | 0.56946 | 0.56946 | 0.0 | 80.54 Neigh | 0.037359 | 0.037359 | 0.037359 | 0.0 | 5.28 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 3.49 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.14 Other | | 0.07442 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815791 -390.43019 -390.43019 139.70454 44.18987 26.997077 347.92666 -390.43019 0 1815800 -390.43166 -390.43166 -114.38841 -291.97581 -111.51222 60.322823 -390.43166 0 1815900 -390.43304 -390.43304 10.116856 14.636232 3.6695215 12.044813 -390.43304 0 1816000 -390.43309 -390.43309 3.1531542 4.5384999 0.55761074 4.363352 -390.43309 0 1816100 -390.4331 -390.4331 -1.5636722 -2.9542953 -1.3078141 -0.42890706 -390.4331 0 1816200 -390.4331 -390.4331 0.28256806 -0.16188431 0.24682697 0.76276153 -390.4331 0 1816300 -390.4331 -390.4331 0.023991676 -0.27689436 0.09776773 0.25110165 -390.4331 0 1816400 -390.4331 -390.4331 -0.033525229 -0.10965626 0.0014499082 0.0076306675 -390.4331 0 1816434 -390.4331 -390.4331 -0.025744894 -0.049034964 -0.023289622 -0.004910096 -390.4331 0 Loop time of 0.493878 on 1 procs for 643 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.430191614 -390.433098563 -390.433098563 Force two-norm initial, final = 0.454173 7.79182e-05 Force max component initial, final = 0.41934 5.91281e-05 Final line search alpha, max atom move = 1 5.91281e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37205 | 0.37205 | 0.37205 | 0.0 | 75.33 Neigh | 0.054929 | 0.054929 | 0.054929 | 0.0 | 11.12 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 3.71 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.13 Other | | 0.04779 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816434 -390.39927 -390.39927 175.75845 72.876179 43.05034 411.34882 -390.39927 0 1816500 -390.40238 -390.40238 -70.705489 -133.53031 -62.057076 -16.529079 -390.40238 0 1816600 -390.40257 -390.40257 -5.7760531 -20.588176 -8.2364556 11.496473 -390.40257 0 1816700 -390.40258 -390.40258 8.8291226 12.991981 6.941109 6.5542782 -390.40258 0 1816800 -390.40259 -390.40259 -0.22016452 -0.25410748 -0.45984407 0.053457973 -390.40259 0 1816900 -390.40259 -390.40259 -0.032138115 -0.089872169 0.0421319 -0.048674077 -390.40259 0 1817000 -390.40259 -390.40259 -0.056515169 -0.079449673 0.12018067 -0.21027651 -390.40259 0 1817100 -390.40259 -390.40259 -0.28284986 -0.25961455 -0.62265069 0.033715652 -390.40259 0 1817200 -390.40259 -390.40259 -0.00097227117 -0.018542589 0.026620828 -0.010995052 -390.40259 0 1817249 -390.40259 -390.40259 0.0046484315 0.00071655475 -0.00054628592 0.013775026 -390.40259 0 Loop time of 0.65766 on 1 procs for 815 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399267591 -390.402587509 -390.402587509 Force two-norm initial, final = 0.535421 1.76474e-05 Force max component initial, final = 0.49595 1.66041e-05 Final line search alpha, max atom move = 1 1.66041e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4984 | 0.4984 | 0.4984 | 0.0 | 75.78 Neigh | 0.067225 | 0.067225 | 0.067225 | 0.0 | 10.22 Comm | 0.024736 | 0.024736 | 0.024736 | 0.0 | 3.76 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.13 Other | | 0.0663 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 186 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817249 -390.37123 -390.37123 195.12358 100.83003 54.198929 430.34179 -390.37123 0 1817300 -390.37464 -390.37464 25.402584 12.487897 25.980522 37.739333 -390.37464 0 1817400 -390.375 -390.375 -25.913997 -6.5021469 -29.389456 -41.850387 -390.375 0 1817500 -390.37511 -390.37511 -0.53997958 -7.3596861 1.8777963 3.8619511 -390.37511 0 1817600 -390.37511 -390.37511 -0.77013805 -1.0410604 -1.9950275 0.72567369 -390.37511 0 1817700 -390.37511 -390.37511 -0.17666286 0.1657647 -0.53118213 -0.16457116 -390.37511 0 1817800 -390.37511 -390.37511 -0.025448779 -0.032873354 -0.044561299 0.0010883164 -390.37511 0 1817900 -390.37511 -390.37511 -0.29258382 -0.055835508 -0.41698458 -0.40493137 -390.37511 0 1818000 -390.37511 -390.37511 0.077544238 -0.047172047 0.12044087 0.15936389 -390.37511 0 1818100 -390.37511 -390.37511 -0.027304053 -0.068654163 -0.004528201 -0.0087297964 -390.37511 0 1818200 -390.37511 -390.37511 -0.0067084336 0.0035386498 -0.015407601 -0.0082563496 -390.37511 0 1818300 -390.37511 -390.37511 -0.0027233056 -0.0030069984 -0.002220363 -0.0029425552 -390.37511 0 1818383 -390.37511 -390.37511 0.00057166774 0.00097842645 0.00023605833 0.00050051843 -390.37511 0 Loop time of 0.896977 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37123294 -390.375113508 -390.375113508 Force two-norm initial, final = 0.563836 1.45374e-06 Force max component initial, final = 0.519017 1.18067e-06 Final line search alpha, max atom move = 1 1.18067e-06 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67985 | 0.67985 | 0.67985 | 0.0 | 75.79 Neigh | 0.093458 | 0.093458 | 0.093458 | 0.0 | 10.42 Comm | 0.032926 | 0.032926 | 0.032926 | 0.0 | 3.67 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.03 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.13 Other | | 0.08932 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 239 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818383 -390.35017 -390.35017 199.11047 135.53199 44.124656 417.67475 -390.35017 0 1818400 -390.35234 -390.35234 264.52972 396.82928 210.33733 186.42253 -390.35234 0 1818500 -390.35292 -390.35292 4.5495273 12.636865 3.0288462 -2.0171295 -390.35292 0 1818600 -390.35298 -390.35298 -9.242566 -19.931952 -10.742819 2.9470731 -390.35298 0 1818700 -390.353 -390.353 -1.561608 -1.9826255 -3.3696206 0.66742205 -390.353 0 1818800 -390.35301 -390.35301 -0.2934521 -0.84382528 -0.066291983 0.029760955 -390.35301 0 1818900 -390.35301 -390.35301 0.053276493 0.21316051 -0.015708143 -0.037622885 -390.35301 0 1819000 -390.35301 -390.35301 -0.19513505 -1.4077216 -0.1412278 0.96354428 -390.35301 0 1819100 -390.35301 -390.35301 -0.27309906 -0.49726212 -0.49960024 0.1775652 -390.35301 0 1819200 -390.35301 -390.35301 0.02546115 0.14082528 -0.12597145 0.061529622 -390.35301 0 1819300 -390.35301 -390.35301 -0.11765248 0.29668353 -0.12421839 -0.52542258 -390.35301 0 1819400 -390.35301 -390.35301 0.020471778 0.041774008 0.015598195 0.0040431315 -390.35301 0 1819495 -390.35301 -390.35301 -0.0038075775 -0.0058105776 -0.0066601608 0.0010480061 -390.35301 0 Loop time of 0.899758 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350173634 -390.353011573 -390.353011573 Force two-norm initial, final = 0.555127 1.13333e-05 Force max component initial, final = 0.503991 8.0407e-06 Final line search alpha, max atom move = 1 8.0407e-06 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68413 | 0.68413 | 0.68413 | 0.0 | 76.04 Neigh | 0.092015 | 0.092015 | 0.092015 | 0.0 | 10.23 Comm | 0.033086 | 0.033086 | 0.033086 | 0.0 | 3.68 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.13 Other | | 0.08912 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 237 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819495 -390.3339 -390.3339 62.580973 1.7029957 -58.001273 244.0412 -390.3339 0 1819500 -390.33462 -390.33462 160.90059 123.88738 -52.613739 411.42814 -390.33462 0 1819600 -390.33519 -390.33519 3.903687 9.3511429 2.9124977 -0.55257952 -390.33519 0 1819700 -390.3352 -390.3352 7.2900956 12.201337 6.4573311 3.2116182 -390.3352 0 1819800 -390.33521 -390.33521 -0.80726324 -0.81232605 -0.83142781 -0.77803586 -390.33521 0 1819900 -390.33521 -390.33521 0.88436728 -1.7813873 2.419297 2.0151921 -390.33521 0 1820000 -390.33521 -390.33521 0.78191914 0.56156698 0.68742388 1.0967666 -390.33521 0 1820100 -390.33521 -390.33521 -0.020601331 -0.086031977 0.055792518 -0.031564534 -390.33521 0 1820200 -390.33521 -390.33521 -0.098131184 -0.075010214 -0.076222844 -0.14316049 -390.33521 0 1820300 -390.33521 -390.33521 -0.010036579 -0.013165714 0.0011488649 -0.018092889 -390.33521 0 1820400 -390.33521 -390.33521 -0.0010709585 0.0097437028 -0.0090702674 -0.0038863109 -390.33521 0 1820500 -390.33521 -390.33521 -0.0010533891 -0.0004348805 0.00016480679 -0.0028900936 -390.33521 0 1820600 -390.33521 -390.33521 -0.0024404837 -0.002792672 -0.0022242267 -0.0023045525 -390.33521 0 1820700 -390.33521 -390.33521 5.078566e-07 8.2795559e-07 5.7909657e-07 1.1651764e-07 -390.33521 0 1820714 -390.33521 -390.33521 7.4050394e-07 -3.5607053e-06 3.6713207e-06 2.1108964e-06 -390.33521 0 Loop time of 0.917339 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333900852 -390.335210654 -390.335210654 Force two-norm initial, final = 0.323726 6.71538e-09 Force max component initial, final = 0.294584 4.43302e-09 Final line search alpha, max atom move = 1 4.43302e-09 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71953 | 0.71953 | 0.71953 | 0.0 | 78.44 Neigh | 0.07091 | 0.07091 | 0.07091 | 0.0 | 7.73 Comm | 0.032852 | 0.032852 | 0.032852 | 0.0 | 3.58 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.03 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.14 Other | | 0.09247 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820714 -390.31908 -390.31908 62.850028 23.658286 -48.005751 212.89755 -390.31908 0 1820800 -390.32001 -390.32001 2.9135961 -21.027789 16.551636 13.216942 -390.32001 0 1820900 -390.32004 -390.32004 0.84420784 -0.047951801 1.1929838 1.3875916 -390.32004 0 1821000 -390.32004 -390.32004 -0.67992324 -0.037532444 -0.93897088 -1.0632664 -390.32004 0 1821100 -390.32004 -390.32004 0.044445034 0.064907684 -0.015902077 0.084329495 -390.32004 0 1821200 -390.32004 -390.32004 0.28425495 0.21452759 0.53878296 0.099454309 -390.32004 0 1821300 -390.32004 -390.32004 0.039519806 0.04917843 0.0304665 0.038914488 -390.32004 0 1821400 -390.32004 -390.32004 -0.037958312 -0.020016685 -0.061502353 -0.032355897 -390.32004 0 1821500 -390.32004 -390.32004 -0.0020500798 -0.028615576 0.004581516 0.017883821 -390.32004 0 1821600 -390.32004 -390.32004 -0.0060525444 -0.0043154189 -0.005230152 -0.0086120623 -390.32004 0 1821700 -390.32004 -390.32004 1.2660027e-05 0.0004111621 -0.00029975146 -7.3430561e-05 -390.32004 0 1821800 -390.32004 -390.32004 1.9409381e-05 2.8090009e-05 -1.7435206e-05 4.7573341e-05 -390.32004 0 1821900 -390.32004 -390.32004 2.1246651e-06 2.4804407e-06 1.3002567e-06 2.5932979e-06 -390.32004 0 1822000 -390.32004 -390.32004 -3.1350115e-09 1.7989983e-08 -1.0243208e-08 -1.715181e-08 -390.32004 0 1822100 -390.32004 -390.32004 -2.9862398e-09 -1.1199197e-10 -6.864795e-09 -1.9819326e-09 -390.32004 0 1822152 -390.32004 -390.32004 5.6204206e-10 -1.6533872e-10 7.0069687e-10 1.150768e-09 -390.32004 0 Loop time of 1.01648 on 1 procs for 1438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319083604 -390.320038564 -390.320038564 Force two-norm initial, final = 0.2825 1.97502e-12 Force max component initial, final = 0.257029 1.38918e-12 Final line search alpha, max atom move = 1 1.38918e-12 Iterations, force evaluations = 1438 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82886 | 0.82886 | 0.82886 | 0.0 | 81.54 Neigh | 0.045494 | 0.045494 | 0.045494 | 0.0 | 4.48 Comm | 0.03455 | 0.03455 | 0.03455 | 0.0 | 3.40 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.03 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.15 Other | | 0.1058 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14437 Ave neighs/atom = 124.457 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822152 -390.30723 -390.30723 69.971893 58.008288 -39.587028 191.49442 -390.30723 0 1822200 -390.30791 -390.30791 6.7302705 15.882116 5.1372364 -0.82854078 -390.30791 0 1822300 -390.30795 -390.30795 -6.1020676 -11.265531 -3.9980898 -3.0425824 -390.30795 0 1822400 -390.30795 -390.30795 -2.0008417 -3.0878309 -1.6085333 -1.3061608 -390.30795 0 1822500 -390.30795 -390.30795 2.0344395 1.6858056 2.5648548 1.8526582 -390.30795 0 1822600 -390.30796 -390.30796 0.72688366 0.25683285 1.1259667 0.79785146 -390.30796 0 1822700 -390.30796 -390.30796 0.13599306 0.18266136 0.22448341 0.00083440983 -390.30796 0 1822800 -390.30796 -390.30796 -0.025992165 -0.035698942 0.011663411 -0.053940963 -390.30796 0 1822900 -390.30796 -390.30796 0.019856762 0.004532876 0.041665228 0.013372182 -390.30796 0 1823000 -390.30796 -390.30796 0.001302217 0.0022060089 -0.0016140352 0.0033146774 -390.30796 0 1823100 -390.30796 -390.30796 0.00029111945 0.00024338721 0.00010626641 0.00052370473 -390.30796 0 1823200 -390.30796 -390.30796 0.00021927392 0.00015845494 5.8069862e-05 0.00044129696 -390.30796 0 1823300 -390.30796 -390.30796 -4.8041878e-07 -4.0937128e-07 4.8227904e-06 -5.8546754e-06 -390.30796 0 1823400 -390.30796 -390.30796 -4.1082847e-09 -1.489989e-07 2.7970327e-08 1.0870371e-07 -390.30796 0 1823451 -390.30796 -390.30796 2.6044351e-09 -3.3290082e-09 8.7522793e-09 2.3900343e-09 -390.30796 0 Loop time of 0.917467 on 1 procs for 1299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307231942 -390.307956071 -390.307956071 Force two-norm initial, final = 0.260517 1.34402e-11 Force max component initial, final = 0.231221 1.05704e-11 Final line search alpha, max atom move = 1 1.05704e-11 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74931 | 0.74931 | 0.74931 | 0.0 | 81.67 Neigh | 0.039357 | 0.039357 | 0.039357 | 0.0 | 4.29 Comm | 0.031147 | 0.031147 | 0.031147 | 0.0 | 3.39 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.03 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.15 Other | | 0.09605 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823451 -390.29904 -390.29904 75.423673 99.20588 -29.132003 156.19714 -390.29904 0 1823500 -390.29943 -390.29943 -9.3860576 -17.789135 5.4295197 -15.798558 -390.29943 0 1823600 -390.29947 -390.29947 4.330736 -3.0228516 15.146728 0.86833168 -390.29947 0 1823700 -390.29947 -390.29947 0.64140559 4.1233277 -4.0451117 1.8460008 -390.29947 0 1823800 -390.29947 -390.29947 -0.43464314 -1.6286424 1.1440207 -0.8193077 -390.29947 0 1823900 -390.29948 -390.29948 0.16373539 0.48024523 -0.24879771 0.25975864 -390.29948 0 1824000 -390.29948 -390.29948 -0.090766034 0.032552355 -0.28521183 -0.019638628 -390.29948 0 1824100 -390.29948 -390.29948 -0.24191591 1.7139296 -3.1827609 0.74308351 -390.29948 0 1824200 -390.29948 -390.29948 -0.087424453 -0.074933441 -0.083590032 -0.10374989 -390.29948 0 1824300 -390.29948 -390.29948 0.00039258179 0.031127957 -0.055930291 0.025980079 -390.29948 0 1824400 -390.29948 -390.29948 0.001197224 0.0018922028 -0.00075356024 0.0024530296 -390.29948 0 1824413 -390.29948 -390.29948 0.0003206616 0.0028653256 0.0012668307 -0.0031701715 -390.29948 0 Loop time of 0.693338 on 1 procs for 962 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299035 -390.299475609 -390.299475609 Force two-norm initial, final = 0.236059 8.7918e-06 Force max component initial, final = 0.188626 3.8283e-06 Final line search alpha, max atom move = 1 3.8283e-06 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57709 | 0.57709 | 0.57709 | 0.0 | 83.23 Neigh | 0.017188 | 0.017188 | 0.017188 | 0.0 | 2.48 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 3.39 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.15 Other | | 0.07428 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824413 -390.29501 -390.29501 83.097673 148.3569 -21.369223 122.30534 -390.29501 0 1824500 -390.29526 -390.29526 -4.0595446 -1.147764 -10.811666 -0.21920399 -390.29526 0 1824600 -390.29529 -390.29529 6.7925826 5.1471715 10.716938 4.5136387 -390.29529 0 1824700 -390.29529 -390.29529 0.32205577 -0.003231279 1.0160366 -0.046638051 -390.29529 0 1824800 -390.29529 -390.29529 0.12423336 -0.046627942 0.81628046 -0.39695242 -390.29529 0 1824900 -390.29529 -390.29529 -0.85386406 -0.52350381 -2.981155 0.94306659 -390.29529 0 1825000 -390.29529 -390.29529 0.15251649 0.19748614 0.18447502 0.075588307 -390.29529 0 1825100 -390.29529 -390.29529 -0.0077204924 -0.011879927 -0.00041400516 -0.010867545 -390.29529 0 1825131 -390.29529 -390.29529 0.0005302727 -0.014171938 0.015871781 -0.00010902561 -390.29529 0 Loop time of 0.547107 on 1 procs for 718 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295008241 -390.295290678 -390.295290678 Force two-norm initial, final = 0.239115 2.92262e-05 Force max component initial, final = 0.179181 1.91737e-05 Final line search alpha, max atom move = 1 1.91737e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43138 | 0.43138 | 0.43138 | 0.0 | 78.85 Neigh | 0.039426 | 0.039426 | 0.039426 | 0.0 | 7.21 Comm | 0.019196 | 0.019196 | 0.019196 | 0.0 | 3.51 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.14 Other | | 0.05622 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825131 -390.2947 -390.2947 27.958743 50.489341 -14.467053 47.853941 -390.2947 0 1825200 -390.29475 -390.29475 -8.2419287 -6.660281 -12.54151 -5.5239954 -390.29475 0 1825300 -390.29475 -390.29475 2.4269657 2.5677377 2.4567529 2.2564067 -390.29475 0 1825400 -390.29475 -390.29475 -0.21877145 0.15625963 -1.1007189 0.28814495 -390.29475 0 1825500 -390.29475 -390.29475 0.34643721 0.43950899 0.21383456 0.38596809 -390.29475 0 1825600 -390.29475 -390.29475 -0.058364693 0.060174276 -0.17781232 -0.057456031 -390.29475 0 1825700 -390.29475 -390.29475 0.014773087 -0.018839229 0.065904336 -0.0027458459 -390.29475 0 1825800 -390.29475 -390.29475 0.0056401512 0.0035816815 -0.0012644995 0.014603272 -390.29475 0 1825900 -390.29475 -390.29475 -0.0035336855 -0.01753746 -0.0029895193 0.0099259231 -390.29475 0 1826000 -390.29475 -390.29475 -0.00062963148 -0.0014487235 0.00012396298 -0.00056413392 -390.29475 0 1826100 -390.29475 -390.29475 0.00051999541 4.6345813e-05 0.0015561548 -4.2514381e-05 -390.29475 0 1826200 -390.29475 -390.29475 0.00017911273 0.00092903772 7.6983738e-05 -0.00046868328 -390.29475 0 1826300 -390.29475 -390.29475 0.00019412908 0.00041539516 9.0803312e-05 7.6188773e-05 -390.29475 0 1826400 -390.29475 -390.29475 1.0514628e-05 1.5613921e-05 3.8515129e-06 1.2078451e-05 -390.29475 0 1826441 -390.29475 -390.29475 -2.4388702e-06 -3.7826471e-06 -1.7539844e-06 -1.7799791e-06 -390.29475 0 Loop time of 0.928131 on 1 procs for 1310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294702433 -390.294751521 -390.294751521 Force two-norm initial, final = 0.0885321 5.56418e-09 Force max component initial, final = 0.0609887 4.5693e-09 Final line search alpha, max atom move = 1 4.5693e-09 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77043 | 0.77043 | 0.77043 | 0.0 | 83.01 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 2.67 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 3.36 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.03 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.15 Other | | 0.1001 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826441 -390.2944 -390.2944 -2.0469333 10.029938 -8.6577217 -7.513016 -390.2944 0 1826500 -390.2944 -390.2944 -0.36112805 -0.52499881 -0.040628163 -0.51775717 -390.2944 0 1826600 -390.2944 -390.2944 -0.018011101 -0.016134212 -0.013673142 -0.02422595 -390.2944 0 1826700 -390.2944 -390.2944 -0.0075199095 -0.010197702 -0.0070246601 -0.0053373661 -390.2944 0 1826742 -390.2944 -390.2944 -0.010274366 -0.011366791 0.0051973472 -0.024653653 -390.2944 0 Loop time of 0.19583 on 1 procs for 301 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294398329 -390.29439883 -390.29439883 Force two-norm initial, final = 0.0184905 3.41587e-05 Force max component initial, final = 0.0121164 2.97823e-05 Final line search alpha, max atom move = 1 2.97823e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16702 | 0.16702 | 0.16702 | 0.0 | 85.29 Neigh | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.34 Comm | 0.006429 | 0.006429 | 0.006429 | 0.0 | 3.28 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.15 Other | | 0.02137 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826742 -390.29444 -390.29444 -41.316844 -59.089222 -0.40253076 -64.45878 -390.29444 0 1826800 -390.29451 -390.29451 -7.7535568 0.94169274 -25.327412 1.1250486 -390.29451 0 1826900 -390.29452 -390.29452 4.0042085 2.2420492 8.1892192 1.5813571 -390.29452 0 1827000 -390.29453 -390.29453 -1.180471 -0.38998132 -2.9525015 -0.19893019 -390.29453 0 1827100 -390.29453 -390.29453 1.060775 2.1728843 -0.93289354 1.9423343 -390.29453 0 1827198 -390.29453 -390.29453 0.033198532 0.0080486688 0.016354148 0.07519278 -390.29453 0 Loop time of 0.347537 on 1 procs for 456 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294439073 -390.294528575 -390.294528575 Force two-norm initial, final = 0.108817 0.000113899 Force max component initial, final = 0.0778674 9.0831e-05 Final line search alpha, max atom move = 1 9.0831e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2749 | 0.2749 | 0.2749 | 0.0 | 79.10 Neigh | 0.02329 | 0.02329 | 0.02329 | 0.0 | 6.70 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 3.57 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.16 Other | | 0.03635 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827198 -390.29849 -390.29849 -82.465577 -124.57276 6.6839795 -129.50795 -390.29849 0 1827200 -390.2985 -390.2985 -30.466953 1.2247176 -104.61057 11.984991 -390.2985 0 1827300 -390.2988 -390.2988 20.791481 29.742855 12.936947 19.694642 -390.2988 0 1827400 -390.29881 -390.29881 1.6770842 4.6662163 -2.5995759 2.9646122 -390.29881 0 1827500 -390.29881 -390.29881 -3.8362346 -9.2999302 3.7936618 -6.0024355 -390.29881 0 1827600 -390.29882 -390.29882 -4.7810059 1.6864448 -15.949712 -0.079750724 -390.29882 0 1827700 -390.29882 -390.29882 4.4396059 1.7909768 9.5661404 1.9617005 -390.29882 0 1827800 -390.29882 -390.29882 1.2909292 1.1597749 1.3165209 1.3964917 -390.29882 0 1827900 -390.29882 -390.29882 -0.31576883 -0.70208989 0.19535651 -0.44057313 -390.29882 0 1828000 -390.29882 -390.29882 -1.6874013 -0.99522089 -3.1275461 -0.93943674 -390.29882 0 1828100 -390.29882 -390.29882 0.070975222 0.039982257 0.1287088 0.044234611 -390.29882 0 1828200 -390.29882 -390.29882 -0.097581543 -0.09959758 -0.12996629 -0.063180762 -390.29882 0 1828212 -390.29882 -390.29882 0.054270799 0.080275093 0.047256436 0.035280868 -390.29882 0 Loop time of 0.722983 on 1 procs for 1014 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.298487547 -390.298819869 -390.298819869 Force two-norm initial, final = 0.223584 0.000121953 Force max component initial, final = 0.156434 9.69604e-05 Final line search alpha, max atom move = 1 9.69604e-05 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60989 | 0.60989 | 0.60989 | 0.0 | 84.36 Neigh | 0.0087593 | 0.0087593 | 0.0087593 | 0.0 | 1.21 Comm | 0.023955 | 0.023955 | 0.023955 | 0.0 | 3.31 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.16 Other | | 0.07903 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828212 -390.30696 -390.30696 -72.375947 -77.287058 14.024085 -153.86487 -390.30696 0 1828300 -390.30741 -390.30741 -0.83953162 -6.8281741 6.1577753 -1.8481961 -390.30741 0 1828400 -390.30742 -390.30742 -1.4419044 -0.96134892 -2.4027587 -0.96160549 -390.30742 0 1828500 -390.30742 -390.30742 -17.377996 1.1623049 -46.243832 -7.0524609 -390.30742 0 1828600 -390.30743 -390.30743 0.66187011 0.8861791 0.49741199 0.60201925 -390.30743 0 1828700 -390.30743 -390.30743 0.24708752 0.29329989 0.21934508 0.22861758 -390.30743 0 1828800 -390.30743 -390.30743 0.0081496069 0.0083517494 -0.0046954207 0.020792492 -390.30743 0 1828900 -390.30743 -390.30743 0.068747148 0.066958532 0.086613071 0.052669841 -390.30743 0 1829000 -390.30743 -390.30743 0.038734009 0.054144794 0.057158801 0.0048984323 -390.30743 0 1829048 -390.30743 -390.30743 0.010152179 0.0013818802 0.014450884 0.014623771 -390.30743 0 Loop time of 0.561963 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.306956784 -390.30742873 -390.30742873 Force two-norm initial, final = 0.218998 2.93969e-05 Force max component initial, final = 0.185827 1.76618e-05 Final line search alpha, max atom move = 1 1.76618e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47435 | 0.47435 | 0.47435 | 0.0 | 84.41 Neigh | 0.0072536 | 0.0072536 | 0.0072536 | 0.0 | 1.29 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 3.34 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.14 Other | | 0.06064 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829048 -390.31905 -390.31905 -61.160931 -34.982987 24.189721 -172.68953 -390.31905 0 1829100 -390.31969 -390.31969 -5.7319662 -12.726209 -0.36640351 -4.1032862 -390.31969 0 1829200 -390.31973 -390.31973 3.6147673 1.5038967 6.2615402 3.078865 -390.31973 0 1829300 -390.31973 -390.31973 2.6477851 4.6091109 1.2914543 2.0427902 -390.31973 0 1829400 -390.31973 -390.31973 0.00055182222 -1.3788433 1.2234222 0.15707657 -390.31973 0 1829500 -390.31973 -390.31973 0.072850905 0.18478624 -0.018426795 0.052193269 -390.31973 0 1829600 -390.31973 -390.31973 -0.010554287 -0.00012629792 -0.019054378 -0.012482185 -390.31973 0 1829700 -390.31973 -390.31973 0.02295227 0.00091398225 0.045422954 0.022519873 -390.31973 0 1829708 -390.31973 -390.31973 -0.00053145153 -0.0010530389 0.0026706782 -0.0032119939 -390.31973 0 Loop time of 0.466957 on 1 procs for 660 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -390.319053915 -390.319733783 -390.319733783 Force two-norm initial, final = 0.228791 9.21192e-06 Force max component initial, final = 0.208535 3.87895e-06 Final line search alpha, max atom move = 0.5 1.93948e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38778 | 0.38778 | 0.38778 | 0.0 | 83.04 Neigh | 0.012609 | 0.012609 | 0.012609 | 0.0 | 2.70 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 3.39 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.15 Other | | 0.0499 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829708 -390.33443 -390.33443 -48.601134 1.9009575 32.844275 -180.54863 -390.33443 0 1829800 -390.33528 -390.33528 0.043144953 18.644393 -14.03678 -4.478178 -390.33528 0 1829900 -390.3353 -390.3353 1.3356937 1.0769654 1.6677247 1.2623909 -390.3353 0 1830000 -390.3353 -390.3353 -1.6192414 0.18154956 -3.0377725 -2.0015012 -390.3353 0 1830100 -390.3353 -390.3353 -0.057040297 -0.10273576 -0.035921115 -0.032464021 -390.3353 0 1830200 -390.3353 -390.3353 -0.015865107 -0.017526999 -0.020178664 -0.0098896581 -390.3353 0 1830213 -390.3353 -390.3353 0.051440911 0.028999337 0.071356721 0.053966674 -390.3353 0 Loop time of 0.343781 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.334425224 -390.33529978 -390.33529978 Force two-norm initial, final = 0.238599 0.000114017 Force max component initial, final = 0.217995 8.61384e-05 Final line search alpha, max atom move = 1 8.61384e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2771 | 0.2771 | 0.2771 | 0.0 | 80.60 Neigh | 0.019287 | 0.019287 | 0.019287 | 0.0 | 5.61 Comm | 0.012211 | 0.012211 | 0.012211 | 0.0 | 3.55 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.15 Other | | 0.03457 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14473 Ave neighs/atom = 124.767 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830213 -390.35255 -390.35255 -59.652199 4.7455581 23.786876 -207.48903 -390.35255 0 1830300 -390.35375 -390.35375 10.518228 8.2157631 10.302021 13.036901 -390.35375 0 1830400 -390.3538 -390.3538 1.8076364 -0.45556918 2.4873931 3.3910852 -390.3538 0 1830500 -390.3538 -390.3538 0.01235378 0.019240315 -0.013797529 0.031618556 -390.3538 0 1830600 -390.3538 -390.3538 -0.072098187 -0.07539788 -0.095199736 -0.045696945 -390.3538 0 1830700 -390.3538 -390.3538 -0.062239425 -0.051436288 -0.062724794 -0.072557193 -390.3538 0 1830800 -390.3538 -390.3538 0.021169002 0.013307175 0.037167787 0.013032044 -390.3538 0 1830900 -390.3538 -390.3538 -0.0052765145 -0.019462163 0.0076510922 -0.0040184728 -390.3538 0 1831000 -390.3538 -390.3538 0.001047151 0.00062246557 0.0013068001 0.0012121872 -390.3538 0 1831100 -390.3538 -390.3538 4.1735694e-05 0.00029283672 -0.0001273545 -4.0275138e-05 -390.3538 0 1831200 -390.3538 -390.3538 5.9511812e-06 5.0401112e-06 7.2047699e-06 5.6086625e-06 -390.3538 0 1831201 -390.3538 -390.3538 -2.1138609e-06 -1.2825339e-05 -1.2284334e-06 7.71219e-06 -390.3538 0 Loop time of 0.711149 on 1 procs for 988 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352546546 -390.353796922 -390.353796922 Force two-norm initial, final = 0.272943 1.92924e-08 Force max component initial, final = 0.250487 1.54799e-08 Final line search alpha, max atom move = 1 1.54799e-08 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57927 | 0.57927 | 0.57927 | 0.0 | 81.46 Neigh | 0.030151 | 0.030151 | 0.030151 | 0.0 | 4.24 Comm | 0.024621 | 0.024621 | 0.024621 | 0.0 | 3.46 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.14 Other | | 0.0759 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831201 -390.37485 -390.37485 -146.48851 -113.28656 -63.389379 -262.78958 -390.37485 0 1831300 -390.37699 -390.37699 -5.3239441 -7.6169128 -4.6477993 -3.7071203 -390.37699 0 1831400 -390.37704 -390.37704 2.2456352 4.7949358 1.2383405 0.70362937 -390.37704 0 1831500 -390.37704 -390.37704 0.84071673 2.0411263 -0.5256929 1.0067167 -390.37704 0 1831600 -390.37704 -390.37704 0.16776232 -0.068717226 0.088387153 0.48361703 -390.37704 0 1831700 -390.37704 -390.37704 0.073852078 0.055407794 0.055717878 0.11043056 -390.37704 0 1831800 -390.37704 -390.37704 -0.0129617 -0.012226136 -0.0027007828 -0.023958182 -390.37704 0 1831865 -390.37704 -390.37704 0.0049557364 0.0068425774 0.0073956198 0.00062901198 -390.37704 0 Loop time of 0.515856 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374853879 -390.377042325 -390.377042325 Force two-norm initial, final = 0.377074 1.505e-05 Force max component initial, final = 0.317189 8.92335e-06 Final line search alpha, max atom move = 1 8.92335e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40063 | 0.40063 | 0.40063 | 0.0 | 77.66 Neigh | 0.042589 | 0.042589 | 0.042589 | 0.0 | 8.26 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 3.62 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.13 Other | | 0.05317 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831865 -390.40192 -390.40192 -207.78791 -119.76408 -60.308232 -443.29143 -390.40192 0 1831900 -390.40503 -390.40503 52.886704 -52.583366 99.830266 111.41321 -390.40503 0 1832000 -390.40553 -390.40553 -16.134801 -68.06282 -18.620258 38.278676 -390.40553 0 1832100 -390.40558 -390.40558 1.7635981 -1.8904712 2.8451033 4.3361622 -390.40558 0 1832200 -390.40559 -390.40559 0.11119421 0.11465576 0.1691744 0.049752453 -390.40559 0 1832300 -390.40559 -390.40559 -0.080546426 -0.073960019 -0.15881754 -0.0088617148 -390.40559 0 1832400 -390.40559 -390.40559 -0.13865709 -1.1299829 0.12845548 0.58555611 -390.40559 0 1832500 -390.40559 -390.40559 0.19937077 -0.060424321 0.51402375 0.14451288 -390.40559 0 1832600 -390.40559 -390.40559 -0.61306478 -0.6924958 -0.36193092 -0.78476763 -390.40559 0 1832700 -390.40559 -390.40559 0.00870913 -0.0040473312 0.018846906 0.011327815 -390.40559 0 1832800 -390.40559 -390.40559 0.01916382 0.080866155 -0.021076762 -0.0022979339 -390.40559 0 1832868 -390.40559 -390.40559 -0.0038150524 0.038361682 0.0052878952 -0.055094734 -390.40559 0 Loop time of 0.721763 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401920131 -390.405588722 -390.405588722 Force two-norm initial, final = 0.579113 8.20084e-05 Force max component initial, final = 0.534892 6.64952e-05 Final line search alpha, max atom move = 1 6.64952e-05 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56027 | 0.56027 | 0.56027 | 0.0 | 77.63 Neigh | 0.061178 | 0.061178 | 0.061178 | 0.0 | 8.48 Comm | 0.026443 | 0.026443 | 0.026443 | 0.0 | 3.66 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.13 Other | | 0.07272 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832868 -390.43684 -390.43684 -239.63254 -107.25365 -51.101937 -560.54205 -390.43684 0 1832900 -390.44074 -390.44074 9.8278263 0.80566471 10.703324 17.97449 -390.44074 0 1833000 -390.44112 -390.44112 6.9962024 5.1867007 7.3854268 8.4164796 -390.44112 0 1833100 -390.44116 -390.44116 0.59159373 1.070413 1.6471017 -0.94273346 -390.44116 0 1833200 -390.44116 -390.44116 -0.87458501 -0.9918586 -1.4229482 -0.20894827 -390.44116 0 1833300 -390.44116 -390.44116 0.42222888 0.47237973 0.92679053 -0.13248362 -390.44116 0 1833400 -390.44116 -390.44116 0.0056374065 -0.092204439 0.024639571 0.084477087 -390.44116 0 1833500 -390.44116 -390.44116 -0.16866566 -0.37067669 -0.17672876 0.04140848 -390.44116 0 1833600 -390.44116 -390.44116 -0.065922302 -0.049181062 -0.074438626 -0.074147217 -390.44116 0 1833700 -390.44116 -390.44116 -0.00029307343 -0.002867611 0.0014132511 0.00057513967 -390.44116 0 1833800 -390.44116 -390.44116 -9.7944219e-06 -1.6176698e-05 0.00014428771 -0.00015749428 -390.44116 0 1833900 -390.44116 -390.44116 -9.0455106e-07 -3.1436971e-06 1.2030933e-06 -7.7304935e-07 -390.44116 0 1834000 -390.44116 -390.44116 4.8909307e-09 4.3609936e-09 3.927092e-08 -2.8959122e-08 -390.44116 0 1834100 -390.44116 -390.44116 -6.4381203e-10 1.5547703e-09 5.0637269e-09 -8.5499333e-09 -390.44116 0 1834195 -390.44116 -390.44116 -3.5518762e-10 -1.1770929e-09 1.1139536e-09 -1.0024236e-09 -390.44116 0 Loop time of 0.990762 on 1 procs for 1327 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436843855 -390.441162405 -390.441162405 Force two-norm initial, final = 0.711051 3.01892e-12 Force max component initial, final = 0.676027 1.41881e-12 Final line search alpha, max atom move = 1 1.41881e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78917 | 0.78917 | 0.78917 | 0.0 | 79.65 Neigh | 0.05988 | 0.05988 | 0.05988 | 0.0 | 6.04 Comm | 0.035038 | 0.035038 | 0.035038 | 0.0 | 3.54 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.14 Other | | 0.1051 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834195 -390.47496 -390.47496 -223.00462 -83.522076 -35.840403 -549.65139 -390.47496 0 1834200 -390.47654 -390.47654 421.65758 38.672281 430.2555 796.04497 -390.47654 0 1834300 -390.47897 -390.47897 -24.284036 -24.837979 -68.458045 20.443914 -390.47897 0 1834400 -390.47907 -390.47907 0.48662364 0.52886413 0.6162824 0.31472438 -390.47907 0 1834500 -390.47907 -390.47907 1.8118686 2.0250333 1.6916945 1.718878 -390.47907 0 1834600 -390.47907 -390.47907 -0.010467655 0.11682531 -0.12632891 -0.021899362 -390.47907 0 1834700 -390.47907 -390.47907 0.033816395 0.030299882 0.07083184 0.00031746249 -390.47907 0 1834800 -390.47907 -390.47907 -0.012927819 -0.0079374826 -0.012845573 -0.018000402 -390.47907 0 1834900 -390.47907 -390.47907 0.0016682845 -0.0018800254 -0.00011538257 0.0070002615 -390.47907 0 1834937 -390.47907 -390.47907 0.00016422703 -0.00022665566 0.0011602532 -0.00044091645 -390.47907 0 Loop time of 0.583599 on 1 procs for 742 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474957267 -390.479070301 -390.479070301 Force two-norm initial, final = 0.690977 2.57912e-06 Force max component initial, final = 0.662597 1.39791e-06 Final line search alpha, max atom move = 1 1.39791e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44984 | 0.44984 | 0.44984 | 0.0 | 77.08 Neigh | 0.052201 | 0.052201 | 0.052201 | 0.0 | 8.94 Comm | 0.021556 | 0.021556 | 0.021556 | 0.0 | 3.69 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.13 Other | | 0.05908 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 153 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834937 -390.50992 -390.50992 -190.54136 -68.885087 -22.463536 -480.27546 -390.50992 0 1835000 -390.5128 -390.5128 -29.34091 -32.364976 -57.864011 2.2062587 -390.5128 0 1835100 -390.51302 -390.51302 -8.4228957 -0.58497831 -19.154418 -5.5292912 -390.51302 0 1835200 -390.51305 -390.51305 -1.4695349 -7.7013284 -4.8157032 8.1084269 -390.51305 0 1835300 -390.51306 -390.51306 0.8001007 0.67352529 1.2830419 0.44373489 -390.51306 0 1835400 -390.51306 -390.51306 -0.028275331 0.016697278 -0.081300445 -0.020222826 -390.51306 0 1835500 -390.51306 -390.51306 -0.1185549 -0.2351087 -0.14834155 0.027785561 -390.51306 0 1835600 -390.51306 -390.51306 -0.0016382544 0.018687734 -0.023594152 -8.3446789e-06 -390.51306 0 1835700 -390.51306 -390.51306 0.00054414057 0.00053305228 0.00050407965 0.00059528977 -390.51306 0 1835800 -390.51306 -390.51306 4.4107504e-07 1.6556904e-06 -1.047873e-06 7.154077e-07 -390.51306 0 1835900 -390.51306 -390.51306 -2.9919488e-09 5.6053953e-08 9.8323671e-08 -1.6335347e-07 -390.51306 0 1835966 -390.51306 -390.51306 -5.1004246e-08 5.459962e-09 -6.0702874e-09 -1.5240241e-07 -390.51306 0 Loop time of 0.778424 on 1 procs for 1029 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509923635 -390.513055709 -390.513055709 Force two-norm initial, final = 0.601687 1.87116e-10 Force max component initial, final = 0.578759 1.83711e-10 Final line search alpha, max atom move = 1 1.83711e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59165 | 0.59165 | 0.59165 | 0.0 | 76.01 Neigh | 0.078337 | 0.078337 | 0.078337 | 0.0 | 10.06 Comm | 0.02925 | 0.02925 | 0.02925 | 0.0 | 3.76 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.14 Other | | 0.07789 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 223 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835966 -390.5353 -390.5353 -149.01081 -54.380503 -42.320359 -350.33156 -390.5353 0 1836000 -390.53669 -390.53669 -25.527326 -27.23725 -42.434467 -6.9102601 -390.53669 0 1836100 -390.5369 -390.5369 -3.624444 -2.5305697 -9.596585 1.2538226 -390.5369 0 1836200 -390.53691 -390.53691 -0.27980977 -0.13712866 -0.31383316 -0.38846749 -390.53691 0 1836300 -390.53691 -390.53691 0.34172633 0.41210771 0.39426173 0.21880954 -390.53691 0 1836400 -390.53691 -390.53691 -2.131522 -2.0571805 -3.1203697 -1.2170159 -390.53691 0 1836500 -390.53691 -390.53691 0.3828786 0.3111118 0.51775748 0.31976652 -390.53691 0 1836600 -390.53691 -390.53691 0.0084044281 -0.0041707683 0.019921536 0.0094625168 -390.53691 0 1836700 -390.53691 -390.53691 0.00033734504 0.00084338847 0.00022535124 -5.6704598e-05 -390.53691 0 1836749 -390.53691 -390.53691 -3.9708631e-05 -3.192616e-05 -4.4130888e-05 -4.3068847e-05 -390.53691 0 Loop time of 0.592083 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535297533 -390.536911245 -390.536911245 Force two-norm initial, final = 0.442197 8.39116e-08 Force max component initial, final = 0.422025 5.31463e-08 Final line search alpha, max atom move = 1 5.31463e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46814 | 0.46814 | 0.46814 | 0.0 | 79.07 Neigh | 0.039004 | 0.039004 | 0.039004 | 0.0 | 6.59 Comm | 0.021238 | 0.021238 | 0.021238 | 0.0 | 3.59 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.14 Other | | 0.06269 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836749 -390.54663 -390.54663 -135.81191 -112.01623 -88.701684 -206.71781 -390.54663 0 1836800 -390.54707 -390.54707 -14.004623 -23.029125 2.9312442 -21.915988 -390.54707 0 1836900 -390.5471 -390.5471 9.8956475 9.6116442 10.277721 9.7975776 -390.5471 0 1837000 -390.54711 -390.54711 0.025974034 0.032679053 0.12330998 -0.078066927 -390.54711 0 1837100 -390.54711 -390.54711 0.083874977 0.10474026 0.13354963 0.013335043 -390.54711 0 1837200 -390.54711 -390.54711 -0.077056797 -0.031928931 -0.036113656 -0.1631278 -390.54711 0 1837300 -390.54711 -390.54711 -0.019639315 -0.0053390127 -0.025165324 -0.028413608 -390.54711 0 1837400 -390.54711 -390.54711 -0.043398843 -0.051172834 -0.0064975898 -0.072526106 -390.54711 0 1837500 -390.54711 -390.54711 -0.0081841732 -0.026030283 -0.0094052231 0.010882987 -390.54711 0 1837600 -390.54711 -390.54711 -0.0035388283 -0.0097364889 0.00095424869 -0.0018342447 -390.54711 0 1837617 -390.54711 -390.54711 0.0065422941 0.012277025 0.0046904203 0.0026594368 -390.54711 0 Loop time of 0.634731 on 1 procs for 868 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.546633259 -390.547110089 -390.547110089 Force two-norm initial, final = 0.308262 1.66556e-05 Force max component initial, final = 0.248957 1.47832e-05 Final line search alpha, max atom move = 1 1.47832e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50594 | 0.50594 | 0.50594 | 0.0 | 79.71 Neigh | 0.038087 | 0.038087 | 0.038087 | 0.0 | 6.00 Comm | 0.022616 | 0.022616 | 0.022616 | 0.0 | 3.56 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.15 Other | | 0.06698 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837617 -390.54286 -390.54286 -49.527674 -84.8048 -59.187111 -4.5911099 -390.54286 0 1837700 -390.54287 -390.54287 -0.030432914 -0.031247593 -0.020457216 -0.039593933 -390.54287 0 1837800 -390.54287 -390.54287 0.011549638 0.025079946 0.021608679 -0.012039713 -390.54287 0 1837900 -390.54287 -390.54287 0.015356941 0.019095286 0.0053046574 0.02167088 -390.54287 0 1838000 -390.54287 -390.54287 -0.00056841424 0.0006535719 -0.0022171352 -0.00014167942 -390.54287 0 1838006 -390.54287 -390.54287 0.0036276414 0.0023518346 0.0067947347 0.0017363549 -390.54287 0 Loop time of 0.268611 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.542858244 -390.542867508 -390.542867508 Force two-norm initial, final = 0.124914 8.94502e-06 Force max component initial, final = 0.102116 8.18164e-06 Final line search alpha, max atom move = 1 8.18164e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22709 | 0.22709 | 0.22709 | 0.0 | 84.54 Neigh | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 0.91 Comm | 0.008944 | 0.008944 | 0.008944 | 0.0 | 3.33 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.15 Other | | 0.02964 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838006 -390.52496 -390.52496 36.958534 -49.522924 -24.906448 185.30497 -390.52496 0 1838100 -390.52549 -390.52549 2.2078217 -2.1109353 1.5991801 7.1352203 -390.52549 0 1838200 -390.52549 -390.52549 1.3559955 1.4985412 1.3673428 1.2021024 -390.52549 0 1838300 -390.52549 -390.52549 -0.38464979 -0.46880254 -0.098561083 -0.58658574 -390.52549 0 1838400 -390.52549 -390.52549 0.010903467 0.018036232 0.064674493 -0.050000324 -390.52549 0 1838500 -390.52549 -390.52549 0.0028599754 0.019671835 0.03052345 -0.041615358 -390.52549 0 1838600 -390.52549 -390.52549 -0.012631364 -0.015687248 0.010463818 -0.032670663 -390.52549 0 1838700 -390.52549 -390.52549 -0.0015848469 -0.00077829241 -0.000453314 -0.0035229341 -390.52549 0 1838800 -390.52549 -390.52549 -1.4982354e-05 7.676794e-07 -9.1474181e-06 -3.6567324e-05 -390.52549 0 1838900 -390.52549 -390.52549 -1.8467435e-06 -2.0168078e-06 -1.8119894e-06 -1.7114333e-06 -390.52549 0 1839000 -390.52549 -390.52549 -3.3088272e-07 -1.37188e-07 -6.0437158e-07 -2.5108858e-07 -390.52549 0 1839059 -390.52549 -390.52549 -4.12664e-09 -3.4130722e-09 -4.1696189e-09 -4.797229e-09 -390.52549 0 Loop time of 0.723491 on 1 procs for 1053 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524958683 -390.525490987 -390.525490987 Force two-norm initial, final = 0.243071 1.05845e-11 Force max component initial, final = 0.223122 5.775e-12 Final line search alpha, max atom move = 1 5.775e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60021 | 0.60021 | 0.60021 | 0.0 | 82.96 Neigh | 0.018574 | 0.018574 | 0.018574 | 0.0 | 2.57 Comm | 0.024637 | 0.024637 | 0.024637 | 0.0 | 3.41 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.15 Other | | 0.07879 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839059 -390.49783 -390.49783 100.6831 -15.655277 -1.1595459 318.86411 -390.49783 0 1839100 -390.49919 -390.49919 34.166303 8.3917915 1.1945226 92.912594 -390.49919 0 1839200 -390.49928 -390.49928 -0.86155454 -0.84580172 -0.20357457 -1.5352873 -390.49928 0 1839300 -390.49928 -390.49928 0.19715003 0.064581941 0.23273526 0.29413289 -390.49928 0 1839400 -390.49928 -390.49928 0.030740024 -0.040261493 0.064570453 0.067911112 -390.49928 0 1839500 -390.49928 -390.49928 0.036965263 0.038686451 0.0078750777 0.064334261 -390.49928 0 1839600 -390.49928 -390.49928 0.014991367 -0.024485468 0.040557848 0.028901721 -390.49928 0 1839700 -390.49928 -390.49928 -0.03139321 -0.070869021 -0.033373715 0.010063107 -390.49928 0 1839800 -390.49928 -390.49928 -0.022790526 -0.027762482 -0.025705707 -0.014903389 -390.49928 0 1839900 -390.49928 -390.49928 0.0025390813 0.0031460762 0.0032378424 0.0012333255 -390.49928 0 1840000 -390.49928 -390.49928 0.0026374141 0.0043340236 0.0029191952 0.00065902354 -390.49928 0 1840100 -390.49928 -390.49928 0.0057130963 0.0054268141 0.010765414 0.00094706123 -390.49928 0 1840200 -390.49928 -390.49928 0.00014177022 0.00087398859 -0.00043948038 -9.1975331e-06 -390.49928 0 1840216 -390.49928 -390.49928 0.00096452455 0.0012293571 0.00079691735 0.00086729924 -390.49928 0 Loop time of 0.836486 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497826684 -390.499283529 -390.499283529 Force two-norm initial, final = 0.400325 2.0543e-06 Force max component initial, final = 0.383963 1.4808e-06 Final line search alpha, max atom move = 1 1.4808e-06 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68122 | 0.68122 | 0.68122 | 0.0 | 81.44 Neigh | 0.034195 | 0.034195 | 0.034195 | 0.0 | 4.09 Comm | 0.02898 | 0.02898 | 0.02898 | 0.0 | 3.46 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.14 Other | | 0.09071 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840216 -390.46713 -390.46713 136.90478 26.440135 6.6158663 377.65833 -390.46713 0 1840300 -390.4693 -390.4693 -37.426426 -35.52715 -47.6196 -29.132529 -390.4693 0 1840400 -390.46935 -390.46935 3.163464 -1.3391371 5.0784829 5.7510463 -390.46935 0 1840500 -390.46935 -390.46935 0.013181278 0.049030418 -0.059710248 0.050223664 -390.46935 0 1840600 -390.46935 -390.46935 0.23847935 0.35911351 0.27556791 0.080756614 -390.46935 0 1840700 -390.46935 -390.46935 -0.060501781 -0.099058672 -0.06504001 -0.017406662 -390.46935 0 1840800 -390.46935 -390.46935 0.015866951 0.028632638 0.011539734 0.0074284805 -390.46935 0 1840900 -390.46935 -390.46935 0.00057084712 -0.0071629316 0.0026801452 0.0061953277 -390.46935 0 1840931 -390.46935 -390.46935 0.0052908865 0.0055496041 0.0053724132 0.0049506421 -390.46935 0 Loop time of 0.526228 on 1 procs for 715 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46712666 -390.469348293 -390.469348293 Force two-norm initial, final = 0.476014 1.20974e-05 Force max component initial, final = 0.454837 6.68614e-06 Final line search alpha, max atom move = 1 6.68614e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4145 | 0.4145 | 0.4145 | 0.0 | 78.77 Neigh | 0.037327 | 0.037327 | 0.037327 | 0.0 | 7.09 Comm | 0.018855 | 0.018855 | 0.018855 | 0.0 | 3.58 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.14 Other | | 0.05466 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840931 -390.43785 -390.43785 157.28864 73.072537 11.736765 387.05663 -390.43785 0 1841000 -390.44008 -390.44008 14.487578 33.740409 19.627273 -9.9049468 -390.44008 0 1841100 -390.44019 -390.44019 4.5356241 13.559376 0.64791616 -0.60041979 -390.44019 0 1841200 -390.44021 -390.44021 -2.5816072 -4.5537359 -2.6487287 -0.54235706 -390.44021 0 1841300 -390.44021 -390.44021 0.72644345 0.089775935 0.66945207 1.4201024 -390.44021 0 1841400 -390.44021 -390.44021 0.0057859989 0.0023199821 -0.022322708 0.037360722 -390.44021 0 1841500 -390.44021 -390.44021 -0.046381368 -0.099415337 -0.040346033 0.00061726551 -390.44021 0 1841600 -390.44021 -390.44021 0.0013295711 0.013901278 -0.0021407614 -0.0077718028 -390.44021 0 1841700 -390.44021 -390.44021 -0.017139735 -0.011436541 -0.030824021 -0.0091586442 -390.44021 0 1841800 -390.44021 -390.44021 -0.0032011973 -0.0040360975 0.00028743409 -0.0058549284 -390.44021 0 1841900 -390.44021 -390.44021 -0.0015094473 -0.0020800339 -0.0033123753 0.00086406739 -390.44021 0 1842000 -390.44021 -390.44021 8.0316523e-05 1.3213006e-05 0.00028080438 -5.3067814e-05 -390.44021 0 1842100 -390.44021 -390.44021 2.3208378e-05 2.4625729e-05 0.00014460363 -9.9604222e-05 -390.44021 0 1842200 -390.44021 -390.44021 1.2706413e-07 -6.8551195e-08 3.4435328e-07 1.0539032e-07 -390.44021 0 1842300 -390.44021 -390.44021 7.7239963e-08 1.7151272e-07 1.1431708e-07 -5.4109904e-08 -390.44021 0 1842400 -390.44021 -390.44021 -1.8071525e-09 -2.5630404e-09 3.9037415e-10 -3.2487914e-09 -390.44021 0 1842500 -390.44021 -390.44021 6.3407922e-09 3.3148786e-09 9.4159452e-09 6.2915527e-09 -390.44021 0 1842515 -390.44021 -390.44021 -6.3613214e-09 -3.953487e-10 -1.6492893e-09 -1.7039326e-08 -390.44021 0 Loop time of 1.12319 on 1 procs for 1584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437845191 -390.440205965 -390.440205965 Force two-norm initial, final = 0.495483 2.11237e-11 Force max component initial, final = 0.466265 2.05225e-11 Final line search alpha, max atom move = 1 2.05225e-11 Iterations, force evaluations = 1584 3168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89038 | 0.89038 | 0.89038 | 0.0 | 79.27 Neigh | 0.074893 | 0.074893 | 0.074893 | 0.0 | 6.67 Comm | 0.040001 | 0.040001 | 0.040001 | 0.0 | 3.56 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.03 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.14 Other | | 0.1159 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 207 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842515 -390.46398 -390.46398 -193.54763 -55.611027 -120.67437 -404.35749 -390.46398 0 1842600 -390.46607 -390.46607 2.1484579 -3.6913035 4.6107444 5.5259326 -390.46607 0 1842700 -390.46615 -390.46615 1.0872272 1.2029001 1.2421634 0.81661823 -390.46615 0 1842800 -390.46616 -390.46616 -0.92638501 -1.1463852 -0.99286304 -0.63990681 -390.46616 0 1842900 -390.46616 -390.46616 -0.16680417 -0.3047264 -0.19881111 0.003124996 -390.46616 0 1843000 -390.46616 -390.46616 0.11556979 0.035824516 0.24430434 0.06658052 -390.46616 0 1843100 -390.46616 -390.46616 0.21167369 0.53496555 -1.043191 1.1432465 -390.46616 0 1843200 -390.46616 -390.46616 -0.011092303 0.046047281 0.036826406 -0.1161506 -390.46616 0 1843300 -390.46616 -390.46616 -0.035832347 -0.0191405 -0.049185829 -0.039170712 -390.46616 0 1843400 -390.46616 -390.46616 -0.0096464002 0.0017740832 -0.016238099 -0.014475185 -390.46616 0 1843500 -390.46616 -390.46616 -0.0056773946 -0.017389511 -0.0044744432 0.0048317707 -390.46616 0 1843600 -390.46616 -390.46616 -0.025082182 -0.022014018 -0.028881525 -0.024351003 -390.46616 0 1843695 -390.46616 -390.46616 9.9355408e-05 0.0018914741 -0.0016210507 2.7642883e-05 -390.46616 0 Loop time of 0.84573 on 1 procs for 1180 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463982725 -390.466160706 -390.466160706 Force two-norm initial, final = 0.527649 4.71799e-06 Force max component initial, final = 0.487251 2.27829e-06 Final line search alpha, max atom move = 1 2.27829e-06 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68639 | 0.68639 | 0.68639 | 0.0 | 81.16 Neigh | 0.039582 | 0.039582 | 0.039582 | 0.0 | 4.68 Comm | 0.029344 | 0.029344 | 0.029344 | 0.0 | 3.47 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.03 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.14 Other | | 0.08905 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843695 -390.4378 -390.4378 171.90061 119.42421 26.095927 370.18168 -390.4378 0 1843700 -390.43879 -390.43879 -234.0503 -470.65963 -237.52335 6.032094 -390.43879 0 1843800 -390.43991 -390.43991 -0.18238653 -0.025013458 -0.94245128 0.42030515 -390.43991 0 1843900 -390.43994 -390.43994 -0.67665481 1.254364 -3.6919137 0.4075853 -390.43994 0 1844000 -390.43994 -390.43994 0.81046339 0.42735896 -0.13017393 2.1342052 -390.43994 0 1844100 -390.43994 -390.43994 -0.55572721 -0.785109 -0.0022678651 -0.87980476 -390.43994 0 1844200 -390.43995 -390.43995 -0.16535307 -0.36755426 -0.13631805 0.0078131031 -390.43995 0 1844300 -390.43995 -390.43995 -0.045227933 -0.054796959 -0.04497913 -0.03590771 -390.43995 0 1844400 -390.43995 -390.43995 -0.010670865 0.059430819 -0.0231287 -0.068314714 -390.43995 0 1844496 -390.43995 -390.43995 -0.031174439 -0.02480186 -0.039969387 -0.02875207 -390.43995 0 Loop time of 0.594872 on 1 procs for 801 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437802801 -390.439945091 -390.439945091 Force two-norm initial, final = 0.487608 7.25088e-05 Force max component initial, final = 0.445931 4.81723e-05 Final line search alpha, max atom move = 1 4.81723e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4614 | 0.4614 | 0.4614 | 0.0 | 77.56 Neigh | 0.050532 | 0.050532 | 0.050532 | 0.0 | 8.49 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 3.64 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.13 Other | | 0.06032 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844496 -390.41803 -390.41803 185.4474 187.78322 28.133652 340.42532 -390.41803 0 1844500 -390.41827 -390.41827 397.00862 422.1548 258.62455 510.24651 -390.41827 0 1844600 -390.41977 -390.41977 -1.2725024 -2.6675972 0.43636874 -1.5862787 -390.41977 0 1844700 -390.41981 -390.41981 5.8929397 3.1858746 -12.751231 27.244175 -390.41981 0 1844800 -390.41982 -390.41982 0.10618071 0.089527955 -0.25523672 0.4842509 -390.41982 0 1844900 -390.41982 -390.41982 0.030528719 0.047238217 0.15794331 -0.11359537 -390.41982 0 1845000 -390.41982 -390.41982 0.022696383 -0.11691938 -0.0089914996 0.19400003 -390.41982 0 1845100 -390.41982 -390.41982 -0.0052603184 -0.018173618 0.014924378 -0.012531714 -390.41982 0 1845200 -390.41982 -390.41982 -0.0055587602 -0.0043212636 -0.0072540543 -0.0051009627 -390.41982 0 1845300 -390.41982 -390.41982 6.7096804e-05 8.4953869e-05 0.0002617123 -0.00014537576 -390.41982 0 1845400 -390.41982 -390.41982 0.00047249215 0.00059409575 0.00063275978 0.00019062092 -390.41982 0 1845500 -390.41982 -390.41982 2.0814023e-05 6.1598205e-05 -1.2007091e-06 2.0445735e-06 -390.41982 0 1845600 -390.41982 -390.41982 -7.1313248e-06 -3.7774581e-06 -1.1901754e-05 -5.7147621e-06 -390.41982 0 1845700 -390.41982 -390.41982 3.1164083e-08 3.2683122e-08 3.3038228e-08 2.7770898e-08 -390.41982 0 1845772 -390.41982 -390.41982 -4.1498754e-09 -3.929063e-09 -2.1768737e-09 -6.3436896e-09 -390.41982 0 Loop time of 0.919613 on 1 procs for 1276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.418028137 -390.41981705 -390.41981705 Force two-norm initial, final = 0.484039 1.05705e-11 Force max component initial, final = 0.410213 7.64394e-12 Final line search alpha, max atom move = 1 7.64394e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73626 | 0.73626 | 0.73626 | 0.0 | 80.06 Neigh | 0.053158 | 0.053158 | 0.053158 | 0.0 | 5.78 Comm | 0.032575 | 0.032575 | 0.032575 | 0.0 | 3.54 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.14 Other | | 0.09608 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845772 -390.40493 -390.40493 124.31924 105.4654 3.4035973 264.08871 -390.40493 0 1845800 -390.40583 -390.40583 38.230255 57.631887 -49.617479 106.67636 -390.40583 0 1845900 -390.40603 -390.40603 -21.395069 -36.148024 -11.445513 -16.59167 -390.40603 0 1846000 -390.40604 -390.40604 -0.36733882 0.92856651 -2.2611301 0.23054716 -390.40604 0 1846100 -390.40604 -390.40604 0.2022994 0.57524134 0.10074262 -0.069085757 -390.40604 0 1846200 -390.40604 -390.40604 0.13040738 0.082766042 0.22198558 0.086470524 -390.40604 0 1846300 -390.40604 -390.40604 -0.067639192 -0.67748543 -0.15203394 0.6266018 -390.40604 0 1846400 -390.40604 -390.40604 -0.047143386 -0.17828313 -0.048511179 0.085364145 -390.40604 0 1846415 -390.40604 -390.40604 0.042767802 0.029815509 0.097053574 0.0014343227 -390.40604 0 Loop time of 0.465689 on 1 procs for 643 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404934065 -390.406041514 -390.406041514 Force two-norm initial, final = 0.353718 0.000132342 Force max component initial, final = 0.318332 0.000117032 Final line search alpha, max atom move = 1 0.000117032 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36388 | 0.36388 | 0.36388 | 0.0 | 78.14 Neigh | 0.036057 | 0.036057 | 0.036057 | 0.0 | 7.74 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 3.64 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.16 Other | | 0.04795 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846415 -390.39579 -390.39579 120.52337 132.52148 3.4035869 225.64504 -390.39579 0 1846500 -390.39652 -390.39652 -45.701377 -56.788182 -44.25867 -36.057279 -390.39652 0 1846600 -390.39658 -390.39658 -3.5862855 -2.1524526 -6.6138791 -1.9925246 -390.39658 0 1846700 -390.39659 -390.39659 -9.1928289 -7.1925328 -12.89824 -7.4877144 -390.39659 0 1846800 -390.39659 -390.39659 0.35219147 0.55282894 -0.060951784 0.56469726 -390.39659 0 1846900 -390.39659 -390.39659 0.078231593 0.036524806 -0.085969296 0.28413927 -390.39659 0 1847000 -390.39659 -390.39659 0.22216497 -0.48722299 0.60713059 0.54658731 -390.39659 0 1847100 -390.39659 -390.39659 -0.010912377 -0.027698363 0.00064447786 -0.005683246 -390.39659 0 1847200 -390.39659 -390.39659 0.00022147542 0.002458957 0.0020650635 -0.0038595943 -390.39659 0 1847300 -390.39659 -390.39659 0.038145284 0.037301159 0.062654432 0.01448026 -390.39659 0 1847400 -390.39659 -390.39659 -8.6686622e-05 -2.8511152e-05 -0.00038634493 0.00015479622 -390.39659 0 1847452 -390.39659 -390.39659 0.00033949149 0.00031829748 0.00030542352 0.00039475348 -390.39659 0 Loop time of 0.762503 on 1 procs for 1037 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.395791273 -390.396594262 -390.396594262 Force two-norm initial, final = 0.322644 8.35032e-07 Force max component initial, final = 0.27206 4.75942e-07 Final line search alpha, max atom move = 1 4.75942e-07 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60914 | 0.60914 | 0.60914 | 0.0 | 79.89 Neigh | 0.045226 | 0.045226 | 0.045226 | 0.0 | 5.93 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 3.55 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.14 Other | | 0.07979 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847452 -390.39175 -390.39175 113.06787 142.26727 8.0604422 188.8759 -390.39175 0 1847500 -390.39209 -390.39209 -18.040957 -29.416639 14.939927 -39.646159 -390.39209 0 1847600 -390.3922 -390.3922 10.632765 13.417664 7.143936 11.336694 -390.3922 0 1847700 -390.39221 -390.39221 -14.489971 -14.990432 -10.56371 -17.91577 -390.39221 0 1847800 -390.39221 -390.39221 0.11540798 0.063028391 0.019887592 0.26330797 -390.39221 0 1847900 -390.39221 -390.39221 -0.079371892 -0.32938632 0.3804786 -0.28920795 -390.39221 0 1848000 -390.39221 -390.39221 0.12822684 0.062988412 0.36139187 -0.039699758 -390.39221 0 1848100 -390.39221 -390.39221 -0.049738768 -0.059640478 -0.0595883 -0.029987527 -390.39221 0 1848125 -390.39221 -390.39221 0.0085541666 -0.011468965 0.034355185 0.0027762802 -390.39221 0 Loop time of 0.517548 on 1 procs for 673 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391745989 -390.392213928 -390.392213928 Force two-norm initial, final = 0.289036 4.64744e-05 Force max component initial, final = 0.227782 4.14461e-05 Final line search alpha, max atom move = 1 4.14461e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39825 | 0.39825 | 0.39825 | 0.0 | 76.95 Neigh | 0.045876 | 0.045876 | 0.045876 | 0.0 | 8.86 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 3.69 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.13 Other | | 0.05345 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848125 -390.3896 -390.3896 48.978525 12.086449 5.4477857 129.40134 -390.3896 0 1848200 -390.38971 -390.38971 14.494941 11.156616 19.759337 12.568869 -390.38971 0 1848300 -390.38973 -390.38973 -2.7897323 0.46664494 -10.584556 1.7487145 -390.38973 0 1848400 -390.38974 -390.38974 -0.48116141 1.8592085 -5.4564303 2.1537376 -390.38974 0 1848500 -390.38974 -390.38974 -0.085312216 -0.19357192 0.14962197 -0.2119867 -390.38974 0 1848600 -390.38974 -390.38974 0.024615891 -0.76411772 2.0678946 -1.2299292 -390.38974 0 1848700 -390.38974 -390.38974 -0.076891634 -0.018145364 -0.15854677 -0.053982766 -390.38974 0 1848800 -390.38974 -390.38974 -0.024658596 -0.14693344 0.11330442 -0.040346769 -390.38974 0 1848830 -390.38974 -390.38974 -0.016610564 -0.026855491 0.007741942 -0.030718142 -390.38974 0 Loop time of 0.525097 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389599537 -390.389741275 -390.389741275 Force two-norm initial, final = 0.158058 7.24525e-05 Force max component initial, final = 0.156097 3.70509e-05 Final line search alpha, max atom move = 1 3.70509e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41138 | 0.41138 | 0.41138 | 0.0 | 78.34 Neigh | 0.039701 | 0.039701 | 0.039701 | 0.0 | 7.56 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 3.73 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.14 Other | | 0.05357 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848830 -390.38779 -390.38779 39.933998 21.939025 7.3050713 90.557899 -390.38779 0 1848900 -390.38784 -390.38784 -1.5919861 -1.9217881 -0.67132222 -2.182848 -390.38784 0 1849000 -390.38785 -390.38785 5.6570921 5.514096 7.7169435 3.7402368 -390.38785 0 1849100 -390.38786 -390.38786 -0.38510254 -0.20152422 -0.92210325 -0.031680152 -390.38786 0 1849200 -390.38786 -390.38786 -0.33298622 -0.21960273 -0.42440894 -0.35494699 -390.38786 0 1849300 -390.38786 -390.38786 -0.0066696066 -0.10850702 0.27713005 -0.18863185 -390.38786 0 1849400 -390.38786 -390.38786 0.065653515 0.11306089 0.097405835 -0.013506183 -390.38786 0 1849500 -390.38786 -390.38786 0.22975238 0.12574174 0.38827702 0.17523836 -390.38786 0 1849600 -390.38786 -390.38786 0.0022257476 0.0055417378 -0.0044668053 0.0056023102 -390.38786 0 1849700 -390.38786 -390.38786 0.0005324717 -0.0035433013 0.0041828459 0.00095787048 -390.38786 0 1849800 -390.38786 -390.38786 0.0012424935 0.0058156957 -0.0038118163 0.0017236012 -390.38786 0 1849900 -390.38786 -390.38786 0.0031058579 0.0068663288 0.0025675652 -0.00011632038 -390.38786 0 1850000 -390.38786 -390.38786 0.00045602024 -0.00059501249 0.00049805205 0.0014650212 -390.38786 0 1850100 -390.38786 -390.38786 0.00049398008 0.0010469234 0.00083891165 -0.00040389482 -390.38786 0 1850200 -390.38786 -390.38786 0.00043551069 0.00067850201 0.00047278092 0.00015524913 -390.38786 0 1850300 -390.38786 -390.38786 4.3978752e-05 -4.1618507e-05 0.00012092245 5.2632317e-05 -390.38786 0 1850400 -390.38786 -390.38786 5.1118216e-08 1.6041176e-07 -2.0609998e-07 1.9904286e-07 -390.38786 0 1850500 -390.38786 -390.38786 2.5885995e-08 4.9660666e-08 2.3173344e-08 4.8239766e-09 -390.38786 0 1850538 -390.38786 -390.38786 -1.7138741e-09 -1.9067438e-09 -5.2346726e-10 -2.7114111e-09 -390.38786 0 Loop time of 1.19674 on 1 procs for 1708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.387793449 -390.387856761 -390.387856761 Force two-norm initial, final = 0.113229 6.06117e-12 Force max component initial, final = 0.109252 3.27105e-12 Final line search alpha, max atom move = 1 3.27105e-12 Iterations, force evaluations = 1708 3425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99569 | 0.99569 | 0.99569 | 0.0 | 83.20 Neigh | 0.030204 | 0.030204 | 0.030204 | 0.0 | 2.52 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 3.37 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.15 Other | | 0.1285 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850538 -390.3871 -390.3871 -82.810893 -134.67452 -12.192547 -101.56561 -390.3871 0 1850600 -390.38734 -390.38734 -34.420322 -37.608471 -34.213663 -31.438833 -390.38734 0 1850700 -390.38736 -390.38736 2.5103296 -0.27502067 8.9445675 -1.138558 -390.38736 0 1850800 -390.38737 -390.38737 -3.6074484 -3.1108259 -4.5621063 -3.149413 -390.38737 0 1850900 -390.38737 -390.38737 0.086635108 -0.20123899 0.89274762 -0.43160331 -390.38737 0 1851000 -390.38737 -390.38737 -0.054986936 -0.23480074 0.26055702 -0.19071709 -390.38737 0 1851100 -390.38737 -390.38737 -0.10619138 -0.094977701 -0.092193303 -0.13140314 -390.38737 0 1851200 -390.38737 -390.38737 -0.2439377 -0.4256979 -0.53958803 0.23347283 -390.38737 0 1851300 -390.38737 -390.38737 -0.45565702 -0.017226872 -0.84061117 -0.50913301 -390.38737 0 1851326 -390.38737 -390.38737 0.033011823 -0.026149205 0.057856231 0.067328443 -390.38737 0 Loop time of 0.596354 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.387101486 -390.387367693 -390.387367693 Force two-norm initial, final = 0.208058 0.000112113 Force max component initial, final = 0.162492 8.12226e-05 Final line search alpha, max atom move = 1 8.12226e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47745 | 0.47745 | 0.47745 | 0.0 | 80.06 Neigh | 0.034564 | 0.034564 | 0.034564 | 0.0 | 5.80 Comm | 0.021031 | 0.021031 | 0.021031 | 0.0 | 3.53 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.14 Other | | 0.0623 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851326 -390.39025 -390.39025 -90.301237 -119.95266 -12.075815 -138.87524 -390.39025 0 1851400 -390.39064 -390.39064 -4.726201 -2.3682589 -10.195804 -1.6145403 -390.39064 0 1851500 -390.39065 -390.39065 -2.8185441 -0.78024067 -7.2073393 -0.46805231 -390.39065 0 1851600 -390.39066 -390.39066 0.21806777 0.67503172 -0.73738203 0.71655362 -390.39066 0 1851700 -390.39066 -390.39066 -0.71836243 -0.92195355 -0.3793616 -0.85377216 -390.39066 0 1851800 -390.39066 -390.39066 -0.069450538 -0.30123164 0.36733118 -0.27445115 -390.39066 0 1851900 -390.39066 -390.39066 0.088760801 0.24293969 0.19069597 -0.16735325 -390.39066 0 1852000 -390.39066 -390.39066 0.27938875 0.00076200126 0.41857874 0.41882551 -390.39066 0 1852100 -390.39066 -390.39066 -0.0065589027 -0.0011526992 -0.018790205 0.00026619564 -390.39066 0 1852200 -390.39066 -390.39066 -0.0018322665 -0.0016095699 0.0017427462 -0.0056299759 -390.39066 0 1852246 -390.39066 -390.39066 -0.0024142407 0.011502897 -0.010456694 -0.0082889257 -390.39066 0 Loop time of 0.603548 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.390249924 -390.39066494 -390.39066494 Force two-norm initial, final = 0.229495 2.16308e-05 Force max component initial, final = 0.167527 1.38753e-05 Final line search alpha, max atom move = 1 1.38753e-05 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49904 | 0.49904 | 0.49904 | 0.0 | 82.69 Neigh | 0.021014 | 0.021014 | 0.021014 | 0.0 | 3.48 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 3.37 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.14 Other | | 0.06213 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852246 -390.39637 -390.39637 -85.70305 -98.294987 -7.2592115 -151.55495 -390.39637 0 1852300 -390.39703 -390.39703 -0.1798418 -7.1822983 7.865317 -1.2225442 -390.39703 0 1852400 -390.39707 -390.39707 -2.1256146 -3.4192305 -0.36159436 -2.596019 -390.39707 0 1852500 -390.39707 -390.39707 -0.64333147 1.0841779 -3.4605027 0.44633036 -390.39707 0 1852600 -390.39707 -390.39707 -1.8413289 -1.5960559 -2.5311489 -1.3967818 -390.39707 0 1852700 -390.39707 -390.39707 -0.17395973 -0.055773268 -0.38088149 -0.08522445 -390.39707 0 1852800 -390.39707 -390.39707 0.029802343 0.024493288 0.023288298 0.041625442 -390.39707 0 1852900 -390.39707 -390.39707 -0.20954906 -0.12003525 -0.45793044 -0.050681474 -390.39707 0 1852966 -390.39707 -390.39707 -0.00071781233 -0.00079380442 -0.00101065 -0.00034898255 -390.39707 0 Loop time of 0.556673 on 1 procs for 720 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.396365914 -390.397074013 -390.397074013 Force two-norm initial, final = 0.228905 2.37549e-06 Force max component initial, final = 0.182793 1.21864e-06 Final line search alpha, max atom move = 1 1.21864e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4497 | 0.4497 | 0.4497 | 0.0 | 80.78 Neigh | 0.027289 | 0.027289 | 0.027289 | 0.0 | 4.90 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 3.45 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.13 Other | | 0.05958 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852966 -390.40771 -390.40771 -138.72149 -182.96327 -28.481868 -204.71933 -390.40771 0 1853000 -390.40864 -390.40864 -22.165504 -10.080257 -18.289115 -38.12714 -390.40864 0 1853100 -390.40877 -390.40877 -4.6437806 -10.218376 2.2031633 -5.9161288 -390.40877 0 1853200 -390.40879 -390.40879 -4.9867749 -5.6502859 -4.243407 -5.0666319 -390.40879 0 1853300 -390.40879 -390.40879 0.33025579 0.21782049 0.48739917 0.28554773 -390.40879 0 1853400 -390.40879 -390.40879 0.43903914 1.2023155 -1.2232531 1.338055 -390.40879 0 1853500 -390.40879 -390.40879 0.068465586 9.0151947e-05 0.028149251 0.17715736 -390.40879 0 1853600 -390.40879 -390.40879 0.092241977 0.04317971 -0.098397819 0.33194404 -390.40879 0 1853617 -390.40879 -390.40879 -0.0149814 -0.022043384 -0.014625887 -0.0082749283 -390.40879 0 Loop time of 0.494812 on 1 procs for 651 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4077144 -390.408790356 -390.408790356 Force two-norm initial, final = 0.345459 3.72917e-05 Force max component initial, final = 0.246865 2.65782e-05 Final line search alpha, max atom move = 1 2.65782e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39622 | 0.39622 | 0.39622 | 0.0 | 80.08 Neigh | 0.02852 | 0.02852 | 0.02852 | 0.0 | 5.76 Comm | 0.017148 | 0.017148 | 0.017148 | 0.0 | 3.47 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.13 Other | | 0.05213 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853617 -390.42432 -390.42432 -107.79769 -112.27269 -17.586933 -193.53343 -390.42432 0 1853700 -390.42537 -390.42537 1.0726989 -2.2608323 2.2808052 3.1981237 -390.42537 0 1853800 -390.4254 -390.4254 -2.936386 -5.9592694 -3.3573937 0.50750515 -390.4254 0 1853900 -390.4254 -390.4254 -1.1408215 -1.2678216 -1.3354219 -0.8192211 -390.4254 0 1854000 -390.4254 -390.4254 0.13254397 -0.11830283 0.21012709 0.30580765 -390.4254 0 1854100 -390.4254 -390.4254 -0.082186182 0.038627913 -0.12388219 -0.16130427 -390.4254 0 1854200 -390.4254 -390.4254 -0.013108753 -0.023522528 -0.020281509 0.0044777781 -390.4254 0 1854300 -390.4254 -390.4254 -0.011872135 -0.019085654 0.0056038322 -0.022134584 -390.4254 0 1854400 -390.4254 -390.4254 0.020133586 0.03438696 0.01612542 0.0098883783 -390.4254 0 1854401 -390.4254 -390.4254 -0.0036317123 -0.0091515084 0.011242221 -0.01298585 -390.4254 0 Loop time of 0.566663 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424324926 -390.42540486 -390.42540486 Force two-norm initial, final = 0.287228 3.05324e-05 Force max component initial, final = 0.233315 1.56554e-05 Final line search alpha, max atom move = 1 1.56554e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46396 | 0.46396 | 0.46396 | 0.0 | 81.88 Neigh | 0.022335 | 0.022335 | 0.022335 | 0.0 | 3.94 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 3.40 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.15 Other | | 0.06011 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854401 -390.44352 -390.44352 -70.827338 -49.329719 -4.1524261 -158.99987 -390.44352 0 1854500 -390.44448 -390.44448 -7.3709291 -8.3452095 -7.4161793 -6.3513985 -390.44448 0 1854600 -390.44449 -390.44449 0.39181578 0.49219141 0.46628755 0.21696836 -390.44449 0 1854700 -390.44449 -390.44449 0.23417087 0.29355977 0.29942463 0.1095282 -390.44449 0 1854800 -390.44449 -390.44449 0.14368571 -0.1098918 0.26145565 0.27949328 -390.44449 0 1854900 -390.44449 -390.44449 0.094721364 0.043791396 -0.1073959 0.3477686 -390.44449 0 1855000 -390.44449 -390.44449 -0.0075414046 0.0063144466 -0.015395753 -0.013542907 -390.44449 0 1855034 -390.44449 -390.44449 0.06035373 -0.0043208512 0.083724657 0.10165738 -390.44449 0 Loop time of 0.498429 on 1 procs for 633 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.443518401 -390.444489419 -390.444489419 Force two-norm initial, final = 0.220992 0.000159197 Force max component initial, final = 0.191637 0.000122533 Final line search alpha, max atom move = 1 0.000122533 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39301 | 0.39301 | 0.39301 | 0.0 | 78.85 Neigh | 0.034616 | 0.034616 | 0.034616 | 0.0 | 6.95 Comm | 0.017701 | 0.017701 | 0.017701 | 0.0 | 3.55 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.14 Other | | 0.05229 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855034 -390.46279 -390.46279 -74.692684 -26.881978 7.5406704 -204.73675 -390.46279 0 1855100 -390.46399 -390.46399 -25.664539 -26.182943 -9.5597605 -41.250914 -390.46399 0 1855200 -390.46409 -390.46409 -0.76414032 -0.4268798 -0.50727183 -1.3582693 -390.46409 0 1855300 -390.4641 -390.4641 -5.8470328 -0.72253566 -5.84899 -10.969573 -390.4641 0 1855400 -390.46411 -390.46411 0.46507485 0.94232225 0.96946156 -0.51655927 -390.46411 0 1855500 -390.46411 -390.46411 0.42784783 0.42987961 0.56682718 0.28683669 -390.46411 0 1855600 -390.46411 -390.46411 -0.070517236 -0.18617818 0.10786748 -0.133241 -390.46411 0 1855700 -390.46411 -390.46411 -0.066299305 0.20382982 -0.1178755 -0.28485223 -390.46411 0 1855800 -390.46411 -390.46411 0.047048077 -0.15539733 0.29571466 0.00082690202 -390.46411 0 1855900 -390.46411 -390.46411 0.026033994 0.03160101 0.019331685 0.027169285 -390.46411 0 1856000 -390.46411 -390.46411 -0.00050982879 0.0012425109 -0.0019242206 -0.00084777666 -390.46411 0 1856100 -390.46411 -390.46411 -0.0002623221 -0.00031241421 -0.00026048829 -0.00021406381 -390.46411 0 1856200 -390.46411 -390.46411 -5.6402046e-08 5.6195606e-07 -2.4292608e-07 -4.8823612e-07 -390.46411 0 1856277 -390.46411 -390.46411 1.6327156e-10 4.4310654e-09 -6.5737813e-09 2.6325306e-09 -390.46411 0 Loop time of 0.919115 on 1 procs for 1243 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462791231 -390.464114353 -390.464114353 Force two-norm initial, final = 0.263509 2.66325e-11 Force max component initial, final = 0.246729 7.91835e-12 Final line search alpha, max atom move = 1 7.91835e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72342 | 0.72342 | 0.72342 | 0.0 | 78.71 Neigh | 0.067083 | 0.067083 | 0.067083 | 0.0 | 7.30 Comm | 0.032652 | 0.032652 | 0.032652 | 0.0 | 3.55 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.14 Other | | 0.09449 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856277 -390.48266 -390.48266 -45.517632 17.272982 23.232424 -177.0583 -390.48266 0 1856300 -390.48332 -390.48332 27.497706 -21.821734 41.17473 63.140123 -390.48332 0 1856400 -390.48344 -390.48344 4.1410262 -0.4441953 7.6753968 5.1918771 -390.48344 0 1856500 -390.48345 -390.48345 1.2400591 1.7713693 1.6267687 0.3220392 -390.48345 0 1856600 -390.48345 -390.48345 0.52736356 0.60629225 0.79098384 0.1848146 -390.48345 0 1856700 -390.48345 -390.48345 0.041582206 0.011815008 0.14901099 -0.036079384 -390.48345 0 1856800 -390.48345 -390.48345 0.0077566668 0.031984714 0.029652375 -0.038367089 -390.48345 0 1856900 -390.48345 -390.48345 0.0095888154 0.0054829183 0.016630061 0.0066534672 -390.48345 0 1857000 -390.48345 -390.48345 9.6035299e-05 0.00040871849 0.00021241835 -0.00033303094 -390.48345 0 1857017 -390.48345 -390.48345 0.00038666758 0.0014731393 -0.00086971927 0.00055658269 -390.48345 0 Loop time of 0.541005 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482661683 -390.483447238 -390.483447238 Force two-norm initial, final = 0.226385 4.4128e-06 Force max component initial, final = 0.213309 1.77427e-06 Final line search alpha, max atom move = 1 1.77427e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44652 | 0.44652 | 0.44652 | 0.0 | 82.54 Neigh | 0.01788 | 0.01788 | 0.01788 | 0.0 | 3.30 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 3.36 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.14 Other | | 0.05747 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857017 -390.49713 -390.49713 -13.154312 47.013222 39.066634 -125.54279 -390.49713 0 1857100 -390.49734 -390.49734 0.4273535 0.55777408 0.3590768 0.36520964 -390.49734 0 1857200 -390.49735 -390.49735 0.0016785615 -0.18023716 -0.0024039468 0.18767679 -390.49735 0 1857300 -390.49735 -390.49735 -0.14158296 -0.17174699 -0.13078173 -0.12222016 -390.49735 0 1857400 -390.49735 -390.49735 -0.024171815 -0.014386381 -0.010458044 -0.047671019 -390.49735 0 1857500 -390.49735 -390.49735 0.029660928 -0.10785985 0.11643301 0.080409623 -390.49735 0 1857600 -390.49735 -390.49735 0.001855877 0.0014834505 -0.00051061674 0.0045947973 -390.49735 0 1857700 -390.49735 -390.49735 -0.00010736758 0.00029320364 -0.00035655531 -0.00025875108 -390.49735 0 1857794 -390.49735 -390.49735 0.00013668016 0.00010195641 0.00015247768 0.00015560639 -390.49735 0 Loop time of 0.539163 on 1 procs for 777 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497127588 -390.497353251 -390.497353251 Force two-norm initial, final = 0.171376 2.98647e-07 Force max component initial, final = 0.15122 1.87473e-07 Final line search alpha, max atom move = 1 1.87473e-07 Iterations, force evaluations = 777 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45133 | 0.45133 | 0.45133 | 0.0 | 83.71 Neigh | 0.012321 | 0.012321 | 0.012321 | 0.0 | 2.29 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 3.31 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.14 Other | | 0.05679 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857794 -390.50058 -390.50058 35.122425 65.630931 68.589777 -28.853432 -390.50058 0 1857800 -390.50061 -390.50061 18.329492 19.015481 8.8737549 27.099241 -390.50061 0 1857900 -390.50061 -390.50061 -0.0086343701 -0.18154788 0.17398943 -0.018344653 -390.50061 0 1858000 -390.50061 -390.50061 0.018995707 0.016955968 0.018151529 0.021879624 -390.50061 0 1858094 -390.50061 -390.50061 -0.019222503 -0.016239854 0.0050446954 -0.046472352 -390.50061 0 Loop time of 0.223587 on 1 procs for 300 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500576852 -390.500614639 -390.500614639 Force two-norm initial, final = 0.121305 6.14238e-05 Force max component initial, final = 0.0826134 5.59836e-05 Final line search alpha, max atom move = 1 5.59836e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18381 | 0.18381 | 0.18381 | 0.0 | 82.21 Neigh | 0.00857 | 0.00857 | 0.00857 | 0.0 | 3.83 Comm | 0.0074563 | 0.0074563 | 0.0074563 | 0.0 | 3.33 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.14 Other | | 0.02339 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858094 -390.49128 -390.49128 123.97533 104.96313 99.109861 167.85299 -390.49128 0 1858100 -390.49166 -390.49166 -336.26427 -330.09883 -296.73599 -381.95799 -390.49166 0 1858200 -390.49207 -390.49207 -4.7974428 -0.46778044 -8.5376364 -5.3869115 -390.49207 0 1858300 -390.49208 -390.49208 -0.1772557 -0.012653059 -0.7524795 0.23336546 -390.49208 0 1858400 -390.49208 -390.49208 0.34123609 -0.43914997 0.61157061 0.85128762 -390.49208 0 1858500 -390.49208 -390.49208 0.01491893 0.04804257 0.015227711 -0.018513491 -390.49208 0 1858600 -390.49208 -390.49208 0.0042413896 -0.0011509698 0.011048923 0.0028262152 -390.49208 0 1858700 -390.49208 -390.49208 -0.0019746094 0.00024688126 -0.0042037523 -0.0019669571 -390.49208 0 1858723 -390.49208 -390.49208 -0.00094983001 0.00017318589 -0.0012989326 -0.0017237433 -390.49208 0 Loop time of 0.489922 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491275349 -390.492083064 -390.492083064 Force two-norm initial, final = 0.278827 2.714e-06 Force max component initial, final = 0.202181 2.07641e-06 Final line search alpha, max atom move = 1 2.07641e-06 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38492 | 0.38492 | 0.38492 | 0.0 | 78.57 Neigh | 0.036968 | 0.036968 | 0.036968 | 0.0 | 7.55 Comm | 0.017493 | 0.017493 | 0.017493 | 0.0 | 3.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.15 Other | | 0.04967 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858723 -390.47172 -390.47172 103.6962 37.354947 55.73235 218.00131 -390.47172 0 1858800 -390.47327 -390.47327 -11.508241 -15.212372 -7.5065984 -11.805754 -390.47327 0 1858900 -390.47332 -390.47332 4.6826197 4.9259923 5.9544011 3.1674658 -390.47332 0 1859000 -390.47332 -390.47332 1.0305647 0.8470651 1.5808454 0.66378356 -390.47332 0 1859100 -390.47332 -390.47332 0.12503441 0.04419823 0.11297689 0.21792813 -390.47332 0 1859200 -390.47332 -390.47332 -0.031810208 -0.036252275 -0.021142736 -0.038035612 -390.47332 0 1859300 -390.47332 -390.47332 -0.034189807 -0.013412253 -0.085142655 -0.0040145136 -390.47332 0 1859400 -390.47332 -390.47332 0.030495281 0.0052786249 0.074310167 0.011897053 -390.47332 0 1859452 -390.47332 -390.47332 -0.0035105378 0.0091111422 -0.015444256 -0.0041984996 -390.47332 0 Loop time of 0.528555 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.471717619 -390.473320927 -390.473320927 Force two-norm initial, final = 0.299337 2.26351e-05 Force max component initial, final = 0.262642 1.86108e-05 Final line search alpha, max atom move = 1 1.86108e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4261 | 0.4261 | 0.4261 | 0.0 | 80.62 Neigh | 0.029852 | 0.029852 | 0.029852 | 0.0 | 5.65 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 3.45 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.13 Other | | 0.05356 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859452 -390.44455 -390.44455 134.30733 37.773989 67.710514 297.43749 -390.44455 0 1859500 -390.44707 -390.44707 -20.593913 -55.617105 -18.653459 12.488825 -390.44707 0 1859600 -390.44719 -390.44719 8.0109616 3.7135535 11.10254 9.2167912 -390.44719 0 1859700 -390.4472 -390.4472 0.60364374 -0.61475494 0.73348725 1.6921989 -390.4472 0 1859800 -390.4472 -390.4472 -0.48648587 -0.6448434 -0.069127223 -0.74548698 -390.4472 0 1859900 -390.4472 -390.4472 -0.0059399302 0.051733983 -0.031578461 -0.037975312 -390.4472 0 1860000 -390.4472 -390.4472 0.00046872428 -0.0086366991 0.00080168779 0.0092411842 -390.4472 0 1860100 -390.4472 -390.4472 -0.0011476008 -0.013083901 0.0034875204 0.0061535786 -390.4472 0 1860200 -390.4472 -390.4472 -0.0075681348 -0.015092703 -0.0022973827 -0.0053143189 -390.4472 0 1860300 -390.4472 -390.4472 -0.0026426483 -0.0037656651 -0.00018578111 -0.0039764987 -390.4472 0 1860400 -390.4472 -390.4472 -0.0016716966 -0.0024865657 -0.0010362048 -0.0014923192 -390.4472 0 1860500 -390.4472 -390.4472 -0.0002624341 -0.0016757732 0.0014483848 -0.00055991386 -390.4472 0 1860600 -390.4472 -390.4472 1.6657711e-08 1.4924636e-06 2.6769833e-06 -4.1194738e-06 -390.4472 0 1860700 -390.4472 -390.4472 1.4653052e-07 1.6673951e-07 2.3075926e-07 4.2092794e-08 -390.4472 0 1860800 -390.4472 -390.4472 -7.3992563e-08 -8.7967576e-08 -4.7478848e-08 -8.6531265e-08 -390.4472 0 1860801 -390.4472 -390.4472 2.7401887e-09 -2.8688116e-08 1.6668389e-08 2.0240293e-08 -390.4472 0 Loop time of 1.0188 on 1 procs for 1349 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.444553351 -390.44720021 -390.44720021 Force two-norm initial, final = 0.400884 4.95251e-11 Force max component initial, final = 0.358433 3.45883e-11 Final line search alpha, max atom move = 1 3.45883e-11 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83051 | 0.83051 | 0.83051 | 0.0 | 81.52 Neigh | 0.044999 | 0.044999 | 0.044999 | 0.0 | 4.42 Comm | 0.034552 | 0.034552 | 0.034552 | 0.0 | 3.39 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.14 Other | | 0.107 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 134 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860801 -390.41453 -390.41453 160.27682 58.744269 36.661904 385.42428 -390.41453 0 1860900 -390.41792 -390.41792 -8.572177 -23.458326 -5.0231386 2.7649333 -390.41792 0 1861000 -390.41804 -390.41804 -4.4222729 -5.2446867 -1.9776226 -6.0445095 -390.41804 0 1861100 -390.41804 -390.41804 -0.38668706 -0.42411362 -0.86525981 0.12931227 -390.41804 0 1861200 -390.41804 -390.41804 0.64266311 1.7915605 -0.1777622 0.31419108 -390.41804 0 1861300 -390.41805 -390.41805 -0.21588482 -0.33618799 -0.10468816 -0.20677831 -390.41805 0 1861400 -390.41805 -390.41805 0.070138421 0.096645726 0.058148473 0.055621064 -390.41805 0 1861472 -390.41805 -390.41805 0.024152017 0.024561352 0.025680455 0.022214243 -390.41805 0 Loop time of 0.587751 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414529887 -390.418045247 -390.418045247 Force two-norm initial, final = 0.502668 5.34271e-05 Force max component initial, final = 0.464595 3.09712e-05 Final line search alpha, max atom move = 1 3.09712e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4429 | 0.4429 | 0.4429 | 0.0 | 75.36 Neigh | 0.063103 | 0.063103 | 0.063103 | 0.0 | 10.74 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 3.74 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.13 Other | | 0.05886 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861472 -390.38612 -390.38612 183.83693 80.599808 45.412082 425.4989 -390.38612 0 1861500 -390.38929 -390.38929 -24.525035 49.691264 -21.994908 -101.27146 -390.38929 0 1861600 -390.38968 -390.38968 -3.8204006 -1.7534806 -4.4789834 -5.2287379 -390.38968 0 1861700 -390.38972 -390.38972 -2.8329184 -5.720956 -2.2743672 -0.50343204 -390.38972 0 1861800 -390.38974 -390.38974 1.0809999 0.53299162 1.2649008 1.4451072 -390.38974 0 1861900 -390.38974 -390.38974 0.8545191 0.95721369 0.72702609 0.87931753 -390.38974 0 1862000 -390.38974 -390.38974 -0.4873827 -0.9240885 -0.12319956 -0.41486004 -390.38974 0 1862100 -390.38974 -390.38974 0.0061495963 -0.014704362 0.0042762134 0.028876938 -390.38974 0 1862200 -390.38974 -390.38974 -0.024732475 -0.058150552 -0.037545888 0.021499013 -390.38974 0 1862300 -390.38974 -390.38974 0.01525089 0.0085926407 0.016404557 0.020755473 -390.38974 0 1862400 -390.38974 -390.38974 0.0060711992 0.0010993711 0.016652974 0.00046125265 -390.38974 0 1862500 -390.38974 -390.38974 0.010179357 0.027689989 -0.0026119217 0.0054600027 -390.38974 0 1862515 -390.38974 -390.38974 -0.0041501121 0.0011434673 -0.0098537079 -0.0037400958 -390.38974 0 Loop time of 0.815273 on 1 procs for 1043 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.386115672 -390.389743293 -390.389743293 Force two-norm initial, final = 0.554334 1.31714e-05 Force max component initial, final = 0.513115 1.18891e-05 Final line search alpha, max atom move = 1 1.18891e-05 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6334 | 0.6334 | 0.6334 | 0.0 | 77.69 Neigh | 0.068553 | 0.068553 | 0.068553 | 0.0 | 8.41 Comm | 0.029617 | 0.029617 | 0.029617 | 0.0 | 3.63 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.03 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.14 Other | | 0.08229 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 190 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862515 -390.36174 -390.36174 209.3957 117.34308 59.040212 451.8038 -390.36174 0 1862600 -390.36529 -390.36529 45.034364 -13.674139 46.984848 101.79238 -390.36529 0 1862700 -390.36537 -390.36537 2.3789794 7.206241 1.3193072 -1.38861 -390.36537 0 1862800 -390.3654 -390.3654 -3.4903754 -8.8124962 -2.5361667 0.87753676 -390.3654 0 1862900 -390.36541 -390.36541 0.9712418 0.6303112 1.0385031 1.2449111 -390.36541 0 1863000 -390.36541 -390.36541 -0.29626551 -0.63119085 -0.30753314 0.049927452 -390.36541 0 1863100 -390.36541 -390.36541 0.22438616 -0.2397136 -0.29435963 1.2072317 -390.36541 0 1863200 -390.36541 -390.36541 0.20410194 0.39047995 -0.14194021 0.36376609 -390.36541 0 1863300 -390.36541 -390.36541 0.022439046 0.017155717 0.039697685 0.010463737 -390.36541 0 1863400 -390.36541 -390.36541 -0.0033244014 -0.0074123806 0.0064498344 -0.0090106581 -390.36541 0 1863500 -390.36541 -390.36541 0.0015588517 -0.0036586251 0.0012274691 0.0071077111 -390.36541 0 1863600 -390.36541 -390.36541 0.0005167376 -0.0015329646 0.0016919867 0.0013911907 -390.36541 0 1863700 -390.36541 -390.36541 1.7483094e-05 -0.00011313325 6.3364705e-05 0.00010221783 -390.36541 0 1863800 -390.36541 -390.36541 -1.909197e-06 -2.6601884e-06 -1.4130159e-06 -1.6543868e-06 -390.36541 0 1863861 -390.36541 -390.36541 8.0270878e-07 8.8812195e-07 7.9575104e-07 7.2425333e-07 -390.36541 0 Loop time of 1.01327 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361740975 -390.365414244 -390.365414244 Force two-norm initial, final = 0.594445 1.7776e-09 Force max component initial, final = 0.545056 1.07183e-09 Final line search alpha, max atom move = 1 1.07183e-09 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.778 | 0.778 | 0.778 | 0.0 | 76.78 Neigh | 0.095855 | 0.095855 | 0.095855 | 0.0 | 9.46 Comm | 0.036853 | 0.036853 | 0.036853 | 0.0 | 3.64 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.03 Modify | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 0.18 Other | | 0.1005 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 260 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863861 -390.34295 -390.34295 171.21498 127.47544 42.304529 343.86497 -390.34295 0 1863900 -390.34511 -390.34511 -130.76905 -205.598 -117.41063 -69.298523 -390.34511 0 1864000 -390.34535 -390.34535 -6.7338633 -20.382439 -14.654979 14.835829 -390.34535 0 1864100 -390.34538 -390.34538 0.063639459 -5.1067971 0.85583684 4.4418787 -390.34538 0 1864200 -390.34541 -390.34541 -1.3264169 1.4041257 -4.9739856 -0.40939063 -390.34541 0 1864300 -390.34541 -390.34541 0.52008081 0.77032313 0.45822641 0.33169288 -390.34541 0 1864400 -390.34541 -390.34541 -0.017675964 0.028385158 -0.069371864 -0.012041187 -390.34541 0 1864500 -390.34541 -390.34541 1.1913014 0.34919627 1.6379054 1.5868026 -390.34541 0 1864570 -390.34541 -390.34541 -0.05481186 -0.04289596 -0.14206751 0.020527888 -390.34541 0 Loop time of 0.593921 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342945962 -390.345414033 -390.345414033 Force two-norm initial, final = 0.470843 0.000189364 Force max component initial, final = 0.414996 0.000171529 Final line search alpha, max atom move = 1 0.000171529 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43359 | 0.43359 | 0.43359 | 0.0 | 73.01 Neigh | 0.079657 | 0.079657 | 0.079657 | 0.0 | 13.41 Comm | 0.023135 | 0.023135 | 0.023135 | 0.0 | 3.90 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.14 Other | | 0.05658 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 214 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864570 -390.32596 -390.32596 89.955895 26.273108 -13.066665 256.66124 -390.32596 0 1864600 -390.32717 -390.32717 -13.062276 -70.284898 -16.356033 47.454104 -390.32717 0 1864700 -390.32733 -390.32733 -13.985598 -4.1318175 -17.227133 -20.597844 -390.32733 0 1864800 -390.32735 -390.32735 -2.2012136 -2.6586592 -0.88976983 -3.0552119 -390.32735 0 1864900 -390.32735 -390.32735 -0.1650372 -0.64695355 -0.057163241 0.2090052 -390.32735 0 1865000 -390.32735 -390.32735 -0.68469122 1.046064 -1.3059379 -1.7941998 -390.32735 0 1865100 -390.32736 -390.32736 1.1813718 2.1573266 0.89236086 0.49442791 -390.32736 0 1865200 -390.32736 -390.32736 -0.0053051796 0.28940199 -0.16846305 -0.13685448 -390.32736 0 1865300 -390.32736 -390.32736 -0.0058445392 -0.002124395 -0.0055733287 -0.0098358938 -390.32736 0 1865374 -390.32736 -390.32736 0.0013687134 -0.0091039907 0.018123985 -0.0049138546 -390.32736 0 Loop time of 0.661629 on 1 procs for 804 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325964121 -390.327355152 -390.327355152 Force two-norm initial, final = 0.333207 2.70288e-05 Force max component initial, final = 0.309853 2.18862e-05 Final line search alpha, max atom move = 1 2.18862e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48699 | 0.48699 | 0.48699 | 0.0 | 73.61 Neigh | 0.084674 | 0.084674 | 0.084674 | 0.0 | 12.80 Comm | 0.024883 | 0.024883 | 0.024883 | 0.0 | 3.76 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.14 Other | | 0.06402 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 214 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865374 -390.3108 -390.3108 56.264049 19.274519 -57.221588 206.73921 -390.3108 0 1865400 -390.31162 -390.31162 13.90613 -14.450377 14.945839 41.222928 -390.31162 0 1865500 -390.31169 -390.31169 -3.3080145 -2.8965256 -3.8423902 -3.1851276 -390.31169 0 1865600 -390.3117 -390.3117 1.0905125 2.192549 0.91707251 0.16191608 -390.3117 0 1865700 -390.3117 -390.3117 -1.0001805 -1.5506803 -0.81531519 -0.63454613 -390.3117 0 1865800 -390.31171 -390.31171 2.0743264 3.4867259 1.873328 0.86292536 -390.31171 0 1865900 -390.31171 -390.31171 3.4121518 3.8522666 1.500967 4.8832219 -390.31171 0 1866000 -390.31171 -390.31171 -0.19220799 -0.30374856 -0.096535322 -0.17634008 -390.31171 0 1866100 -390.31171 -390.31171 0.0090472587 0.0093687265 0.0097367656 0.0080362842 -390.31171 0 1866200 -390.31171 -390.31171 0.0004284445 0.0010065664 0.00072205425 -0.0004432872 -390.31171 0 1866300 -390.31171 -390.31171 0.00069831002 0.002531653 0.00023057042 -0.00066729335 -390.31171 0 1866400 -390.31171 -390.31171 2.4017028e-05 0.00010907064 -9.6411615e-07 -3.6055443e-05 -390.31171 0 1866500 -390.31171 -390.31171 1.4403362e-06 2.2033483e-06 9.4474461e-07 1.1729155e-06 -390.31171 0 1866564 -390.31171 -390.31171 3.9778219e-09 -3.0352333e-08 6.894241e-09 3.5391558e-08 -390.31171 0 Loop time of 0.914139 on 1 procs for 1190 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310795331 -390.311705234 -390.311705234 Force two-norm initial, final = 0.276998 3.04595e-10 Force max component initial, final = 0.249631 7.02024e-11 Final line search alpha, max atom move = 1 7.02024e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72229 | 0.72229 | 0.72229 | 0.0 | 79.01 Neigh | 0.063122 | 0.063122 | 0.063122 | 0.0 | 6.91 Comm | 0.032977 | 0.032977 | 0.032977 | 0.0 | 3.61 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.15 Other | | 0.09419 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 168 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866564 -390.29864 -390.29864 68.089794 57.717161 -44.292615 190.84483 -390.29864 0 1866600 -390.29927 -390.29927 35.23721 64.076741 -4.2077503 45.842639 -390.29927 0 1866700 -390.29932 -390.29932 4.2073705 6.5739534 3.4055024 2.6426557 -390.29932 0 1866800 -390.29933 -390.29933 1.340991 -0.44116804 2.629793 1.8343479 -390.29933 0 1866900 -390.29933 -390.29933 -0.38646962 3.4517991 -2.7480652 -1.8631428 -390.29933 0 1867000 -390.29933 -390.29933 0.24651724 0.29047138 0.22685279 0.22222756 -390.29933 0 1867100 -390.29933 -390.29933 0.13105255 0.15549609 0.14774806 0.089913502 -390.29933 0 1867200 -390.29933 -390.29933 0.019833892 0.01005442 0.044451072 0.0049961842 -390.29933 0 1867300 -390.29933 -390.29933 0.088922676 0.093482671 0.11489025 0.058395108 -390.29933 0 1867400 -390.29933 -390.29933 -0.0011815824 -0.0035495486 0.0022147014 -0.0022099001 -390.29933 0 1867500 -390.29933 -390.29933 -0.0019271829 -0.0022254875 -0.0030227549 -0.00053330625 -390.29933 0 1867541 -390.29933 -390.29933 0.00032488399 0.00015717422 0.00085697135 -3.9493601e-05 -390.29933 0 Loop time of 0.755525 on 1 procs for 977 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.298635015 -390.299330386 -390.299330386 Force two-norm initial, final = 0.260401 2.51206e-06 Force max component initial, final = 0.230467 1.03513e-06 Final line search alpha, max atom move = 1 1.03513e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61872 | 0.61872 | 0.61872 | 0.0 | 81.89 Neigh | 0.027775 | 0.027775 | 0.027775 | 0.0 | 3.68 Comm | 0.025885 | 0.025885 | 0.025885 | 0.0 | 3.43 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.16 Other | | 0.08174 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867541 -390.29033 -390.29033 73.591612 98.168145 -33.060173 155.66686 -390.29033 0 1867600 -390.29074 -390.29074 15.777965 23.624895 5.6614209 18.047578 -390.29074 0 1867700 -390.29075 -390.29075 -1.8690554 -6.9803997 4.7810485 -3.4078148 -390.29075 0 1867800 -390.29076 -390.29076 2.5568527 7.6216107 -3.8151856 3.864133 -390.29076 0 1867900 -390.29076 -390.29076 2.031382 3.0569158 1.0956673 1.9415629 -390.29076 0 1868000 -390.29076 -390.29076 -1.9433395 -1.2565135 -3.3015265 -1.2719785 -390.29076 0 1868100 -390.29077 -390.29077 -5.873467 -8.7946617 -3.181768 -5.6439714 -390.29077 0 1868200 -390.29077 -390.29077 -0.20390061 -0.22311036 -0.22439179 -0.16419969 -390.29077 0 1868300 -390.29077 -390.29077 -1.2054887 -1.4772316 -1.5057078 -0.63352671 -390.29077 0 1868400 -390.29077 -390.29077 0.52845116 1.7789526 0.35097847 -0.54457753 -390.29077 0 1868500 -390.29077 -390.29077 0.00075310317 -0.0006336162 -0.0072597975 0.010152723 -390.29077 0 1868600 -390.29077 -390.29077 -0.00092248136 -0.0001070136 -0.0040078518 0.0013474213 -390.29077 0 1868631 -390.29077 -390.29077 -0.0033530011 0.017565056 -0.060952102 0.033328043 -390.29077 0 Loop time of 0.830205 on 1 procs for 1090 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.29032516 -390.290774124 -390.290774124 Force two-norm initial, final = 0.235485 8.67972e-05 Force max component initial, final = 0.188011 7.36338e-05 Final line search alpha, max atom move = 1 7.36338e-05 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67405 | 0.67405 | 0.67405 | 0.0 | 81.19 Neigh | 0.028451 | 0.028451 | 0.028451 | 0.0 | 3.43 Comm | 0.02989 | 0.02989 | 0.02989 | 0.0 | 3.60 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.03 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.16 Other | | 0.09625 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9486 ave 9486 max 9486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9486 Ave neighs/atom = 81.7759 Neighbor list builds = 68 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868631 -390.28644 -390.28644 81.079091 149.2312 -24.896339 118.90242 -390.28644 0 1868700 -390.28669 -390.28669 21.861249 23.230117 27.841537 14.512093 -390.28669 0 1868800 -390.28671 -390.28671 2.7080395 1.9853619 4.4556684 1.683088 -390.28671 0 1868900 -390.28671 -390.28671 0.37860017 -1.5364949 2.3443055 0.32798992 -390.28671 0 1869000 -390.28671 -390.28671 0.21666569 0.57249707 -0.050281083 0.12778108 -390.28671 0 1869100 -390.28671 -390.28671 0.043422606 0.045074209 0.033469031 0.051724577 -390.28671 0 1869200 -390.28671 -390.28671 -0.0063981223 -0.019811475 -0.017525234 0.018142342 -390.28671 0 1869300 -390.28671 -390.28671 -0.0051446072 0.01325257 0.0036138689 -0.03230026 -390.28671 0 1869385 -390.28671 -390.28671 -0.019679256 -0.0084748595 -0.012139122 -0.038423787 -390.28671 0 Loop time of 0.580139 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286441045 -390.286711063 -390.286711063 Force two-norm initial, final = 0.237665 5.61211e-05 Force max component initial, final = 0.180267 4.64173e-05 Final line search alpha, max atom move = 1 4.64173e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46656 | 0.46656 | 0.46656 | 0.0 | 80.42 Neigh | 0.031087 | 0.031087 | 0.031087 | 0.0 | 5.36 Comm | 0.020045 | 0.020045 | 0.020045 | 0.0 | 3.46 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.14 Other | | 0.0615 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869385 -390.28617 -390.28617 23.311412 40.455677 -13.703947 43.182506 -390.28617 0 1869400 -390.2862 -390.2862 10.658183 3.1732706 27.418054 1.383226 -390.2862 0 1869500 -390.28621 -390.28621 0.78246497 0.15678122 2.1214995 0.069114183 -390.28621 0 1869600 -390.28621 -390.28621 -0.13723159 -0.17642239 -0.075927678 -0.1593447 -390.28621 0 1869700 -390.28621 -390.28621 -0.34113269 -0.25895305 -0.56374114 -0.20070389 -390.28621 0 1869800 -390.28621 -390.28621 0.030579826 0.048001521 0.015215696 0.028522262 -390.28621 0 1869900 -390.28621 -390.28621 0.032992181 0.022147293 0.0093166799 0.067512571 -390.28621 0 1869963 -390.28621 -390.28621 0.025070473 0.021270378 0.014998321 0.03894272 -390.28621 0 Loop time of 0.404464 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286173573 -390.286211471 -390.286211471 Force two-norm initial, final = 0.0758703 5.66766e-05 Force max component initial, final = 0.0521702 4.70484e-05 Final line search alpha, max atom move = 1 4.70484e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33235 | 0.33235 | 0.33235 | 0.0 | 82.17 Neigh | 0.015096 | 0.015096 | 0.015096 | 0.0 | 3.73 Comm | 0.013812 | 0.013812 | 0.013812 | 0.0 | 3.41 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.15 Other | | 0.04246 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869963 -390.28595 -390.28595 -3.678082 9.0825855 -8.3161861 -11.800645 -390.28595 0 1870000 -390.28595 -390.28595 0.95750945 0.9359938 1.1733067 0.76322782 -390.28595 0 1870100 -390.28595 -390.28595 -0.10790361 0.080010499 -0.51173911 0.10801778 -390.28595 0 1870200 -390.28595 -390.28595 -0.014913206 -0.013559722 -0.019551898 -0.011627996 -390.28595 0 1870300 -390.28595 -390.28595 -0.0090007438 -0.012548701 -0.0062436937 -0.0082098372 -390.28595 0 1870400 -390.28595 -390.28595 -0.0011983511 -0.0032693368 0.0021618536 -0.00248757 -390.28595 0 1870500 -390.28595 -390.28595 -7.1256427e-06 4.8726888e-05 -2.1944413e-06 -6.7909375e-05 -390.28595 0 1870538 -390.28595 -390.28595 2.1851376e-05 -0.0001962713 -0.00010320338 0.00036502881 -390.28595 0 Loop time of 0.418136 on 1 procs for 575 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285945305 -390.28594665 -390.28594665 Force two-norm initial, final = 0.0209594 5.20408e-07 Force max component initial, final = 0.0142573 4.41025e-07 Final line search alpha, max atom move = 1 4.41025e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35298 | 0.35298 | 0.35298 | 0.0 | 84.42 Neigh | 0.0034847 | 0.0034847 | 0.0034847 | 0.0 | 0.83 Comm | 0.014151 | 0.014151 | 0.014151 | 0.0 | 3.38 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.15 Other | | 0.04678 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870538 -390.28633 -390.28633 -45.918473 -67.37822 1.2999324 -71.677132 -390.28633 0 1870600 -390.28641 -390.28641 3.3496673 16.22951 -18.518343 12.337834 -390.28641 0 1870700 -390.28642 -390.28642 3.754245 2.874221 6.1419332 2.2465807 -390.28642 0 1870800 -390.28642 -390.28642 -1.3755958 -1.6552977 -1.1481525 -1.3233372 -390.28642 0 1870900 -390.28643 -390.28643 5.7849114 5.4653291 7.4482578 4.4411471 -390.28643 0 1871000 -390.28643 -390.28643 0.90783441 0.99020697 0.92045472 0.81284153 -390.28643 0 1871100 -390.28643 -390.28643 -0.35492414 -0.18613848 -0.38592073 -0.49271322 -390.28643 0 1871200 -390.28643 -390.28643 0.051102805 0.03727707 0.00040296757 0.11562838 -390.28643 0 1871300 -390.28643 -390.28643 0.0031811023 -0.024544557 0.02898891 0.0050989545 -390.28643 0 1871400 -390.28643 -390.28643 0.00078792651 0.00028608746 0.0011105468 0.00096714524 -390.28643 0 1871500 -390.28643 -390.28643 0.0025847724 0.0056505084 0.0044580451 -0.0023542361 -390.28643 0 1871600 -390.28643 -390.28643 -0.0010173379 -0.0012620517 -0.0012361151 -0.00055384681 -390.28643 0 1871700 -390.28643 -390.28643 -6.1029225e-08 -1.5594488e-06 -7.2091596e-07 2.0972771e-06 -390.28643 0 1871800 -390.28643 -390.28643 2.9178887e-07 2.9253862e-07 3.3947201e-07 2.4335599e-07 -390.28643 0 1871900 -390.28643 -390.28643 5.8183128e-09 6.6933504e-09 1.1632953e-08 -8.7136495e-10 -390.28643 0 1872000 -390.28643 -390.28643 -1.0366047e-08 -5.5831632e-09 -8.5357097e-09 -1.6979268e-08 -390.28643 0 1872005 -390.28643 -390.28643 1.4993354e-08 5.7993897e-09 2.1805571e-08 1.73751e-08 -390.28643 0 Loop time of 1.03377 on 1 procs for 1467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286329442 -390.286426061 -390.286426061 Force two-norm initial, final = 0.122206 3.4506e-11 Force max component initial, final = 0.0865988 2.63423e-11 Final line search alpha, max atom move = 1 2.63423e-11 Iterations, force evaluations = 1467 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85753 | 0.85753 | 0.85753 | 0.0 | 82.95 Neigh | 0.028153 | 0.028153 | 0.028153 | 0.0 | 2.72 Comm | 0.035072 | 0.035072 | 0.035072 | 0.0 | 3.39 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.03 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.15 Other | | 0.1112 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14425 Ave neighs/atom = 124.353 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872005 -390.29098 -390.29098 -80.768559 -121.9566 10.761147 -131.11023 -390.29098 0 1872100 -390.29129 -390.29129 -0.074710579 3.4289575 -4.9245038 1.2714146 -390.29129 0 1872200 -390.2913 -390.2913 6.7799387 7.1123234 7.9607072 5.2667856 -390.2913 0 1872300 -390.29131 -390.29131 0.081944139 -0.75778401 1.450763 -0.44714662 -390.29131 0 1872400 -390.29131 -390.29131 2.2597695 1.4720351 3.9389453 1.3683282 -390.29131 0 1872500 -390.29131 -390.29131 -0.27732946 -0.11119388 -0.48699574 -0.23379877 -390.29131 0 1872600 -390.29131 -390.29131 0.59985085 0.60233393 0.73843692 0.4587817 -390.29131 0 1872700 -390.29131 -390.29131 0.096721438 0.061434978 0.1492192 0.079510142 -390.29131 0 1872800 -390.29131 -390.29131 0.19725388 0.25986966 0.23353597 0.098356004 -390.29131 0 1872900 -390.29131 -390.29131 0.0011108556 -0.0076669514 0.010137597 0.00086192122 -390.29131 0 1873000 -390.29131 -390.29131 0.0010602565 0.0016694899 0.00062804603 0.0008832336 -390.29131 0 1873100 -390.29131 -390.29131 -2.3789119e-07 -1.5785737e-06 -4.2347391e-07 1.288374e-06 -390.29131 0 1873200 -390.29131 -390.29131 6.2646176e-09 -3.2536503e-08 -2.4042128e-08 7.5372484e-08 -390.29131 0 1873265 -390.29131 -390.29131 6.7016821e-09 2.5326871e-08 -4.8675882e-09 -3.542362e-10 -390.29131 0 Loop time of 0.843753 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.29097656 -390.291313213 -390.291313213 Force two-norm initial, final = 0.22318 3.13416e-11 Force max component initial, final = 0.158393 3.05953e-11 Final line search alpha, max atom move = 1 3.05953e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71232 | 0.71232 | 0.71232 | 0.0 | 84.42 Neigh | 0.010584 | 0.010584 | 0.010584 | 0.0 | 1.25 Comm | 0.027911 | 0.027911 | 0.027911 | 0.0 | 3.31 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.15 Other | | 0.09146 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873265 -390.30017 -390.30017 -66.599368 -67.909216 19.563527 -151.45242 -390.30017 0 1873300 -390.30058 -390.30058 -37.97415 -69.69124 -18.108605 -26.122605 -390.30058 0 1873400 -390.30063 -390.30063 -0.85643795 2.7883928 -5.2105419 -0.14716477 -390.30063 0 1873500 -390.30065 -390.30065 1.8506312 0.73595266 3.5224754 1.2934655 -390.30065 0 1873600 -390.30065 -390.30065 -0.8767029 -1.4849017 -0.32401191 -0.82119513 -390.30065 0 1873700 -390.30065 -390.30065 -0.51557443 -1.1475761 0.13636109 -0.53550828 -390.30065 0 1873800 -390.30065 -390.30065 -0.29282549 -0.67714801 0.053650359 -0.25497881 -390.30065 0 1873900 -390.30065 -390.30065 0.010552433 0.010203077 0.016757195 0.0046970266 -390.30065 0 1874000 -390.30065 -390.30065 -0.00054267098 -0.0040967513 -0.018812195 0.021280933 -390.30065 0 1874100 -390.30065 -390.30065 0.00039103715 -0.00027544245 0.0049753844 -0.0035268305 -390.30065 0 1874162 -390.30065 -390.30065 -0.0015571317 -0.0022314468 -0.0014443383 -0.00099561013 -390.30065 0 Loop time of 0.623268 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.300167873 -390.300649344 -390.300649344 Force two-norm initial, final = 0.21267 3.85221e-06 Force max component initial, final = 0.182939 2.69509e-06 Final line search alpha, max atom move = 1 2.69509e-06 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52535 | 0.52535 | 0.52535 | 0.0 | 84.29 Neigh | 0.0076666 | 0.0076666 | 0.0076666 | 0.0 | 1.23 Comm | 0.020581 | 0.020581 | 0.020581 | 0.0 | 3.30 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.15 Other | | 0.06857 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874162 -390.31314 -390.31314 -56.941154 -28.830665 30.507391 -172.50019 -390.31314 0 1874200 -390.31374 -390.31374 34.63029 26.291624 47.388505 30.210741 -390.31374 0 1874300 -390.31381 -390.31381 -0.13884579 -2.7311339 1.9617847 0.35281181 -390.31381 0 1874400 -390.31382 -390.31382 -1.8215835 -7.8998987 2.5948332 -0.1596849 -390.31382 0 1874500 -390.31383 -390.31383 1.3887696 -0.0013891851 2.6213296 1.5463685 -390.31383 0 1874600 -390.31383 -390.31383 -0.98200298 -1.0153035 -0.93127641 -0.99942907 -390.31383 0 1874700 -390.31383 -390.31383 0.087318608 0.029967342 -0.062909449 0.29489793 -390.31383 0 1874800 -390.31383 -390.31383 -0.09357261 -0.047735324 -0.093160203 -0.1398223 -390.31383 0 1874844 -390.31383 -390.31383 0.0082637417 -0.0026731621 0.059928999 -0.032464611 -390.31383 0 Loop time of 0.47684 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313136322 -390.313827347 -390.313827347 Force two-norm initial, final = 0.228643 8.48254e-05 Force max component initial, final = 0.208332 7.23624e-05 Final line search alpha, max atom move = 1 7.23624e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38815 | 0.38815 | 0.38815 | 0.0 | 81.40 Neigh | 0.018363 | 0.018363 | 0.018363 | 0.0 | 3.85 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 3.56 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.15 Other | | 0.0525 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12793 ave 12793 max 12793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12793 Ave neighs/atom = 110.284 Neighbor list builds = 49 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874844 -390.32952 -390.32952 -55.066637 -2.1486955 26.942154 -189.99337 -390.32952 0 1874900 -390.33036 -390.33036 -19.737344 -41.763973 -5.1781563 -12.269903 -390.33036 0 1875000 -390.33039 -390.33039 2.7367094 1.2690165 3.7868328 3.1542789 -390.33039 0 1875100 -390.3304 -390.3304 -0.076526281 -0.17482822 -0.014938399 -0.03981223 -390.3304 0 1875200 -390.3304 -390.3304 -0.019326227 -0.046918423 -0.59210435 0.58104409 -390.3304 0 1875300 -390.3304 -390.3304 0.029567401 0.069411539 0.048451416 -0.029160752 -390.3304 0 1875400 -390.3304 -390.3304 0.14602517 -0.14057559 0.29889816 0.27975292 -390.3304 0 1875500 -390.3304 -390.3304 -0.063490964 -0.07297919 -0.062590789 -0.054902913 -390.3304 0 1875600 -390.3304 -390.3304 -0.0027211829 -0.050038047 0.096084301 -0.054209803 -390.3304 0 1875700 -390.3304 -390.3304 -0.00014088159 0.0016602958 -0.0020549494 -2.79912e-05 -390.3304 0 1875800 -390.3304 -390.3304 -0.00094605615 0.00070070609 -0.0032606484 -0.00027822614 -390.3304 0 1875900 -390.3304 -390.3304 -1.2072553e-06 2.245928e-06 -8.0273755e-06 2.1596816e-06 -390.3304 0 1876000 -390.3304 -390.3304 2.1466519e-08 -1.0171057e-09 3.9585502e-08 2.5831162e-08 -390.3304 0 1876100 -390.3304 -390.3304 5.6607691e-09 3.3238419e-08 1.0537195e-08 -2.6793306e-08 -390.3304 0 1876165 -390.3304 -390.3304 1.6113331e-09 4.790615e-09 -3.4497097e-10 3.8835526e-10 -390.3304 0 Loop time of 0.920701 on 1 procs for 1321 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329515133 -390.330403155 -390.330403155 Force two-norm initial, final = 0.249163 7.15064e-12 Force max component initial, final = 0.229427 5.784e-12 Final line search alpha, max atom move = 1 5.784e-12 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76987 | 0.76987 | 0.76987 | 0.0 | 83.62 Neigh | 0.018251 | 0.018251 | 0.018251 | 0.0 | 1.98 Comm | 0.030897 | 0.030897 | 0.030897 | 0.0 | 3.36 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.03 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.15 Other | | 0.1001 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876165 -390.34776 -390.34776 -90.396841 -14.926798 -29.965708 -226.29802 -390.34776 0 1876200 -390.3491 -390.3491 -18.954924 -22.307037 -13.753675 -20.80406 -390.3491 0 1876300 -390.34917 -390.34917 -7.2757278 -15.927284 -1.7923413 -4.1075582 -390.34917 0 1876400 -390.3492 -390.3492 -0.94406752 -2.3889778 -0.2464302 -0.19679461 -390.3492 0 1876500 -390.3492 -390.3492 1.0344062 1.0427333 1.2554307 0.80505459 -390.3492 0 1876600 -390.34921 -390.34921 0.85110762 1.275856 1.1080053 0.16946155 -390.34921 0 1876700 -390.34921 -390.34921 -0.014465202 -0.02556603 0.007388786 -0.025218363 -390.34921 0 1876800 -390.34921 -390.34921 0.0032987855 0.033220605 -0.010911375 -0.012412874 -390.34921 0 1876900 -390.34921 -390.34921 -0.00041028013 0.0018596316 -0.0032750605 0.00018458848 -390.34921 0 1876933 -390.34921 -390.34921 -0.0072076749 -0.0084095863 -0.011905152 -0.0013082864 -390.34921 0 Loop time of 0.561763 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.347763032 -390.349205137 -390.349205137 Force two-norm initial, final = 0.29757 2.02943e-05 Force max component initial, final = 0.27323 1.43708e-05 Final line search alpha, max atom move = 1 1.43708e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44698 | 0.44698 | 0.44698 | 0.0 | 79.57 Neigh | 0.035247 | 0.035247 | 0.035247 | 0.0 | 6.27 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 3.59 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.15 Other | | 0.0584 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876933 -390.36874 -390.36874 -152.18123 -113.48973 -64.69713 -278.35683 -390.36874 0 1877000 -390.37095 -390.37095 -10.655916 -6.4573605 -13.008512 -12.501875 -390.37095 0 1877100 -390.37105 -390.37105 -2.8552234 -1.7302418 -3.4516697 -3.3837587 -390.37105 0 1877200 -390.37106 -390.37106 -1.5475884 0.4671768 -2.3047611 -2.8051809 -390.37106 0 1877300 -390.37106 -390.37106 -0.13964287 -0.83314016 0.14214521 0.27206634 -390.37106 0 1877400 -390.37106 -390.37106 -0.031608743 0.59071652 -0.3162688 -0.36927395 -390.37106 0 1877500 -390.37106 -390.37106 0.35801891 0.50948136 0.67197853 -0.10740316 -390.37106 0 1877600 -390.37106 -390.37106 -0.0090248271 -0.061842779 0.042293304 -0.0075250068 -390.37106 0 1877700 -390.37106 -390.37106 0.091123433 0.21512939 0.10609861 -0.047857706 -390.37106 0 1877800 -390.37106 -390.37106 -0.0079664174 -0.00040529732 -0.0072789707 -0.016214984 -390.37106 0 1877900 -390.37106 -390.37106 -0.00024666946 0.00097883919 -0.00043476679 -0.0012840808 -390.37106 0 1877983 -390.37106 -390.37106 -0.00021865145 2.8785893e-05 0.00035559601 -0.0010403363 -390.37106 0 Loop time of 0.750869 on 1 procs for 1050 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.368740467 -390.371061655 -390.371061655 Force two-norm initial, final = 0.395087 2.35856e-06 Force max component initial, final = 0.336017 1.25584e-06 Final line search alpha, max atom move = 1 1.25584e-06 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59617 | 0.59617 | 0.59617 | 0.0 | 79.40 Neigh | 0.048217 | 0.048217 | 0.048217 | 0.0 | 6.42 Comm | 0.026875 | 0.026875 | 0.026875 | 0.0 | 3.58 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.14 Other | | 0.07842 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877983 -390.39503 -390.39503 -216.19607 -128.71858 -61.062948 -458.80669 -390.39503 0 1878000 -390.39792 -390.39792 13.89326 11.3914 22.338013 7.9503669 -390.39792 0 1878100 -390.39874 -390.39874 -8.8520675 -18.823099 -15.534111 7.8010079 -390.39874 0 1878200 -390.3988 -390.3988 2.1354964 3.6412844 4.1728609 -1.4076562 -390.3988 0 1878300 -390.3988 -390.3988 -0.29197611 0.37077929 1.5561583 -2.802866 -390.3988 0 1878400 -390.39881 -390.39881 -3.7129224 -2.2722579 -2.7669092 -6.0996002 -390.39881 0 1878500 -390.39881 -390.39881 0.074858332 0.15131942 -0.081861526 0.1551171 -390.39881 0 1878600 -390.39881 -390.39881 -0.16747472 0.10446607 -0.20857898 -0.39831124 -390.39881 0 1878700 -390.39881 -390.39881 0.029184713 -0.013246068 0.044941037 0.055859169 -390.39881 0 1878800 -390.39881 -390.39881 0.0022618048 -0.0035863987 -0.0050036069 0.01537542 -390.39881 0 1878900 -390.39881 -390.39881 -0.0014358695 -0.002121721 -0.0016870185 -0.00049886902 -390.39881 0 1878983 -390.39881 -390.39881 0.00030167472 -0.00014949176 0.00078629561 0.00026822031 -390.39881 0 Loop time of 0.749679 on 1 procs for 1000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.395033658 -390.398808847 -390.398808847 Force two-norm initial, final = 0.599218 1.42544e-06 Force max component initial, final = 0.553654 9.48156e-07 Final line search alpha, max atom move = 1 9.48156e-07 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58949 | 0.58949 | 0.58949 | 0.0 | 78.63 Neigh | 0.052538 | 0.052538 | 0.052538 | 0.0 | 7.01 Comm | 0.027153 | 0.027153 | 0.027153 | 0.0 | 3.62 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.14 Other | | 0.07925 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878983 -390.42959 -390.42959 -243.48968 -111.39185 -46.327995 -572.74921 -390.42959 0 1879000 -390.43345 -390.43345 23.695358 11.55568 39.889551 19.640843 -390.43345 0 1879100 -390.43438 -390.43438 -11.62704 -8.0393896 -24.649639 -2.1920902 -390.43438 0 1879200 -390.43444 -390.43444 1.8416649 -0.56510555 4.7781679 1.3119322 -390.43444 0 1879300 -390.43444 -390.43444 0.10327979 0.0073494133 0.22270648 0.079783461 -390.43444 0 1879400 -390.43444 -390.43444 -0.087876958 0.16629066 0.009158361 -0.43907989 -390.43444 0 1879500 -390.43444 -390.43444 0.058702043 0.24687858 0.088112023 -0.15888447 -390.43444 0 1879600 -390.43444 -390.43444 -0.54700757 -0.44527323 -0.70497134 -0.49077816 -390.43444 0 1879700 -390.43444 -390.43444 0.0080042608 0.00023804878 0.02026238 0.0035123538 -390.43444 0 1879800 -390.43444 -390.43444 -0.0097626908 -0.011231549 -0.0030077713 -0.015048752 -390.43444 0 1879900 -390.43444 -390.43444 -0.0042301088 -0.00097880946 -0.00552216 -0.0061893571 -390.43444 0 1880000 -390.43444 -390.43444 -0.0071517575 -0.0087329885 -0.0085319128 -0.0041903713 -390.43444 0 1880100 -390.43444 -390.43444 -0.00017234795 -8.7940911e-05 -0.00032330271 -0.00010580023 -390.43444 0 1880200 -390.43444 -390.43444 -0.00014877851 -0.00030370543 -0.0001369398 -5.6903054e-06 -390.43444 0 1880300 -390.43444 -390.43444 -1.4855565e-06 -1.2235048e-06 -1.5542592e-06 -1.6789054e-06 -390.43444 0 1880400 -390.43444 -390.43444 7.6161783e-10 -4.8593284e-09 4.023184e-09 3.1209978e-09 -390.43444 0 1880415 -390.43444 -390.43444 6.166464e-08 5.4736664e-08 9.153284e-08 3.8724415e-08 -390.43444 0 Loop time of 1.04334 on 1 procs for 1432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.429592055 -390.434438493 -390.434438493 Force two-norm initial, final = 0.725788 1.38353e-10 Force max component initial, final = 0.690817 1.10327e-10 Final line search alpha, max atom move = 1 1.10327e-10 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83771 | 0.83771 | 0.83771 | 0.0 | 80.29 Neigh | 0.055493 | 0.055493 | 0.055493 | 0.0 | 5.32 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 3.55 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.03 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.14 Other | | 0.1113 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880415 -390.46838 -390.46838 -242.42673 -96.915554 -37.898746 -592.46588 -390.46838 0 1880500 -390.47332 -390.47332 11.062962 1.4340668 16.622057 15.132763 -390.47332 0 1880600 -390.47339 -390.47339 -8.630444 -7.6501829 -10.821401 -7.4197476 -390.47339 0 1880700 -390.47339 -390.47339 0.014953621 0.50896251 -0.30065599 -0.16344566 -390.47339 0 1880800 -390.47339 -390.47339 -0.15951611 -0.16693506 -0.16332738 -0.14828588 -390.47339 0 1880900 -390.47339 -390.47339 0.02590837 -0.046080026 0.018118986 0.10568615 -390.47339 0 1881000 -390.47339 -390.47339 0.089601463 1.3344945 -1.5379622 0.47227211 -390.47339 0 1881040 -390.47339 -390.47339 0.0015800736 -0.002398369 -0.00015895016 0.00729754 -390.47339 0 Loop time of 0.47655 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46838476 -390.47339481 -390.47339481 Force two-norm initial, final = 0.745374 9.39182e-06 Force max component initial, final = 0.714288 8.80137e-06 Final line search alpha, max atom move = 1 8.80137e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36919 | 0.36919 | 0.36919 | 0.0 | 77.47 Neigh | 0.040448 | 0.040448 | 0.040448 | 0.0 | 8.49 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.64 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.13 Other | | 0.04882 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881040 -390.50638 -390.50638 -233.37776 -82.412412 -79.081164 -538.63969 -390.50638 0 1881100 -390.51023 -390.51023 -25.169729 -48.222392 12.968106 -40.254899 -390.51023 0 1881200 -390.51037 -390.51037 -8.569688 -4.5073954 -17.01413 -4.1875385 -390.51037 0 1881300 -390.51038 -390.51038 -0.39749145 -0.16374408 -0.32747987 -0.7012504 -390.51038 0 1881400 -390.51038 -390.51038 -0.71175843 -1.2555388 0.073074746 -0.95281119 -390.51038 0 1881500 -390.51038 -390.51038 0.077444386 -0.032041191 0.091807689 0.17256666 -390.51038 0 1881600 -390.51038 -390.51038 -0.029647678 -0.026496884 -0.040348888 -0.022097262 -390.51038 0 1881700 -390.51038 -390.51038 -0.019034538 -0.039713451 -0.0054548016 -0.01193536 -390.51038 0 1881800 -390.51038 -390.51038 0.0084273963 0.0074449968 0.010581873 0.007255319 -390.51038 0 1881900 -390.51038 -390.51038 -1.320485e-05 -0.00096621593 0.0021144001 -0.0011877987 -390.51038 0 1882000 -390.51038 -390.51038 -0.00019726881 -0.00033203301 -0.00025856211 -1.2113029e-06 -390.51038 0 1882100 -390.51038 -390.51038 -1.7112842e-07 -3.881247e-08 -4.7235712e-07 -2.2156875e-09 -390.51038 0 1882154 -390.51038 -390.51038 7.5324547e-09 -1.8378651e-07 -1.2941128e-07 3.3579515e-07 -390.51038 0 Loop time of 0.833785 on 1 procs for 1114 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506379139 -390.510384875 -390.510384875 Force two-norm initial, final = 0.682461 4.99727e-10 Force max component initial, final = 0.649103 4.04768e-10 Final line search alpha, max atom move = 1 4.04768e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65753 | 0.65753 | 0.65753 | 0.0 | 78.86 Neigh | 0.058155 | 0.058155 | 0.058155 | 0.0 | 6.97 Comm | 0.030185 | 0.030185 | 0.030185 | 0.0 | 3.62 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.14 Other | | 0.08655 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 166 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882154 -390.53676 -390.53676 -201.7776 -97.661383 -76.978186 -430.69324 -390.53676 0 1882200 -390.53907 -390.53907 -13.235616 -46.001596 -5.2173886 11.512136 -390.53907 0 1882300 -390.53924 -390.53924 2.7125069 2.4078421 2.7857113 2.9439673 -390.53924 0 1882400 -390.53927 -390.53927 -0.5607868 -0.34861997 -0.63479176 -0.69894867 -390.53927 0 1882500 -390.53927 -390.53927 -2.1590048 -2.3948793 -2.7001384 -1.3819966 -390.53927 0 1882600 -390.53927 -390.53927 0.016424666 0.019395451 0.01616677 0.013711777 -390.53927 0 1882700 -390.53927 -390.53927 -0.004206696 -0.0018921003 0.0073344506 -0.018062438 -390.53927 0 1882800 -390.53927 -390.53927 0.00011817248 -0.0073568303 -0.00062946397 0.0083408117 -390.53927 0 1882900 -390.53927 -390.53927 -0.002523408 -0.0089194523 0.00635452 -0.0050052916 -390.53927 0 1883000 -390.53927 -390.53927 0.00018715054 0.00024043228 0.00020378406 0.00011723528 -390.53927 0 1883100 -390.53927 -390.53927 6.6476223e-07 2.5922494e-06 -1.9155135e-06 1.3175508e-06 -390.53927 0 1883200 -390.53927 -390.53927 -3.3079572e-06 -1.0274055e-05 -4.8160309e-06 5.1662145e-06 -390.53927 0 1883300 -390.53927 -390.53927 1.167594e-07 1.1763991e-07 1.3343351e-07 9.9204769e-08 -390.53927 0 1883386 -390.53927 -390.53927 5.8600952e-09 5.5145365e-09 5.2087133e-09 6.8570357e-09 -390.53927 0 Loop time of 0.861154 on 1 procs for 1232 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.536756123 -390.539274032 -390.539274032 Force two-norm initial, final = 0.555619 1.26869e-11 Force max component initial, final = 0.518805 8.26118e-12 Final line search alpha, max atom move = 1 8.26118e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69334 | 0.69334 | 0.69334 | 0.0 | 80.51 Neigh | 0.044953 | 0.044953 | 0.044953 | 0.0 | 5.22 Comm | 0.030373 | 0.030373 | 0.030373 | 0.0 | 3.53 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.14 Other | | 0.09103 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883386 -390.55551 -390.55551 -158.50253 -121.994 -85.016154 -268.49744 -390.55551 0 1883400 -390.5561 -390.5561 27.925859 15.601464 49.433385 18.74273 -390.5561 0 1883500 -390.55636 -390.55636 -5.0145242 -7.7288452 -6.0010153 -1.3137122 -390.55636 0 1883600 -390.55638 -390.55638 1.8269016 1.9218432 3.2125939 0.34626783 -390.55638 0 1883700 -390.55638 -390.55638 0.15980424 0.15510965 0.09421342 0.23008965 -390.55638 0 1883800 -390.55638 -390.55638 0.0741662 0.081379282 0.10592084 0.035198474 -390.55638 0 1883900 -390.55638 -390.55638 -0.06150123 -0.024519733 -0.053459403 -0.10652455 -390.55638 0 1884000 -390.55638 -390.55638 0.022606721 0.020243969 0.024275445 0.023300748 -390.55638 0 1884100 -390.55638 -390.55638 0.00055065427 -0.006375382 0.0055730264 0.0024543184 -390.55638 0 1884200 -390.55638 -390.55638 2.6731452e-05 7.0214206e-05 0.00011899088 -0.00010901073 -390.55638 0 1884300 -390.55638 -390.55638 2.35913e-05 0.00020968365 -5.6112509e-05 -8.2797241e-05 -390.55638 0 1884400 -390.55638 -390.55638 -2.1735544e-05 -6.3004116e-05 2.7546914e-05 -2.9749432e-05 -390.55638 0 1884467 -390.55638 -390.55638 -3.1309632e-06 -3.8487787e-06 -2.3822165e-06 -3.1618945e-06 -390.55638 0 Loop time of 0.816697 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.555507816 -390.556377125 -390.556377125 Force two-norm initial, final = 0.37825 6.75721e-09 Force max component initial, final = 0.323322 4.63362e-09 Final line search alpha, max atom move = 1 4.63362e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65251 | 0.65251 | 0.65251 | 0.0 | 79.90 Neigh | 0.046808 | 0.046808 | 0.046808 | 0.0 | 5.73 Comm | 0.028845 | 0.028845 | 0.028845 | 0.0 | 3.53 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.03 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.15 Other | | 0.08712 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884467 -390.55835 -390.55835 -64.763799 -88.709471 -42.939037 -62.642889 -390.55835 0 1884500 -390.55839 -390.55839 -2.768491 -4.0109101 -1.6785183 -2.6160445 -390.55839 0 1884600 -390.5584 -390.5584 -0.54780257 -0.7905634 -0.19378568 -0.65905864 -390.5584 0 1884700 -390.5584 -390.5584 -0.098678577 -0.042988612 -0.2319917 -0.021055417 -390.5584 0 1884800 -390.5584 -390.5584 0.073506277 0.21757968 0.013279341 -0.010340196 -390.5584 0 1884900 -390.5584 -390.5584 -0.012452063 -0.02929759 0.0086061055 -0.016664703 -390.5584 0 1884980 -390.5584 -390.5584 -0.00057471563 -0.003324884 0.0039330384 -0.0023323013 -390.5584 0 Loop time of 0.361351 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.55835149 -390.558402978 -390.558402978 Force two-norm initial, final = 0.141229 7.60721e-06 Force max component initial, final = 0.106802 4.73466e-06 Final line search alpha, max atom move = 1 4.73466e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29452 | 0.29452 | 0.29452 | 0.0 | 81.50 Neigh | 0.014561 | 0.014561 | 0.014561 | 0.0 | 4.03 Comm | 0.012671 | 0.012671 | 0.012671 | 0.0 | 3.51 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.14 Other | | 0.03899 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884980 -390.54546 -390.54546 21.3761 -57.815918 -13.66251 135.60673 -390.54546 0 1885000 -390.54574 -390.54574 -16.167923 -11.735686 -22.165027 -14.603056 -390.54574 0 1885100 -390.54581 -390.54581 5.2048585 6.3314886 3.3842663 5.8988208 -390.54581 0 1885200 -390.54581 -390.54581 -0.010889877 -0.083358263 -0.066720594 0.11740923 -390.54581 0 1885300 -390.54581 -390.54581 0.36459365 -0.2924568 0.19899586 1.1872419 -390.54581 0 1885400 -390.54581 -390.54581 0.0036604259 0.0056128773 0.0014350334 0.0039333668 -390.54581 0 1885500 -390.54581 -390.54581 1.6592923e-05 7.9285347e-06 -0.00015808808 0.00019993831 -390.54581 0 1885600 -390.54581 -390.54581 -7.7811735e-06 3.0463488e-05 2.0221642e-05 -7.4028651e-05 -390.54581 0 1885700 -390.54581 -390.54581 4.044103e-05 7.910409e-05 2.3298687e-05 1.8920313e-05 -390.54581 0 1885793 -390.54581 -390.54581 -1.8667529e-08 -8.4380155e-08 1.8687895e-06 -1.8404119e-06 -390.54581 0 Loop time of 0.593251 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545456446 -390.545810396 -390.545810396 Force two-norm initial, final = 0.185867 3.17182e-09 Force max component initial, final = 0.163243 2.24988e-09 Final line search alpha, max atom move = 1 2.24988e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48232 | 0.48232 | 0.48232 | 0.0 | 81.30 Neigh | 0.024393 | 0.024393 | 0.024393 | 0.0 | 4.11 Comm | 0.020852 | 0.020852 | 0.020852 | 0.0 | 3.51 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.16 Other | | 0.0646 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885793 -390.52149 -390.52149 93.019851 -18.690062 13.200955 284.54866 -390.52149 0 1885800 -390.52228 -390.52228 38.730971 50.547851 -18.315427 83.960488 -390.52228 0 1885900 -390.52252 -390.52252 1.2320946 1.1591319 1.5915632 0.94558866 -390.52252 0 1886000 -390.52253 -390.52253 2.9098889 3.1875248 2.6482354 2.8939064 -390.52253 0 1886100 -390.52253 -390.52253 -0.205128 -0.1657726 -0.17774914 -0.27186225 -390.52253 0 1886200 -390.52253 -390.52253 0.20868341 -0.48951788 0.36381316 0.75175496 -390.52253 0 1886300 -390.52253 -390.52253 0.015146774 0.01400979 0.019846258 0.011584274 -390.52253 0 1886400 -390.52253 -390.52253 -0.0014852604 -0.0014775216 -0.0014612942 -0.0015169655 -390.52253 0 1886446 -390.52253 -390.52253 -0.00058989904 -0.00084665939 -0.0014451735 0.00052213576 -390.52253 0 Loop time of 0.481544 on 1 procs for 653 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.52148799 -390.522530743 -390.522530743 Force two-norm initial, final = 0.357891 2.16436e-06 Force max component initial, final = 0.342576 1.74022e-06 Final line search alpha, max atom move = 1 1.74022e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38565 | 0.38565 | 0.38565 | 0.0 | 80.09 Neigh | 0.026396 | 0.026396 | 0.026396 | 0.0 | 5.48 Comm | 0.017236 | 0.017236 | 0.017236 | 0.0 | 3.58 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.14 Other | | 0.05142 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886446 -390.49192 -390.49192 136.08002 19.265508 24.21696 364.75761 -390.49192 0 1886500 -390.49372 -390.49372 -24.736531 -21.579056 -25.69931 -26.931228 -390.49372 0 1886600 -390.4938 -390.4938 -2.4391234 -3.0119073 -2.2181132 -2.0873498 -390.4938 0 1886700 -390.49381 -390.49381 -1.9520879 -1.0395996 -3.204222 -1.6124421 -390.49381 0 1886800 -390.49381 -390.49381 -0.11491537 -0.11635219 -0.11373085 -0.11466308 -390.49381 0 1886900 -390.49381 -390.49381 -0.10066157 -0.22880697 0.097645161 -0.17082289 -390.49381 0 1887000 -390.49381 -390.49381 0.032541311 -0.03534189 0.22158109 -0.088615263 -390.49381 0 1887100 -390.49381 -390.49381 0.011236015 -0.013447829 0.070179272 -0.023023398 -390.49381 0 1887200 -390.49381 -390.49381 -0.0036473092 0.0026769785 -0.016844638 0.0032257319 -390.49381 0 1887241 -390.49381 -390.49381 0.035621124 0.018417725 0.026504609 0.061941037 -390.49381 0 Loop time of 0.593621 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491922625 -390.493809084 -390.493809084 Force two-norm initial, final = 0.458316 9.00289e-05 Force max component initial, final = 0.439191 7.45645e-05 Final line search alpha, max atom move = 1 7.45645e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46462 | 0.46462 | 0.46462 | 0.0 | 78.27 Neigh | 0.043552 | 0.043552 | 0.043552 | 0.0 | 7.34 Comm | 0.021921 | 0.021921 | 0.021921 | 0.0 | 3.69 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.14 Other | | 0.06256 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887241 -390.46229 -390.46229 161.49867 67.558424 28.14693 388.79064 -390.46229 0 1887300 -390.46447 -390.46447 28.151339 35.231108 32.991342 16.231567 -390.46447 0 1887400 -390.46454 -390.46454 -1.6647722 -3.1919926 0.47634033 -2.2786642 -390.46454 0 1887500 -390.46455 -390.46455 0.012006514 -0.11384547 0.045623755 0.10424126 -390.46455 0 1887600 -390.46455 -390.46455 -0.13344966 0.086086531 -0.50234447 0.015908946 -390.46455 0 1887700 -390.46455 -390.46455 0.43842161 0.58999781 0.53841991 0.18684711 -390.46455 0 1887800 -390.46455 -390.46455 -0.15001017 -0.18583931 -0.36465478 0.10046359 -390.46455 0 1887900 -390.46455 -390.46455 -0.00092597627 0.087023557 -0.089908634 0.00010714802 -390.46455 0 1888000 -390.46455 -390.46455 -0.0050286789 0.020605392 -0.033079874 -0.002611555 -390.46455 0 1888100 -390.46455 -390.46455 -0.0032127227 -0.0029658487 0.00036969897 -0.0070420185 -390.46455 0 1888200 -390.46455 -390.46455 2.2751663e-05 -0.00070086942 8.634392e-05 0.00068278049 -390.46455 0 1888300 -390.46455 -390.46455 0.00012931212 0.00010455446 0.00020631877 7.7063121e-05 -390.46455 0 1888356 -390.46455 -390.46455 5.5227487e-07 1.3666249e-06 -1.7293238e-06 2.0195235e-06 -390.46455 0 Loop time of 0.788794 on 1 procs for 1115 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462294846 -390.464548676 -390.464548676 Force two-norm initial, final = 0.496151 3.86119e-09 Force max component initial, final = 0.468229 2.43168e-09 Final line search alpha, max atom move = 1 2.43168e-09 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63509 | 0.63509 | 0.63509 | 0.0 | 80.51 Neigh | 0.041497 | 0.041497 | 0.041497 | 0.0 | 5.26 Comm | 0.027749 | 0.027749 | 0.027749 | 0.0 | 3.52 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.14 Other | | 0.08313 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888356 -390.49043 -390.49043 -179.43247 -47.88099 -100.49175 -389.92466 -390.49043 0 1888400 -390.49242 -390.49242 20.546877 45.440466 -12.189306 28.389469 -390.49242 0 1888500 -390.4925 -390.4925 0.31232445 0.87728126 0.27042768 -0.2107356 -390.4925 0 1888600 -390.49251 -390.49251 0.46476615 0.78958858 0.32250081 0.28220907 -390.49251 0 1888700 -390.49251 -390.49251 2.2363661 2.917516 2.6929312 1.0986511 -390.49251 0 1888800 -390.49251 -390.49251 0.037366002 -0.029089411 0.015056321 0.12613109 -390.49251 0 1888900 -390.49251 -390.49251 -0.0039784204 -0.021873058 0.0049579887 0.0049798083 -390.49251 0 1889000 -390.49251 -390.49251 -0.00049855449 -0.00021932863 0.00067515257 -0.0019514874 -390.49251 0 1889100 -390.49251 -390.49251 -0.00038144063 -0.00025129704 -0.00053576257 -0.00035726229 -390.49251 0 1889175 -390.49251 -390.49251 0.00010046052 0.00016055897 7.7102382e-05 6.3720208e-05 -390.49251 0 Loop time of 0.608849 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490426771 -390.492506064 -390.492506064 Force two-norm initial, final = 0.503497 2.3596e-07 Force max component initial, final = 0.469722 1.93341e-07 Final line search alpha, max atom move = 1 1.93341e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49261 | 0.49261 | 0.49261 | 0.0 | 80.91 Neigh | 0.026562 | 0.026562 | 0.026562 | 0.0 | 4.36 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 3.51 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.15 Other | | 0.06726 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889175 -390.46349 -390.46349 177.29592 112.56274 41.617011 377.70801 -390.46349 0 1889200 -390.46531 -390.46531 -42.322826 -41.498482 -39.970838 -45.499157 -390.46531 0 1889300 -390.46551 -390.46551 1.604817 0.41214598 3.1927095 1.2095955 -390.46551 0 1889400 -390.46553 -390.46553 1.884185 1.198356 2.3694023 2.0847967 -390.46553 0 1889500 -390.46554 -390.46554 0.068955171 0.0076862405 0.029237795 0.16994148 -390.46554 0 1889600 -390.46554 -390.46554 0.035388481 0.023673068 0.051142961 0.031349414 -390.46554 0 1889700 -390.46554 -390.46554 -0.18447661 -0.096877629 -0.27004649 -0.18650571 -390.46554 0 1889800 -390.46554 -390.46554 -0.074064715 -0.25877717 -0.017803625 0.05438665 -390.46554 0 1889900 -390.46554 -390.46554 0.0050905139 0.0050773423 0.0050553825 0.0051388169 -390.46554 0 1890000 -390.46554 -390.46554 0.0068684009 0.010417919 0.0091446102 0.0010426734 -390.46554 0 1890100 -390.46554 -390.46554 -2.610843e-05 -3.813625e-05 -1.3052886e-05 -2.7136155e-05 -390.46554 0 1890200 -390.46554 -390.46554 -4.9436177e-09 3.422881e-08 -6.2011357e-08 1.2951694e-08 -390.46554 0 1890298 -390.46554 -390.46554 -5.1684653e-08 -5.0992069e-08 -4.7686929e-08 -5.637496e-08 -390.46554 0 Loop time of 0.803365 on 1 procs for 1123 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463490037 -390.465538481 -390.465538481 Force two-norm initial, final = 0.494402 1.0941e-10 Force max component initial, final = 0.454879 6.78852e-11 Final line search alpha, max atom move = 1 6.78852e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63935 | 0.63935 | 0.63935 | 0.0 | 79.58 Neigh | 0.047185 | 0.047185 | 0.047185 | 0.0 | 5.87 Comm | 0.02867 | 0.02867 | 0.02867 | 0.0 | 3.57 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.14 Other | | 0.08679 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890298 -390.44211 -390.44211 190.03992 180.85737 38.74279 350.51961 -390.44211 0 1890300 -390.44222 -390.44222 -93.759715 -84.553349 -94.072946 -102.65285 -390.44222 0 1890400 -390.44391 -390.44391 -8.2084565 -7.6443474 -9.1570091 -7.824013 -390.44391 0 1890500 -390.44394 -390.44394 19.227549 18.996167 21.478305 17.208176 -390.44394 0 1890600 -390.44394 -390.44394 0.049492419 0.83415823 0.19620097 -0.88188194 -390.44394 0 1890700 -390.44394 -390.44394 0.01005948 0.023186308 -0.11970225 0.12669438 -390.44394 0 1890800 -390.44394 -390.44394 0.0028167424 -0.0048712978 0.0072514144 0.0060701108 -390.44394 0 1890900 -390.44394 -390.44394 -0.021335556 -0.029203967 -0.0097599963 -0.025042705 -390.44394 0 1891000 -390.44394 -390.44394 -0.0066992501 -0.0080075847 -0.0047359887 -0.0073541769 -390.44394 0 1891011 -390.44394 -390.44394 -0.0064457991 -0.021430279 -0.0060881036 0.0081809855 -390.44394 0 Loop time of 0.566227 on 1 procs for 713 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.442112932 -390.443938517 -390.443938517 Force two-norm initial, final = 0.491661 3.04909e-05 Force max component initial, final = 0.422261 2.58199e-05 Final line search alpha, max atom move = 1 2.58199e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43666 | 0.43666 | 0.43666 | 0.0 | 77.12 Neigh | 0.047647 | 0.047647 | 0.047647 | 0.0 | 8.41 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 3.71 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.15 Other | | 0.05986 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891011 -390.428 -390.428 160.05105 159.48741 25.1323 295.53345 -390.428 0 1891100 -390.42916 -390.42916 1.9296452 -4.1164963 15.411102 -5.5056704 -390.42916 0 1891200 -390.4292 -390.4292 -5.6307892 -3.6730601 -14.841496 1.6221883 -390.4292 0 1891300 -390.42921 -390.42921 -0.55684038 -0.95557033 0.2031755 -0.91812632 -390.42921 0 1891400 -390.42921 -390.42921 5.20093 5.3224113 1.1840981 9.0962807 -390.42921 0 1891500 -390.42921 -390.42921 -0.0052436192 -0.01155041 0.040711544 -0.044891992 -390.42921 0 1891600 -390.42921 -390.42921 -0.10745626 -0.21725939 -0.10665377 0.001544373 -390.42921 0 1891700 -390.42921 -390.42921 -0.019020648 -0.061877801 0.071339591 -0.066523735 -390.42921 0 1891800 -390.42921 -390.42921 0.082255816 0.14262532 0.01648447 0.087657662 -390.42921 0 1891900 -390.42921 -390.42921 -0.0051948663 -0.0029293801 0.00037147681 -0.013026695 -390.42921 0 1892000 -390.42921 -390.42921 -0.0057786712 -0.010591883 0.0025126158 -0.0092567466 -390.42921 0 1892100 -390.42921 -390.42921 -0.0027304148 0.0030448984 -0.0086436126 -0.0025925302 -390.42921 0 1892200 -390.42921 -390.42921 -0.001197052 0.00037555001 0.0018502709 -0.0058169769 -390.42921 0 1892239 -390.42921 -390.42921 0.0099027601 0.0096194751 0.011235889 0.0088529163 -390.42921 0 Loop time of 0.911044 on 1 procs for 1228 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.427999622 -390.429214422 -390.429214422 Force two-norm initial, final = 0.4166 2.13709e-05 Force max component initial, final = 0.356134 1.35456e-05 Final line search alpha, max atom move = 1 1.35456e-05 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72306 | 0.72306 | 0.72306 | 0.0 | 79.37 Neigh | 0.055551 | 0.055551 | 0.055551 | 0.0 | 6.10 Comm | 0.03282 | 0.03282 | 0.03282 | 0.0 | 3.60 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.15 Other | | 0.09806 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892239 -390.41818 -390.41818 122.5746 133.96867 9.4560956 224.29904 -390.41818 0 1892300 -390.41889 -390.41889 -15.535809 -15.632014 -26.5052 -4.4702125 -390.41889 0 1892400 -390.41895 -390.41895 5.7014405 6.6786839 8.2422749 2.1833626 -390.41895 0 1892500 -390.41898 -390.41898 -3.271607 4.9041525 -19.205136 4.4861626 -390.41898 0 1892600 -390.41898 -390.41898 -0.14572385 -0.31440272 -0.11845074 -0.0043181006 -390.41898 0 1892700 -390.41898 -390.41898 0.81388787 1.3399468 0.32054337 0.78117339 -390.41898 0 1892800 -390.41898 -390.41898 -0.15358982 -0.058939016 -0.17735385 -0.2244766 -390.41898 0 1892900 -390.41898 -390.41898 -0.018308095 -0.015088163 -0.040136647 0.00030052469 -390.41898 0 1893000 -390.41898 -390.41898 -0.00074578974 -0.012458665 0.0040939088 0.006127387 -390.41898 0 1893068 -390.41898 -390.41898 0.020230849 0.0063229942 0.031584675 0.022784877 -390.41898 0 Loop time of 0.614886 on 1 procs for 829 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41817515 -390.418982457 -390.418982457 Force two-norm initial, final = 0.322187 4.8254e-05 Force max component initial, final = 0.270364 3.80858e-05 Final line search alpha, max atom move = 1 3.80858e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47683 | 0.47683 | 0.47683 | 0.0 | 77.55 Neigh | 0.049895 | 0.049895 | 0.049895 | 0.0 | 8.11 Comm | 0.022625 | 0.022625 | 0.022625 | 0.0 | 3.68 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.13 Other | | 0.06455 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893068 -390.41315 -390.41315 106.89921 128.73546 8.8443542 183.11782 -390.41315 0 1893100 -390.41341 -390.41341 78.482065 55.127109 127.06349 53.2556 -390.41341 0 1893200 -390.4135 -390.4135 4.1768952 3.0752276 6.1503595 3.3050986 -390.4135 0 1893300 -390.41353 -390.41353 1.1594175 1.9595703 0.66624205 0.85243997 -390.41353 0 1893400 -390.41353 -390.41353 -0.16942652 -0.081859427 -0.26809247 -0.15832765 -390.41353 0 1893500 -390.41353 -390.41353 1.2637399 1.373674 1.0472824 1.3702633 -390.41353 0 1893600 -390.41353 -390.41353 0.089560125 0.095074758 0.1091321 0.064473522 -390.41353 0 1893700 -390.41353 -390.41353 -0.023153629 -0.0040293686 -0.036965906 -0.028465614 -390.41353 0 1893800 -390.41353 -390.41353 0.082775519 -0.0071751583 0.18148623 0.074015484 -390.41353 0 1893900 -390.41353 -390.41353 0.063921621 0.036767622 0.13437495 0.020622293 -390.41353 0 1894000 -390.41353 -390.41353 -0.0099171952 -0.021830912 -0.009013513 0.0010928392 -390.41353 0 1894100 -390.41353 -390.41353 -0.026774922 -0.020711231 -0.010871049 -0.048742487 -390.41353 0 1894134 -390.41353 -390.41353 0.058620111 0.065975287 0.084668173 0.025216873 -390.41353 0 Loop time of 0.79219 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413148561 -390.413534606 -390.413534606 Force two-norm initial, final = 0.27394 0.000133528 Force max component initial, final = 0.220785 0.000102115 Final line search alpha, max atom move = 1 0.000102115 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62662 | 0.62662 | 0.62662 | 0.0 | 79.10 Neigh | 0.049236 | 0.049236 | 0.049236 | 0.0 | 6.22 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 3.64 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.14 Other | | 0.08615 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894134 -390.40944 -390.40944 44.21528 10.395405 3.413947 118.83649 -390.40944 0 1894200 -390.40952 -390.40952 -2.3592174 5.183749 -20.187055 7.9256541 -390.40952 0 1894300 -390.40954 -390.40954 5.9283584 3.9382921 10.158786 3.6879967 -390.40954 0 1894400 -390.40954 -390.40954 0.15207158 0.021892169 0.34720132 0.087121241 -390.40954 0 1894500 -390.40954 -390.40954 -0.093459908 0.021798719 -0.32242197 0.020243523 -390.40954 0 1894600 -390.40954 -390.40954 0.06571363 -0.39455139 0.69419957 -0.10250729 -390.40954 0 1894700 -390.40954 -390.40954 -0.044226905 -0.057980856 -0.11354526 0.038845403 -390.40954 0 1894800 -390.40954 -390.40954 -0.051457805 -0.039564119 -0.04685105 -0.067958246 -390.40954 0 1894900 -390.40954 -390.40954 -0.00010287354 0.00074649987 -0.00073581107 -0.00031930942 -390.40954 0 1895000 -390.40954 -390.40954 -0.00012871251 -0.00078530823 -0.00046925766 0.00086842835 -390.40954 0 1895100 -390.40954 -390.40954 0.00013588084 6.6634174e-05 0.00013023508 0.00021077326 -390.40954 0 1895200 -390.40954 -390.40954 1.8607089e-07 -1.8436913e-06 8.4791346e-08 2.3171126e-06 -390.40954 0 1895300 -390.40954 -390.40954 -1.0509762e-08 -2.9060074e-09 -3.1654438e-09 -2.5457835e-08 -390.40954 0 1895400 -390.40954 -390.40954 1.4034066e-08 3.2402443e-08 -3.0612619e-08 4.0312374e-08 -390.40954 0 1895471 -390.40954 -390.40954 1.7443489e-09 2.9360654e-09 1.9224618e-09 3.7451937e-10 -390.40954 0 Loop time of 0.934302 on 1 procs for 1337 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409441129 -390.409541399 -390.409541399 Force two-norm initial, final = 0.145009 4.9776e-12 Force max component initial, final = 0.143313 3.54131e-12 Final line search alpha, max atom move = 1 3.54131e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77097 | 0.77097 | 0.77097 | 0.0 | 82.52 Neigh | 0.027628 | 0.027628 | 0.027628 | 0.0 | 2.96 Comm | 0.031888 | 0.031888 | 0.031888 | 0.0 | 3.41 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.03 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.14 Other | | 0.1022 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895471 -390.40589 -390.40589 36.259179 19.282353 3.0050793 86.490106 -390.40589 0 1895500 -390.40593 -390.40593 2.6900683 -1.1285472 9.9036511 -0.70489887 -390.40593 0 1895600 -390.40595 -390.40595 1.9178318 0.024025598 2.5579743 3.1714953 -390.40595 0 1895700 -390.40595 -390.40595 -2.0259639 -0.83840389 -1.2677504 -3.9717374 -390.40595 0 1895800 -390.40595 -390.40595 1.7859088 4.388251 -2.8013112 3.7707867 -390.40595 0 1895900 -390.40595 -390.40595 0.18099369 -0.45047641 0.62122148 0.37223598 -390.40595 0 1896000 -390.40595 -390.40595 0.80628619 1.0183278 0.48505216 0.91547858 -390.40595 0 1896100 -390.40595 -390.40595 0.64973711 0.79159044 0.40475496 0.75286592 -390.40595 0 1896200 -390.40595 -390.40595 0.32956804 0.98715835 -0.17090315 0.17244891 -390.40595 0 1896300 -390.40595 -390.40595 0.081841683 0.053440112 0.10065475 0.091430184 -390.40595 0 1896400 -390.40595 -390.40595 0.0010712117 0.0086398362 -0.0012814554 -0.0041447458 -390.40595 0 1896500 -390.40595 -390.40595 0.0044083067 0.012013701 0.001339466 -0.00012824706 -390.40595 0 1896527 -390.40595 -390.40595 0.003402227 0.0029599913 0.0044908082 0.0027558816 -390.40595 0 Loop time of 0.787755 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405894603 -390.405954903 -390.405954903 Force two-norm initial, final = 0.107687 7.49887e-06 Force max component initial, final = 0.104311 5.41673e-06 Final line search alpha, max atom move = 1 5.41673e-06 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64136 | 0.64136 | 0.64136 | 0.0 | 81.42 Neigh | 0.030156 | 0.030156 | 0.030156 | 0.0 | 3.83 Comm | 0.02764 | 0.02764 | 0.02764 | 0.0 | 3.51 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.15 Other | | 0.08723 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896527 -390.4047 -390.4047 -34.71054 -128.21176 1.5678611 22.512273 -390.4047 0 1896600 -390.40481 -390.40481 -0.11408117 0.076195113 -0.16084772 -0.25759089 -390.40481 0 1896700 -390.40481 -390.40481 -0.016230671 -0.087554823 -0.042051857 0.080914666 -390.40481 0 1896800 -390.40481 -390.40481 -0.0018868087 0.0012116295 -0.0061073226 -0.00076473298 -390.40481 0 1896900 -390.40481 -390.40481 -0.00018186295 -0.00088861064 -0.00039989939 0.00074292118 -390.40481 0 1897000 -390.40481 -390.40481 -0.00020810868 0.00019266505 -0.0010297271 0.00021273597 -390.40481 0 1897086 -390.40481 -390.40481 -7.5504129e-05 0.00074475115 -0.00083996972 -0.00013129381 -390.40481 0 Loop time of 0.422754 on 1 procs for 559 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404696566 -390.404811409 -390.404811409 Force two-norm initial, final = 0.161039 1.37936e-06 Force max component initial, final = 0.154641 1.01301e-06 Final line search alpha, max atom move = 1 1.01301e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34696 | 0.34696 | 0.34696 | 0.0 | 82.07 Neigh | 0.013195 | 0.013195 | 0.013195 | 0.0 | 3.12 Comm | 0.014698 | 0.014698 | 0.014698 | 0.0 | 3.48 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.14 Other | | 0.04722 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897086 -390.40733 -390.40733 -89.273303 -119.2222 -14.133315 -134.46439 -390.40733 0 1897100 -390.40761 -390.40761 -14.635367 -18.884772 -10.720026 -14.301304 -390.40761 0 1897200 -390.40771 -390.40771 2.4045023 3.5459613 5.6987979 -2.0312522 -390.40771 0 1897300 -390.40772 -390.40772 -0.52076547 -1.0054278 0.12571358 -0.6825822 -390.40772 0 1897400 -390.40773 -390.40773 -0.13367019 0.34275969 0.18291343 -0.9266837 -390.40773 0 1897500 -390.40773 -390.40773 1.5039114 1.5410076 1.0430129 1.9277138 -390.40773 0 1897600 -390.40773 -390.40773 -0.087039341 -0.095972025 -0.082852572 -0.082293425 -390.40773 0 1897700 -390.40773 -390.40773 -0.03642439 -0.027994146 -0.069026271 -0.012252752 -390.40773 0 1897800 -390.40773 -390.40773 -0.030782881 0.041259148 -0.057937069 -0.075670722 -390.40773 0 1897814 -390.40773 -390.40773 -0.049256188 -0.00022122515 -0.085786329 -0.061761009 -390.40773 0 Loop time of 0.563119 on 1 procs for 728 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.407326819 -390.40772525 -390.40772525 Force two-norm initial, final = 0.224924 0.000128353 Force max component initial, final = 0.16217 0.000103442 Final line search alpha, max atom move = 1 0.000103442 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45279 | 0.45279 | 0.45279 | 0.0 | 80.41 Neigh | 0.028136 | 0.028136 | 0.028136 | 0.0 | 5.00 Comm | 0.019808 | 0.019808 | 0.019808 | 0.0 | 3.52 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.15 Other | | 0.06139 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897814 -390.41337 -390.41337 -120.94427 -165.0158 -26.813967 -171.00306 -390.41337 0 1897900 -390.41411 -390.41411 1.826216 -2.2700702 9.2872535 -1.5385353 -390.41411 0 1898000 -390.41416 -390.41416 -24.261278 -19.912106 -35.524169 -17.347558 -390.41416 0 1898100 -390.41416 -390.41416 -2.2452469 -1.9164433 -2.7996173 -2.01968 -390.41416 0 1898200 -390.41416 -390.41416 -0.18481313 -0.12971923 -0.25169334 -0.1730268 -390.41416 0 1898300 -390.41416 -390.41416 0.69987754 0.5293136 1.1252519 0.44506716 -390.41416 0 1898400 -390.41416 -390.41416 0.086242013 0.041942756 0.13444395 0.082339329 -390.41416 0 1898500 -390.41416 -390.41416 0.16970013 0.28964681 0.1820322 0.037421375 -390.41416 0 1898532 -390.41416 -390.41416 -0.021742045 -0.020812661 -0.031600389 -0.012813087 -390.41416 0 Loop time of 0.542099 on 1 procs for 718 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413372076 -390.414164974 -390.414164974 Force two-norm initial, final = 0.298142 5.51553e-05 Force max component initial, final = 0.206211 3.8094e-05 Final line search alpha, max atom move = 1 3.8094e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43456 | 0.43456 | 0.43456 | 0.0 | 80.16 Neigh | 0.029273 | 0.029273 | 0.029273 | 0.0 | 5.40 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 3.55 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.15 Other | | 0.05806 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898532 -390.42548 -390.42548 -133.58913 -169.78363 -33.270912 -197.71285 -390.42548 0 1898600 -390.42642 -390.42642 -17.201151 -29.594858 -17.805761 -4.2028344 -390.42642 0 1898700 -390.42647 -390.42647 0.82443593 0.21888909 1.8014103 0.45300846 -390.42647 0 1898800 -390.42648 -390.42648 -0.65222234 -0.8159337 -0.32499794 -0.81573537 -390.42648 0 1898900 -390.42649 -390.42649 0.23268022 -0.127162 0.15933684 0.66586581 -390.42649 0 1899000 -390.42649 -390.42649 -0.10187218 -0.3883206 0.3603285 -0.27762444 -390.42649 0 1899100 -390.42649 -390.42649 -0.032556752 -0.029568562 -0.023854122 -0.044247571 -390.42649 0 1899200 -390.42649 -390.42649 -0.10444441 -0.12903524 -0.08786632 -0.096431667 -390.42649 0 1899300 -390.42649 -390.42649 -0.036751157 -0.039690479 -0.039715094 -0.030847899 -390.42649 0 1899327 -390.42649 -390.42649 0.00079094701 5.1336666e-05 -0.00010896201 0.0024304664 -390.42649 0 Loop time of 0.566441 on 1 procs for 795 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425481808 -390.426486317 -390.426486317 Force two-norm initial, final = 0.329596 1.08667e-05 Force max component initial, final = 0.238358 3.00275e-06 Final line search alpha, max atom move = 1 3.00275e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46378 | 0.46378 | 0.46378 | 0.0 | 81.88 Neigh | 0.020371 | 0.020371 | 0.020371 | 0.0 | 3.60 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 3.47 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.14 Other | | 0.06167 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899327 -390.44191 -390.44191 -98.810467 -99.524842 -20.036878 -176.86968 -390.44191 0 1899400 -390.44289 -390.44289 -4.3064939 4.9726821 -11.57222 -6.3199437 -390.44289 0 1899500 -390.44291 -390.44291 1.1608615 1.5276933 0.15336121 1.8015301 -390.44291 0 1899600 -390.44291 -390.44291 0.3006591 -0.010822713 0.53162075 0.38117928 -390.44291 0 1899700 -390.44291 -390.44291 -0.37933452 -0.38781446 -0.32039173 -0.42979737 -390.44291 0 1899800 -390.44291 -390.44291 -0.25262439 0.14380012 -0.85377324 -0.047900034 -390.44291 0 1899900 -390.44291 -390.44291 -0.44870679 -0.39254627 -0.49063376 -0.46294034 -390.44291 0 1900000 -390.44291 -390.44291 0.005501569 0.013588933 -0.0030065817 0.0059223562 -390.44291 0 1900100 -390.44291 -390.44291 0.0071820505 0.00031399548 0.0074884488 0.013743707 -390.44291 0 1900200 -390.44291 -390.44291 0.0026083312 -8.2822608e-05 0.0063913697 0.0015164464 -390.44291 0 1900300 -390.44291 -390.44291 -1.4932858e-06 0.00027075086 -0.00024215222 -3.3078495e-05 -390.44291 0 1900340 -390.44291 -390.44291 0.00019339812 0.00034673087 4.5189649e-05 0.00018827383 -390.44291 0 Loop time of 0.757785 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441914492 -390.442909542 -390.442909542 Force two-norm initial, final = 0.262383 4.81803e-07 Force max component initial, final = 0.213172 4.17842e-07 Final line search alpha, max atom move = 1 4.17842e-07 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61834 | 0.61834 | 0.61834 | 0.0 | 81.60 Neigh | 0.028369 | 0.028369 | 0.028369 | 0.0 | 3.74 Comm | 0.026444 | 0.026444 | 0.026444 | 0.0 | 3.49 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.15 Other | | 0.08334 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900340 -390.45987 -390.45987 -57.682696 -39.957463 -6.9817164 -126.10891 -390.45987 0 1900400 -390.46067 -390.46067 -1.5682155 -8.6119129 3.4202054 0.48706113 -390.46067 0 1900500 -390.4607 -390.4607 -7.6107636 -7.0228147 -7.4804797 -8.3289964 -390.4607 0 1900600 -390.4607 -390.4607 0.21516011 0.44088272 -0.42293096 0.62752858 -390.4607 0 1900700 -390.4607 -390.4607 -0.080152583 -0.15960272 -0.052015906 -0.028839121 -390.4607 0 1900800 -390.4607 -390.4607 -0.019301663 -0.019751309 -0.027766319 -0.01038736 -390.4607 0 1900900 -390.4607 -390.4607 0.1194686 0.29808032 0.0061747318 0.054150741 -390.4607 0 1901000 -390.4607 -390.4607 -0.0085845689 -0.01562537 -0.033961101 0.023832765 -390.4607 0 1901100 -390.4607 -390.4607 0.0086934164 -0.012183271 0.013992232 0.024271288 -390.4607 0 1901200 -390.4607 -390.4607 0.0087807658 0.0074646705 0.0050602518 0.013817375 -390.4607 0 1901248 -390.4607 -390.4607 0.0042786165 0.0074602816 -0.0011955932 0.0065711612 -390.4607 0 Loop time of 0.687985 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459873127 -390.46070173 -390.46070173 Force two-norm initial, final = 0.179431 1.42851e-05 Force max component initial, final = 0.151965 8.98859e-06 Final line search alpha, max atom move = 1 8.98859e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55902 | 0.55902 | 0.55902 | 0.0 | 81.25 Neigh | 0.02691 | 0.02691 | 0.02691 | 0.0 | 3.91 Comm | 0.024197 | 0.024197 | 0.024197 | 0.0 | 3.52 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.15 Other | | 0.07663 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901248 -390.47683 -390.47683 -73.505583 -25.170889 -0.31925042 -195.02661 -390.47683 0 1901300 -390.47783 -390.47783 -2.4685914 -2.7647589 -1.6573766 -2.9836386 -390.47783 0 1901400 -390.47792 -390.47792 -7.6911321 -2.8741679 -6.1145695 -14.084659 -390.47792 0 1901500 -390.47794 -390.47794 0.18737799 0.26604402 0.019585593 0.27650436 -390.47794 0 1901600 -390.47794 -390.47794 0.014155718 0.02385691 -0.36932357 0.38793381 -390.47794 0 1901700 -390.47794 -390.47794 -0.021244399 -0.0030926184 -0.055257578 -0.0053829996 -390.47794 0 1901800 -390.47794 -390.47794 1.3262486 1.4633154 1.0483681 1.4670622 -390.47794 0 1901900 -390.47794 -390.47794 0.019867866 -0.040352728 0.0095626626 0.090393664 -390.47794 0 1901937 -390.47794 -390.47794 -0.014868346 -0.014775916 -0.019396753 -0.01043237 -390.47794 0 Loop time of 0.558058 on 1 procs for 689 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476831491 -390.477937867 -390.477937867 Force two-norm initial, final = 0.249171 3.71561e-05 Force max component initial, final = 0.234979 2.33606e-05 Final line search alpha, max atom move = 1 2.33606e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42897 | 0.42897 | 0.42897 | 0.0 | 76.87 Neigh | 0.049754 | 0.049754 | 0.049754 | 0.0 | 8.92 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 3.69 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.14 Other | | 0.05779 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 123 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901937 -390.49269 -390.49269 -27.386325 27.426798 13.370136 -122.95591 -390.49269 0 1902000 -390.49309 -390.49309 -1.4632525 -1.7314644 -1.7956407 -0.86265221 -390.49309 0 1902100 -390.49311 -390.49311 -0.086095801 -0.17259656 -0.22703913 0.14134828 -390.49311 0 1902200 -390.49312 -390.49312 1.0865352 0.91120097 0.88221367 1.4661909 -390.49312 0 1902300 -390.49312 -390.49312 0.46776167 0.24372126 -0.09003382 1.2495976 -390.49312 0 1902400 -390.49312 -390.49312 -0.1357259 -0.066959825 -0.16478344 -0.17543442 -390.49312 0 1902500 -390.49312 -390.49312 -0.028831065 -0.24043275 0.16549989 -0.011560341 -390.49312 0 1902600 -390.49312 -390.49312 0.26573454 0.21622411 0.23769508 0.34328442 -390.49312 0 1902683 -390.49312 -390.49312 -0.00031590839 -0.0012704556 0.0019459453 -0.0016232148 -390.49312 0 Loop time of 0.544202 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492691227 -390.493116654 -390.493116654 Force two-norm initial, final = 0.160446 2.43109e-05 Force max component initial, final = 0.148104 5.83792e-06 Final line search alpha, max atom move = 1 5.83792e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44129 | 0.44129 | 0.44129 | 0.0 | 81.09 Neigh | 0.024807 | 0.024807 | 0.024807 | 0.0 | 4.56 Comm | 0.01906 | 0.01906 | 0.01906 | 0.0 | 3.50 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.15 Other | | 0.05812 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902683 -390.50112 -390.50112 -0.035517385 49.109162 31.837281 -81.052996 -390.50112 0 1902700 -390.50117 -390.50117 5.8144429 -1.9108099 7.8614523 11.492686 -390.50117 0 1902800 -390.50118 -390.50118 0.6739549 0.32688905 0.63208197 1.0628937 -390.50118 0 1902900 -390.50118 -390.50118 0.87025454 0.38757703 1.0214149 1.2017717 -390.50118 0 1903000 -390.50118 -390.50118 0.0042267856 0.028758163 -0.081305966 0.065228159 -390.50118 0 1903062 -390.50118 -390.50118 0.041744945 0.025039334 0.065543869 0.034651632 -390.50118 0 Loop time of 0.274628 on 1 procs for 379 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501121333 -390.501182809 -390.501182809 Force two-norm initial, final = 0.121138 0.000110705 Force max component initial, final = 0.097617 7.89335e-05 Final line search alpha, max atom move = 1 7.89335e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21826 | 0.21826 | 0.21826 | 0.0 | 79.47 Neigh | 0.018374 | 0.018374 | 0.018374 | 0.0 | 6.69 Comm | 0.0097415 | 0.0097415 | 0.0097415 | 0.0 | 3.55 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.13 Other | | 0.02781 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903062 -390.4974 -390.4974 55.928249 70.866861 58.843348 38.074538 -390.4974 0 1903100 -390.49756 -390.49756 6.1154107 9.8215314 3.3274012 5.1972995 -390.49756 0 1903200 -390.49757 -390.49757 1.0208709 1.9269866 2.4166961 -1.2810699 -390.49757 0 1903300 -390.49757 -390.49757 1.9169277 2.5085505 0.65822497 2.5840076 -390.49757 0 1903400 -390.49757 -390.49757 0.023524738 0.067782757 -0.046772737 0.049564194 -390.49757 0 1903500 -390.49757 -390.49757 -0.0030004594 -0.0023615656 -0.0050828063 -0.0015570062 -390.49757 0 1903600 -390.49757 -390.49757 -0.00033602545 -0.00046940839 -0.00051647868 -2.2189278e-05 -390.49757 0 1903700 -390.49757 -390.49757 -0.00068477358 -0.002056539 -0.0011592105 0.0011614288 -390.49757 0 1903800 -390.49757 -390.49757 -1.7731881e-05 -1.4507989e-05 -9.0729495e-06 -2.9614705e-05 -390.49757 0 1903900 -390.49757 -390.49757 3.6798876e-08 4.7835419e-08 2.9255979e-08 3.3305231e-08 -390.49757 0 1903997 -390.49757 -390.49757 3.3328598e-09 3.5428743e-09 -3.7887474e-09 1.0244453e-08 -390.49757 0 Loop time of 0.695623 on 1 procs for 935 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497403787 -390.497572315 -390.497572315 Force two-norm initial, final = 0.127417 1.40587e-11 Force max component initial, final = 0.0853487 1.23392e-11 Final line search alpha, max atom move = 1 1.23392e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58198 | 0.58198 | 0.58198 | 0.0 | 83.66 Neigh | 0.01224 | 0.01224 | 0.01224 | 0.0 | 1.76 Comm | 0.023408 | 0.023408 | 0.023408 | 0.0 | 3.37 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.15 Other | | 0.07677 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903997 -390.48147 -390.48147 112.19749 94.965255 80.286957 161.34026 -390.48147 0 1904000 -390.48154 -390.48154 118.98679 131.29798 146.79326 78.869145 -390.48154 0 1904100 -390.48258 -390.48258 6.9498458 9.9780575 2.0306371 8.8408428 -390.48258 0 1904200 -390.4826 -390.4826 0.53474658 2.8335864 1.8337522 -3.0630989 -390.4826 0 1904300 -390.4826 -390.4826 -0.11647143 -0.95144787 0.75778597 -0.1557524 -390.4826 0 1904400 -390.4826 -390.4826 -0.077569878 0.12089602 -0.24959457 -0.10401108 -390.4826 0 1904500 -390.4826 -390.4826 0.045765793 0.036334938 0.0030987072 0.097863733 -390.4826 0 1904600 -390.4826 -390.4826 -0.043292256 -0.077417251 -0.010053405 -0.042406112 -390.4826 0 1904700 -390.4826 -390.4826 -0.0002188434 -0.0021383957 0.0026290647 -0.0011471992 -390.4826 0 1904800 -390.4826 -390.4826 0.0001058303 0.0013593176 -0.0004768663 -0.00056496042 -390.4826 0 1904900 -390.4826 -390.4826 1.553288e-05 -0.00011822092 4.2996086e-05 0.00012182348 -390.4826 0 1904936 -390.4826 -390.4826 1.6104907e-05 -1.6056623e-05 7.4048089e-05 -9.6767444e-06 -390.4826 0 Loop time of 0.687866 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48147031 -390.482603311 -390.482603311 Force two-norm initial, final = 0.265396 9.4771e-08 Force max component initial, final = 0.19433 8.92067e-08 Final line search alpha, max atom move = 1 8.92067e-08 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55426 | 0.55426 | 0.55426 | 0.0 | 80.58 Neigh | 0.03574 | 0.03574 | 0.03574 | 0.0 | 5.20 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 3.51 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.14 Other | | 0.07255 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904936 -390.45799 -390.45799 129.74028 75.345626 73.890257 239.98494 -390.45799 0 1905000 -390.46006 -390.46006 44.313285 7.9699441 70.561663 54.408248 -390.46006 0 1905100 -390.46017 -390.46017 -8.9310919 -9.4175671 -10.386281 -6.9894279 -390.46017 0 1905200 -390.46018 -390.46018 -0.16996834 0.77358867 -0.25292641 -1.0305673 -390.46018 0 1905300 -390.46018 -390.46018 0.11682533 0.1709567 0.02609783 0.15342146 -390.46018 0 1905400 -390.46018 -390.46018 -0.7589289 -1.1789082 -0.22721384 -0.87066463 -390.46018 0 1905480 -390.46018 -390.46018 0.020986764 0.01877976 0.016395765 0.027784766 -390.46018 0 Loop time of 0.459095 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457985758 -390.460183904 -390.460183904 Force two-norm initial, final = 0.346211 5.17241e-05 Force max component initial, final = 0.289127 3.34707e-05 Final line search alpha, max atom move = 1 3.34707e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33904 | 0.33904 | 0.33904 | 0.0 | 73.85 Neigh | 0.055761 | 0.055761 | 0.055761 | 0.0 | 12.15 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 3.92 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.04564 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905480 -390.42932 -390.42932 155.8878 48.556124 67.843902 351.26337 -390.42932 0 1905500 -390.43212 -390.43212 -41.668608 -67.568722 -31.061321 -26.375781 -390.43212 0 1905600 -390.43258 -390.43258 -2.5669958 -15.523462 1.8525438 5.9699311 -390.43258 0 1905700 -390.43264 -390.43264 3.8349862 2.6551955 2.6669883 6.1827749 -390.43264 0 1905800 -390.43265 -390.43265 -2.1888478 -2.5348737 -1.5067957 -2.5248739 -390.43265 0 1905900 -390.43265 -390.43265 -0.0090553342 -0.40378781 0.087656173 0.28896564 -390.43265 0 1906000 -390.43265 -390.43265 0.82665374 -0.16735136 1.3019524 1.3453602 -390.43265 0 1906100 -390.43265 -390.43265 -0.033970134 -0.037434672 -0.059219473 -0.005256258 -390.43265 0 1906200 -390.43265 -390.43265 0.018023997 0.039280845 0.007075771 0.0077153756 -390.43265 0 1906300 -390.43265 -390.43265 -0.004675962 -0.023689094 0.018198587 -0.008537379 -390.43265 0 1906327 -390.43265 -390.43265 0.00030131613 -0.00015194711 0.00095067188 0.00010522361 -390.43265 0 Loop time of 0.64259 on 1 procs for 847 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.429324882 -390.432648505 -390.432648505 Force two-norm initial, final = 0.467127 2.91759e-06 Force max component initial, final = 0.423321 1.14612e-06 Final line search alpha, max atom move = 1 1.14612e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48708 | 0.48708 | 0.48708 | 0.0 | 75.80 Neigh | 0.067991 | 0.067991 | 0.067991 | 0.0 | 10.58 Comm | 0.023676 | 0.023676 | 0.023676 | 0.0 | 3.68 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.13 Other | | 0.06285 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906327 -390.40048 -390.40048 195.64167 71.115419 91.136157 424.67342 -390.40048 0 1906400 -390.4043 -390.4043 26.739339 28.249116 33.25356 18.715341 -390.4043 0 1906500 -390.40445 -390.40445 -17.023797 -8.1080177 -23.099541 -19.863834 -390.40445 0 1906600 -390.40448 -390.40448 1.5856433 2.0251374 0.96820803 1.7635844 -390.40448 0 1906700 -390.40448 -390.40448 -0.15762192 -0.13123494 -0.37144201 0.029811183 -390.40448 0 1906800 -390.40448 -390.40448 2.7353159 2.2537974 3.5054423 2.4467079 -390.40448 0 1906900 -390.40449 -390.40449 0.30380689 -0.087193698 0.71954138 0.27907297 -390.40449 0 1907000 -390.40449 -390.40449 0.66826633 0.76720273 0.63445905 0.6031372 -390.40449 0 1907100 -390.40449 -390.40449 -0.0368584 0.04514112 -0.076972606 -0.078743712 -390.40449 0 1907200 -390.40449 -390.40449 0.0086758562 -0.0016476859 0.017038831 0.010636424 -390.40449 0 1907300 -390.40449 -390.40449 0.0066096833 0.0028615214 0.0073241906 0.0096433378 -390.40449 0 1907318 -390.40449 -390.40449 0.0054493207 0.0073107719 0.014567413 -0.0055302226 -390.40449 0 Loop time of 0.752065 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.400479175 -390.404485089 -390.404485089 Force two-norm initial, final = 0.562006 2.22654e-05 Force max component initial, final = 0.512 1.75707e-05 Final line search alpha, max atom move = 1 1.75707e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5842 | 0.5842 | 0.5842 | 0.0 | 77.68 Neigh | 0.061751 | 0.061751 | 0.061751 | 0.0 | 8.21 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 3.63 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.14 Other | | 0.07756 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907318 -390.37486 -390.37486 190.45554 89.41689 46.081251 435.86848 -390.37486 0 1907400 -390.37872 -390.37872 28.376377 7.5478303 29.399095 48.182207 -390.37872 0 1907500 -390.37889 -390.37889 9.4933447 -8.9872578 18.404831 19.062461 -390.37889 0 1907600 -390.37891 -390.37891 3.2288036 5.6213017 2.0866688 1.9784404 -390.37891 0 1907700 -390.37892 -390.37892 -2.330685 -0.23423136 -3.5864189 -3.1714047 -390.37892 0 1907800 -390.37892 -390.37892 1.2192702 1.249266 1.7903579 0.61818675 -390.37892 0 1907900 -390.37892 -390.37892 -0.10209618 -0.1010884 -0.17734085 -0.027859285 -390.37892 0 1908000 -390.37892 -390.37892 0.055506173 -0.57513781 -0.18509828 0.9267546 -390.37892 0 1908100 -390.37892 -390.37892 -0.0096960103 -0.027152631 -0.014964044 0.013028644 -390.37892 0 1908200 -390.37892 -390.37892 0.00017906258 0.00094195409 -0.0036131342 0.0032083678 -390.37892 0 1908300 -390.37892 -390.37892 0.00015555603 -0.015787361 0.0094409455 0.0068130838 -390.37892 0 1908400 -390.37892 -390.37892 -0.010921706 -0.011965878 -0.0086277616 -0.012171479 -390.37892 0 1908454 -390.37892 -390.37892 -0.001745553 -0.0013697471 0.00065544528 -0.004522357 -390.37892 0 Loop time of 0.910872 on 1 procs for 1136 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37486492 -390.378918306 -390.378918306 Force two-norm initial, final = 0.568928 5.79498e-06 Force max component initial, final = 0.525712 5.45378e-06 Final line search alpha, max atom move = 1 5.45378e-06 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68639 | 0.68639 | 0.68639 | 0.0 | 75.35 Neigh | 0.097168 | 0.097168 | 0.097168 | 0.0 | 10.67 Comm | 0.034259 | 0.034259 | 0.034259 | 0.0 | 3.76 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.13 Other | | 0.09165 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 248 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908454 -390.3537 -390.3537 188.92931 133.97152 53.676136 379.14027 -390.3537 0 1908500 -390.35641 -390.35641 -6.8674516 16.214102 0.0892297 -36.905687 -390.35641 0 1908600 -390.35648 -390.35648 -4.076572 0.2405789 -4.117306 -8.3529888 -390.35648 0 1908700 -390.35654 -390.35654 -3.2735228 -1.6371424 -3.6125702 -4.5708558 -390.35654 0 1908800 -390.35656 -390.35656 -0.42700541 -0.048623581 -0.45528234 -0.77711032 -390.35656 0 1908900 -390.35656 -390.35656 0.25289188 0.53912834 -0.28932081 0.50886812 -390.35656 0 1909000 -390.35656 -390.35656 0.54656915 0.43749837 0.47274846 0.72946061 -390.35656 0 1909100 -390.35656 -390.35656 0.018869616 0.0035261047 0.018001801 0.035080942 -390.35656 0 1909200 -390.35656 -390.35656 -0.050018119 -0.099230333 -0.054604025 0.00378 -390.35656 0 1909300 -390.35656 -390.35656 0.023890449 0.032244903 0.0088649178 0.030561525 -390.35656 0 1909340 -390.35656 -390.35656 0.0036458032 0.0042872031 0.0073957158 -0.0007455094 -390.35656 0 Loop time of 0.697318 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35370418 -390.356556774 -390.356556774 Force two-norm initial, final = 0.517456 1.27472e-05 Force max component initial, final = 0.457487 8.92784e-06 Final line search alpha, max atom move = 1 8.92784e-06 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52139 | 0.52139 | 0.52139 | 0.0 | 74.77 Neigh | 0.078561 | 0.078561 | 0.078561 | 0.0 | 11.27 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 3.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.14 Other | | 0.0699 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 212 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909340 -390.33581 -390.33581 139.41368 72.461981 22.660105 323.11896 -390.33581 0 1909400 -390.33783 -390.33783 -23.200806 -67.428707 -21.8124 19.63869 -390.33783 0 1909500 -390.33791 -390.33791 23.459939 7.5975229 26.327207 36.455087 -390.33791 0 1909600 -390.33794 -390.33794 -3.1286054 -3.8245 -1.587514 -3.9738022 -390.33794 0 1909700 -390.33794 -390.33794 -0.21356011 -1.0662532 0.26033508 0.16523784 -390.33794 0 1909800 -390.33794 -390.33794 -0.053633916 -0.022621758 0.25786185 -0.39614184 -390.33794 0 1909900 -390.33794 -390.33794 0.04826709 -0.015383032 0.00026419652 0.1599201 -390.33794 0 1910000 -390.33794 -390.33794 -0.041337087 -0.0045015264 -0.10057475 -0.018934984 -390.33794 0 1910100 -390.33794 -390.33794 0.071970811 0.047088867 0.044890229 0.12393334 -390.33794 0 1910200 -390.33794 -390.33794 -0.0090273106 -0.015151685 -0.0076077408 -0.004322506 -390.33794 0 1910300 -390.33794 -390.33794 0.00057812903 -0.0010685798 0.00071594929 0.0020870176 -390.33794 0 1910313 -390.33794 -390.33794 0.00024701983 0.00021995274 -0.00017253806 0.0006936448 -390.33794 0 Loop time of 0.760063 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335807956 -390.337937901 -390.337937901 Force two-norm initial, final = 0.425932 1.37988e-06 Force max component initial, final = 0.390018 8.37181e-07 Final line search alpha, max atom move = 1 8.37181e-07 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58423 | 0.58423 | 0.58423 | 0.0 | 76.87 Neigh | 0.06801 | 0.06801 | 0.06801 | 0.0 | 8.95 Comm | 0.028258 | 0.028258 | 0.028258 | 0.0 | 3.72 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.13 Other | | 0.07835 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 190 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910313 -390.31891 -390.31891 117.52794 47.920855 16.764799 287.89818 -390.31891 0 1910400 -390.32042 -390.32042 -15.008236 19.156329 -18.839997 -45.341039 -390.32042 0 1910500 -390.32046 -390.32046 -6.0495642 -8.8357623 -5.6281332 -3.6847971 -390.32046 0 1910600 -390.32047 -390.32047 2.2407832 7.0573486 1.3569148 -1.6919139 -390.32047 0 1910700 -390.32047 -390.32047 -0.88111739 -0.6880693 -0.9319595 -1.0233234 -390.32047 0 1910800 -390.32048 -390.32048 -0.10278615 -0.31325745 0.15158845 -0.14668946 -390.32048 0 1910900 -390.32048 -390.32048 -0.7191156 -1.2202842 -0.88966118 -0.047401364 -390.32048 0 1911000 -390.32048 -390.32048 -0.16946006 0.40385903 -0.6689988 -0.24324042 -390.32048 0 1911100 -390.32048 -390.32048 0.0053601235 0.017798254 0.0020908056 -0.0038086889 -390.32048 0 1911200 -390.32048 -390.32048 0.0095930744 0.0081864211 0.0077511637 0.012841638 -390.32048 0 1911203 -390.32048 -390.32048 -0.00030216701 0.00013533017 -0.00037645068 -0.00066538051 -390.32048 0 Loop time of 0.724242 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.318906938 -390.320476653 -390.320476653 Force two-norm initial, final = 0.374896 1.68775e-06 Force max component initial, final = 0.34759 8.03273e-07 Final line search alpha, max atom move = 1 8.03273e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.527 | 0.527 | 0.527 | 0.0 | 72.77 Neigh | 0.097973 | 0.097973 | 0.097973 | 0.0 | 13.53 Comm | 0.028154 | 0.028154 | 0.028154 | 0.0 | 3.89 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.13 Other | | 0.07002 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 262 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911203 -390.30357 -390.30357 91.044572 48.667413 -13.27388 237.74018 -390.30357 0 1911300 -390.30459 -390.30459 -17.761579 -9.0021257 -19.999734 -24.282876 -390.30459 0 1911400 -390.3046 -390.3046 -5.019672 -5.385434 -4.8382734 -4.8353087 -390.3046 0 1911500 -390.30462 -390.30462 8.5961309 14.7736 7.6954205 3.3193727 -390.30462 0 1911600 -390.30462 -390.30462 -0.47751574 0.93456364 -2.0548964 -0.31221444 -390.30462 0 1911700 -390.30462 -390.30462 0.10156787 0.30537772 -0.1660712 0.16539711 -390.30462 0 1911800 -390.30462 -390.30462 0.0069961855 0.027445561 -0.058825748 0.052368744 -390.30462 0 1911900 -390.30462 -390.30462 -0.80120397 -1.4934696 -0.16465605 -0.74548627 -390.30462 0 1912000 -390.30462 -390.30462 0.013001814 0.066809985 0.10847047 -0.13627501 -390.30462 0 1912100 -390.30462 -390.30462 0.001948429 0.00071578792 0.0065725857 -0.0014430867 -390.30462 0 1912183 -390.30462 -390.30462 -0.0022448426 -0.002718305 -0.0021718911 -0.0018443319 -390.30462 0 Loop time of 0.765527 on 1 procs for 980 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.30356664 -390.304621436 -390.304621436 Force two-norm initial, final = 0.311347 5.40181e-06 Force max component initial, final = 0.287091 3.28306e-06 Final line search alpha, max atom move = 1 3.28306e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58142 | 0.58142 | 0.58142 | 0.0 | 75.95 Neigh | 0.076759 | 0.076759 | 0.076759 | 0.0 | 10.03 Comm | 0.028883 | 0.028883 | 0.028883 | 0.0 | 3.77 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.14 Other | | 0.07726 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 202 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912183 -390.29126 -390.29126 63.404242 53.926832 -49.865515 186.15141 -390.29126 0 1912200 -390.29182 -390.29182 36.903997 -0.75205417 39.83103 71.633016 -390.29182 0 1912300 -390.29191 -390.29191 -4.1889338 7.4629373 -9.585233 -10.444506 -390.29191 0 1912400 -390.29193 -390.29193 0.62431361 2.3965017 -0.14840047 -0.37516042 -390.29193 0 1912500 -390.29194 -390.29194 -0.83109256 -0.13730593 -0.82885839 -1.5271134 -390.29194 0 1912600 -390.29194 -390.29194 0.2031685 0.18571408 0.33982881 0.08396262 -390.29194 0 1912700 -390.29194 -390.29194 0.099035441 0.12082959 -0.0065249783 0.18280171 -390.29194 0 1912800 -390.29194 -390.29194 -0.12777344 0.089703151 -0.30178855 -0.1712349 -390.29194 0 1912900 -390.29194 -390.29194 0.027416349 0.0043261331 0.027249845 0.050673069 -390.29194 0 1913000 -390.29194 -390.29194 0.0070113939 -0.0033826801 0.021669308 0.0027475534 -390.29194 0 1913100 -390.29194 -390.29194 0.0032902479 0.0055522875 0.0055848741 -0.0012664177 -390.29194 0 1913200 -390.29194 -390.29194 0.0013814186 0.0011127468 0.00058018056 0.0024513283 -390.29194 0 1913300 -390.29194 -390.29194 0.0001764904 0.00088295356 -2.4692968e-05 -0.00032878939 -390.29194 0 1913355 -390.29194 -390.29194 -3.380445e-05 -7.0119114e-05 -5.2019295e-05 2.0725057e-05 -390.29194 0 Loop time of 0.873924 on 1 procs for 1172 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.291262677 -390.29194304 -390.29194304 Force two-norm initial, final = 0.255087 1.12073e-07 Force max component initial, final = 0.22483 8.46984e-08 Final line search alpha, max atom move = 1 8.46984e-08 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69059 | 0.69059 | 0.69059 | 0.0 | 79.02 Neigh | 0.058732 | 0.058732 | 0.058732 | 0.0 | 6.72 Comm | 0.031317 | 0.031317 | 0.031317 | 0.0 | 3.58 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.15 Other | | 0.09176 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913355 -390.28289 -390.28289 67.520505 96.401578 -39.919858 146.07979 -390.28289 0 1913400 -390.28325 -390.28325 -19.371473 -17.070141 -28.314099 -12.730178 -390.28325 0 1913500 -390.28329 -390.28329 -9.6285356 -3.4361458 -19.634353 -5.8151085 -390.28329 0 1913600 -390.2833 -390.2833 -4.0804126 0.7860413 -11.175446 -1.8518331 -390.2833 0 1913700 -390.2833 -390.2833 1.9422958 1.4958507 2.9503111 1.3807256 -390.2833 0 1913800 -390.2833 -390.2833 7.0481091 7.40092 8.1340587 5.6093486 -390.2833 0 1913900 -390.2833 -390.2833 5.756567 7.7321046 4.4227938 5.1148025 -390.2833 0 1914000 -390.2833 -390.2833 -0.42197065 0.96103404 -2.3166123 0.089666329 -390.2833 0 1914100 -390.2833 -390.2833 -0.21401891 -0.20950955 -0.23454228 -0.19800491 -390.2833 0 1914200 -390.2833 -390.2833 -0.045524801 -0.048076241 -0.043404402 -0.045093761 -390.2833 0 1914300 -390.2833 -390.2833 -0.018703464 -0.031802686 -0.035417734 0.011110026 -390.2833 0 1914400 -390.2833 -390.2833 0.0019003527 -0.0012655235 0.012737077 -0.0057704952 -390.2833 0 1914500 -390.2833 -390.2833 -2.2011798e-05 -0.00012817585 0.00012731246 -6.5171996e-05 -390.2833 0 1914565 -390.2833 -390.2833 -0.00018385224 -0.0011211464 -0.00035203773 0.00092162742 -390.2833 0 Loop time of 0.881556 on 1 procs for 1210 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282893493 -390.283303777 -390.283303777 Force two-norm initial, final = 0.225975 1.99493e-06 Force max component initial, final = 0.176461 1.35439e-06 Final line search alpha, max atom move = 1 1.35439e-06 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73655 | 0.73655 | 0.73655 | 0.0 | 83.55 Neigh | 0.015728 | 0.015728 | 0.015728 | 0.0 | 1.78 Comm | 0.029821 | 0.029821 | 0.029821 | 0.0 | 3.38 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.15 Other | | 0.09792 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14429 ave 14429 max 14429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14429 Ave neighs/atom = 124.388 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914565 -390.27906 -390.27906 81.778756 153.53704 -26.545311 118.34454 -390.27906 0 1914600 -390.27928 -390.27928 -54.407109 -57.174698 -59.848146 -46.198485 -390.27928 0 1914700 -390.27931 -390.27931 -1.5422326 -2.3567544 -0.31024987 -1.9596934 -390.27931 0 1914800 -390.27932 -390.27932 0.84068764 0.17656861 2.3252766 0.020217663 -390.27932 0 1914900 -390.27932 -390.27932 -0.045295937 -0.31558718 0.48668561 -0.30698625 -390.27932 0 1915000 -390.27932 -390.27932 0.88389481 0.63319713 0.97691265 1.0415747 -390.27932 0 1915100 -390.27932 -390.27932 0.35834189 0.2764331 0.53925178 0.25934079 -390.27932 0 1915200 -390.27932 -390.27932 -0.020809686 -0.0065298963 -0.009615571 -0.04628359 -390.27932 0 1915210 -390.27932 -390.27932 -0.0049328862 -0.0070825371 -0.0078229878 0.00010686623 -390.27932 0 Loop time of 0.463012 on 1 procs for 645 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279064636 -390.279318179 -390.279318179 Force two-norm initial, final = 0.241316 1.57514e-05 Force max component initial, final = 0.185494 9.45322e-06 Final line search alpha, max atom move = 1 9.45322e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37248 | 0.37248 | 0.37248 | 0.0 | 80.45 Neigh | 0.024534 | 0.024534 | 0.024534 | 0.0 | 5.30 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 3.54 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.14 Other | | 0.04886 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915210 -390.2788 -390.2788 15.626118 29.478721 -17.466838 34.86647 -390.2788 0 1915300 -390.27883 -390.27883 2.6987124 2.3266347 3.8923855 1.8771168 -390.27883 0 1915400 -390.27883 -390.27883 -2.4171604 -3.2230838 -1.1924336 -2.8359637 -390.27883 0 1915500 -390.27883 -390.27883 1.0462277 0.4896711 2.3649878 0.28402408 -390.27883 0 1915600 -390.27883 -390.27883 -0.031952718 -0.04912072 -0.037810217 -0.0089272176 -390.27883 0 1915692 -390.27883 -390.27883 -0.010255796 0.030090662 0.016794081 -0.077652129 -390.27883 0 Loop time of 0.345372 on 1 procs for 482 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278799504 -390.278829033 -390.278829033 Force two-norm initial, final = 0.0612087 0.000103472 Force max component initial, final = 0.042129 9.38268e-05 Final line search alpha, max atom move = 1 9.38268e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28255 | 0.28255 | 0.28255 | 0.0 | 81.81 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 3.74 Comm | 0.011989 | 0.011989 | 0.011989 | 0.0 | 3.47 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.15 Other | | 0.03734 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915692 -390.27866 -390.27866 -4.969214 9.2122154 -7.4128542 -16.707003 -390.27866 0 1915700 -390.27866 -390.27866 3.0981919 1.0777549 2.803251 5.4135699 -390.27866 0 1915800 -390.27866 -390.27866 1.5533997 0.53169709 1.7615654 2.3669366 -390.27866 0 1915900 -390.27866 -390.27866 0.063587728 -0.036051257 0.096179567 0.13063487 -390.27866 0 1916000 -390.27866 -390.27866 -0.0022811375 -0.0019517977 -0.0029989531 -0.0018926618 -390.27866 0 1916001 -390.27866 -390.27866 0.0010107801 0.0028021431 -0.0009059335 0.0011361308 -390.27866 0 Loop time of 0.225565 on 1 procs for 309 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278661878 -390.278664525 -390.278664525 Force two-norm initial, final = 0.0253995 4.7005e-06 Force max component initial, final = 0.0201877 3.38587e-06 Final line search alpha, max atom move = 1 3.38587e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18873 | 0.18873 | 0.18873 | 0.0 | 83.67 Neigh | 0.002593 | 0.002593 | 0.002593 | 0.0 | 1.15 Comm | 0.0077648 | 0.0077648 | 0.0077648 | 0.0 | 3.44 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.15 Other | | 0.02606 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916001 -390.27942 -390.27942 -48.743136 -74.845363 3.2959917 -74.680037 -390.27942 0 1916100 -390.27952 -390.27952 -3.8972572 -5.1657654 -2.5224375 -4.0035688 -390.27952 0 1916200 -390.27953 -390.27953 -5.1615548 -5.0433131 -6.4510972 -3.9902542 -390.27953 0 1916300 -390.27953 -390.27953 -7.3229155 -0.67289971 -20.851328 -0.44451915 -390.27953 0 1916400 -390.27953 -390.27953 -0.34424593 -0.55336475 0.21057364 -0.68994667 -390.27953 0 1916500 -390.27953 -390.27953 -0.18121489 -0.1306877 -0.31071903 -0.10223795 -390.27953 0 1916600 -390.27953 -390.27953 1.0975549 1.4970754 1.354049 0.44154029 -390.27953 0 1916700 -390.27953 -390.27953 0.13016109 -0.0089000335 0.17185757 0.22752573 -390.27953 0 1916782 -390.27953 -390.27953 -0.048892385 -0.072609595 -0.026238515 -0.047829043 -390.27953 0 Loop time of 0.568915 on 1 procs for 781 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279422154 -390.279531458 -390.279531458 Force two-norm initial, final = 0.131299 0.000119249 Force max component initial, final = 0.0904379 8.77348e-05 Final line search alpha, max atom move = 1 8.77348e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46453 | 0.46453 | 0.46453 | 0.0 | 81.65 Neigh | 0.021647 | 0.021647 | 0.021647 | 0.0 | 3.80 Comm | 0.019713 | 0.019713 | 0.019713 | 0.0 | 3.47 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.14 Other | | 0.06207 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 57 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916782 -390.28472 -390.28472 -78.590992 -116.41186 12.233956 -131.59507 -390.28472 0 1916800 -390.28494 -390.28494 20.777518 -6.1537938 55.063105 13.423243 -390.28494 0 1916900 -390.28504 -390.28504 -3.2373577 -3.7614417 -3.2782142 -2.6724173 -390.28504 0 1917000 -390.28505 -390.28505 -1.2264883 -2.9250583 0.991199 -1.7456056 -390.28505 0 1917100 -390.28505 -390.28505 4.9287088 3.0005668 8.8686136 2.9169459 -390.28505 0 1917200 -390.28506 -390.28506 -0.13333546 0.47492608 -0.68252637 -0.19240609 -390.28506 0 1917300 -390.28506 -390.28506 -0.04633355 0.046431136 -0.23849223 0.053060445 -390.28506 0 1917400 -390.28506 -390.28506 0.038811173 0.045435358 0.071045249 -4.7089599e-05 -390.28506 0 1917500 -390.28506 -390.28506 0.088621799 0.02776417 0.16145811 0.076643117 -390.28506 0 1917562 -390.28506 -390.28506 0.0027409606 0.0058884355 0.015102863 -0.012768416 -390.28506 0 Loop time of 0.565539 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.284718737 -390.285055303 -390.285055303 Force two-norm initial, final = 0.219607 2.98783e-05 Force max component initial, final = 0.158997 1.82443e-05 Final line search alpha, max atom move = 1 1.82443e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46227 | 0.46227 | 0.46227 | 0.0 | 81.74 Neigh | 0.020241 | 0.020241 | 0.020241 | 0.0 | 3.58 Comm | 0.019904 | 0.019904 | 0.019904 | 0.0 | 3.52 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.15 Other | | 0.06213 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14257 ave 14257 max 14257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14257 Ave neighs/atom = 122.905 Neighbor list builds = 59 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917562 -390.2946 -390.2946 -66.080206 -63.803534 27.199931 -161.63702 -390.2946 0 1917600 -390.29505 -390.29505 -17.924548 -39.881493 -4.886557 -9.0055934 -390.29505 0 1917700 -390.29511 -390.29511 -0.52699014 8.5761472 -9.1494276 -1.0076901 -390.29511 0 1917800 -390.29511 -390.29511 -3.8224407 -1.4080915 -6.824471 -3.2347596 -390.29511 0 1917900 -390.29511 -390.29511 -3.3054028 -1.471482 -5.6774668 -2.7672597 -390.29511 0 1918000 -390.29511 -390.29511 4.1855807 4.7433076 4.51626 3.2971744 -390.29511 0 1918100 -390.29511 -390.29511 2.4578039 2.2294832 3.1115705 2.0323579 -390.29511 0 1918200 -390.29511 -390.29511 0.03221097 0.045584849 0.038074366 0.012973694 -390.29511 0 1918300 -390.29511 -390.29511 -0.024593324 -0.019456108 -0.028864422 -0.025459444 -390.29511 0 1918400 -390.29511 -390.29511 -0.0008325659 0.0041927482 -0.00053062833 -0.0061598176 -390.29511 0 1918500 -390.29511 -390.29511 -1.7180007e-06 0.00026153579 0.0005394296 -0.00080611939 -390.29511 0 1918600 -390.29511 -390.29511 0.00053310336 0.00031041576 0.00068936992 0.0005995244 -390.29511 0 1918659 -390.29511 -390.29511 0.00011501939 0.00013543366 0.0001263202 8.3304289e-05 -390.29511 0 Loop time of 0.755755 on 1 procs for 1097 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294598344 -390.295114633 -390.295114633 Force two-norm initial, final = 0.223592 2.51636e-07 Force max component initial, final = 0.195269 1.63596e-07 Final line search alpha, max atom move = 1 1.63596e-07 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63035 | 0.63035 | 0.63035 | 0.0 | 83.41 Neigh | 0.015403 | 0.015403 | 0.015403 | 0.0 | 2.04 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 3.44 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.03 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.14 Other | | 0.08273 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918659 -390.30846 -390.30846 -59.619819 -27.329361 26.264507 -177.7946 -390.30846 0 1918700 -390.30913 -390.30913 41.406712 82.764917 14.400372 27.054847 -390.30913 0 1918800 -390.30919 -390.30919 -9.6091552 -11.960501 -9.556985 -7.3099797 -390.30919 0 1918900 -390.3092 -390.3092 2.3205381 2.5462501 2.476315 1.9390492 -390.3092 0 1919000 -390.3092 -390.3092 -0.57047692 -0.62419119 -0.58691757 -0.50032199 -390.3092 0 1919100 -390.3092 -390.3092 -0.18587627 -0.58838129 0.34324659 -0.31249411 -390.3092 0 1919200 -390.30921 -390.30921 0.35343835 0.20466351 0.45646862 0.39918292 -390.30921 0 1919300 -390.30921 -390.30921 -0.019746047 -0.14226729 0.010611011 0.072418144 -390.30921 0 1919400 -390.30921 -390.30921 -0.020049255 -0.018290294 -0.0380305 -0.0038269707 -390.30921 0 1919500 -390.30921 -390.30921 0.0043824623 0.0032321074 0.0041441518 0.0057711277 -390.30921 0 1919600 -390.30921 -390.30921 0.00013122191 -0.0044027566 0.0054180858 -0.00062166341 -390.30921 0 1919700 -390.30921 -390.30921 0.00056114873 0.0009725459 0.00093449674 -0.00022359647 -390.30921 0 1919715 -390.30921 -390.30921 0.00163316 0.00092956253 0.0024544832 0.0015154344 -390.30921 0 Loop time of 0.7495 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308456302 -390.309205171 -390.309205171 Force two-norm initial, final = 0.234504 3.81528e-06 Force max component initial, final = 0.214755 2.96407e-06 Final line search alpha, max atom move = 1 2.96407e-06 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62311 | 0.62311 | 0.62311 | 0.0 | 83.14 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 2.18 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 3.46 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.03 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.15 Other | | 0.08279 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919715 -390.32496 -390.32496 -97.329359 -37.476612 -34.969311 -219.54215 -390.32496 0 1919800 -390.32601 -390.32601 -18.102307 -43.498645 -5.5260162 -5.2822586 -390.32601 0 1919900 -390.32605 -390.32605 0.35828909 1.1937963 -0.047389212 -0.071539817 -390.32605 0 1920000 -390.32606 -390.32606 -0.41930306 -3.7793799 1.1517762 1.3696945 -390.32606 0 1920100 -390.32606 -390.32606 -0.10734191 -0.039285006 -0.17302555 -0.10971517 -390.32606 0 1920200 -390.32606 -390.32606 0.09331446 -0.044135401 -0.2530362 0.57711498 -390.32606 0 1920300 -390.32606 -390.32606 -0.15227255 -0.017027391 -0.27688896 -0.1629013 -390.32606 0 1920400 -390.32606 -390.32606 0.0095912349 0.0059048742 0.014955443 0.0079133879 -390.32606 0 1920500 -390.32606 -390.32606 0.0011828355 0.00088120613 0.0058982348 -0.0032309345 -390.32606 0 1920600 -390.32606 -390.32606 -1.824936e-05 -0.00014733182 0.00011677675 -2.4193003e-05 -390.32606 0 1920660 -390.32606 -390.32606 -1.7804838e-05 -2.0138331e-05 2.0818772e-06 -3.535806e-05 -390.32606 0 Loop time of 0.68253 on 1 procs for 945 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32495772 -390.326056088 -390.326056088 Force two-norm initial, final = 0.290625 1.55903e-07 Force max component initial, final = 0.265141 4.27043e-08 Final line search alpha, max atom move = 1 4.27043e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55169 | 0.55169 | 0.55169 | 0.0 | 80.83 Neigh | 0.032533 | 0.032533 | 0.032533 | 0.0 | 4.77 Comm | 0.024157 | 0.024157 | 0.024157 | 0.0 | 3.54 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.14 Other | | 0.07301 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920660 -390.343 -390.343 -96.743376 -18.795826 -32.381935 -239.05237 -390.343 0 1920700 -390.34445 -390.34445 8.889354 5.7292321 9.9140004 11.024829 -390.34445 0 1920800 -390.34452 -390.34452 -0.46018136 -3.5444624 1.3466094 0.81730896 -390.34452 0 1920900 -390.34453 -390.34453 -4.454135 -5.6217678 -3.6089573 -4.1316798 -390.34453 0 1921000 -390.34453 -390.34453 0.30868734 -1.8614529 1.6438443 1.1436706 -390.34453 0 1921100 -390.34453 -390.34453 0.0674188 0.1842999 0.23917046 -0.22121396 -390.34453 0 1921200 -390.34453 -390.34453 -0.16879481 -0.14039297 -0.19742109 -0.16857038 -390.34453 0 1921300 -390.34453 -390.34453 -0.0011340308 0.011587787 -0.01499742 7.5413003e-06 -390.34453 0 1921400 -390.34453 -390.34453 -0.019723143 -0.019047398 -0.024922388 -0.015199642 -390.34453 0 1921500 -390.34453 -390.34453 -0.0022021517 -0.0045881851 -0.00085179198 -0.0011664781 -390.34453 0 1921600 -390.34453 -390.34453 0.0013997151 0.0018053681 0.0015467918 0.00084698543 -390.34453 0 1921700 -390.34453 -390.34453 0.00036266573 0.00067224451 0.00026983872 0.00014591394 -390.34453 0 1921800 -390.34453 -390.34453 8.8457098e-07 -2.3434077e-06 -2.4122967e-05 2.9120088e-05 -390.34453 0 1921874 -390.34453 -390.34453 7.9519453e-08 8.3702081e-08 1.1970397e-07 3.5152307e-08 -390.34453 0 Loop time of 0.832589 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343003446 -390.344532335 -390.344532335 Force two-norm initial, final = 0.314071 5.83922e-10 Force max component initial, final = 0.288652 1.44506e-10 Final line search alpha, max atom move = 1 1.44506e-10 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68926 | 0.68926 | 0.68926 | 0.0 | 82.78 Neigh | 0.021693 | 0.021693 | 0.021693 | 0.0 | 2.61 Comm | 0.02868 | 0.02868 | 0.02868 | 0.0 | 3.44 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.14 Other | | 0.09156 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921874 -390.36291 -390.36291 -133.50769 -76.173469 -54.230025 -270.11957 -390.36291 0 1921900 -390.36488 -390.36488 -98.190566 -105.48546 -77.242962 -111.84328 -390.36488 0 1922000 -390.36505 -390.36505 0.69369673 -0.10409958 1.1811957 1.0039941 -390.36505 0 1922100 -390.36511 -390.36511 3.6815985 4.8546024 3.5744045 2.6157886 -390.36511 0 1922200 -390.36511 -390.36511 0.48589708 2.271363 -0.12747444 -0.68619728 -390.36511 0 1922300 -390.36511 -390.36511 -0.1901712 -0.21044008 -0.19448988 -0.16558364 -390.36511 0 1922400 -390.36511 -390.36511 -0.090822637 0.027778742 -0.7338166 0.43356994 -390.36511 0 1922500 -390.36511 -390.36511 -0.0077995398 0.0044066135 -0.016651096 -0.011154137 -390.36511 0 1922600 -390.36511 -390.36511 -0.064381606 -0.086870941 -0.0047687155 -0.10150516 -390.36511 0 1922700 -390.36511 -390.36511 -0.18239278 -0.12494812 -0.21252882 -0.20970139 -390.36511 0 1922800 -390.36511 -390.36511 0.036554672 0.07704472 0.02510714 0.0075121543 -390.36511 0 1922900 -390.36511 -390.36511 0.00014922564 0.00021302223 0.0003511753 -0.0001165206 -390.36511 0 1922916 -390.36511 -390.36511 1.2287194e-05 0.00025037595 -5.3313922e-05 -0.00016020045 -390.36511 0 Loop time of 0.766649 on 1 procs for 1042 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362906418 -390.36511083 -390.36511083 Force two-norm initial, final = 0.36989 6.23833e-07 Force max component initial, final = 0.326097 3.02166e-07 Final line search alpha, max atom move = 1 3.02166e-07 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61004 | 0.61004 | 0.61004 | 0.0 | 79.57 Neigh | 0.045578 | 0.045578 | 0.045578 | 0.0 | 5.95 Comm | 0.027646 | 0.027646 | 0.027646 | 0.0 | 3.61 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.03 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.14 Other | | 0.08209 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922916 -390.38774 -390.38774 -233.63315 -140.65428 -64.361546 -495.88363 -390.38774 0 1923000 -390.39172 -390.39172 4.1847158 -1.8641942 7.6004248 6.8179167 -390.39172 0 1923100 -390.39186 -390.39186 -5.0163946 -4.281494 -5.1509425 -5.6167472 -390.39186 0 1923200 -390.39188 -390.39188 -5.3029477 -17.1933 -3.8693629 5.1538199 -390.39188 0 1923300 -390.39189 -390.39189 -2.1155929 -1.9312085 -1.6981406 -2.7174297 -390.39189 0 1923400 -390.39189 -390.39189 0.39179638 0.27952186 1.9455056 -1.0496384 -390.39189 0 1923500 -390.39189 -390.39189 0.013846273 0.074658385 -0.14417797 0.11105841 -390.39189 0 1923600 -390.39189 -390.39189 -0.036507857 0.32499637 -0.25816248 -0.17635747 -390.39189 0 1923700 -390.39189 -390.39189 -0.087195225 -0.099426973 -0.074679699 -0.087479004 -390.39189 0 1923800 -390.39189 -390.39189 0.057983882 0.061971698 0.050549812 0.061430135 -390.39189 0 1923900 -390.39189 -390.39189 -0.094758184 -0.090382746 -0.22157052 0.027678718 -390.39189 0 1923924 -390.39189 -390.39189 -0.0069469439 -0.012728065 -0.023064004 0.014951237 -390.39189 0 Loop time of 0.780062 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.387737896 -390.391893516 -390.391893516 Force two-norm initial, final = 0.646579 4.92769e-05 Force max component initial, final = 0.598449 2.78143e-05 Final line search alpha, max atom move = 1 2.78143e-05 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58787 | 0.58787 | 0.58787 | 0.0 | 75.36 Neigh | 0.080793 | 0.080793 | 0.080793 | 0.0 | 10.36 Comm | 0.029568 | 0.029568 | 0.029568 | 0.0 | 3.79 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.13 Other | | 0.08059 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 210 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923924 -390.42186 -390.42186 -265.16977 -129.18417 -54.483228 -611.84193 -390.42186 0 1924000 -390.42707 -390.42707 -12.375929 -13.188459 -7.2874701 -16.651858 -390.42707 0 1924100 -390.42735 -390.42735 -16.210368 -14.619119 -15.981829 -18.030156 -390.42735 0 1924200 -390.42736 -390.42736 0.040843875 0.5103391 -0.24524244 -0.14256504 -390.42736 0 1924300 -390.42737 -390.42737 -0.29330234 -0.33854723 -0.32385499 -0.2175048 -390.42737 0 1924400 -390.42737 -390.42737 0.026983153 0.040850396 0.014545053 0.025554009 -390.42737 0 1924500 -390.42737 -390.42737 -0.020655584 -0.039698625 -0.0035669513 -0.018701176 -390.42737 0 1924600 -390.42737 -390.42737 0.051658734 -0.043138162 0.1368403 0.061274066 -390.42737 0 1924649 -390.42737 -390.42737 0.060806122 0.049749918 0.080356491 0.052311956 -390.42737 0 Loop time of 0.550947 on 1 procs for 725 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421864454 -390.427366975 -390.427366975 Force two-norm initial, final = 0.777251 0.000131266 Force max component initial, final = 0.73803 9.68628e-05 Final line search alpha, max atom move = 1 9.68628e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40937 | 0.40937 | 0.40937 | 0.0 | 74.30 Neigh | 0.0634 | 0.0634 | 0.0634 | 0.0 | 11.51 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.81 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.12 Other | | 0.05636 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 176 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924649 -390.46215 -390.46215 -286.54079 -115.233 -99.812378 -644.577 -390.46215 0 1924700 -390.46759 -390.46759 6.6859606 31.479981 6.7513328 -18.173432 -390.46759 0 1924800 -390.46797 -390.46797 -4.8664437 -8.5291166 0.076176198 -6.1463909 -390.46797 0 1924900 -390.46798 -390.46798 -1.9756927 -6.0228133 1.1203778 -1.0246425 -390.46798 0 1925000 -390.46798 -390.46798 0.26259385 -0.0060826374 0.59233366 0.20153053 -390.46798 0 1925100 -390.46798 -390.46798 0.93093012 1.0104454 0.97809643 0.80424854 -390.46798 0 1925200 -390.46798 -390.46798 0.60205348 1.1387362 -0.12825858 0.79568283 -390.46798 0 1925300 -390.46798 -390.46798 0.0020648514 0.003459547 0.0063485865 -0.0036135794 -390.46798 0 1925400 -390.46798 -390.46798 5.4949943e-05 -0.0010537829 0.00044532637 0.00077330636 -390.46798 0 1925500 -390.46798 -390.46798 6.2833508e-05 0.00059118984 -0.00020075608 -0.00020193324 -390.46798 0 1925600 -390.46798 -390.46798 -4.7937262e-05 3.4859272e-05 2.8511177e-05 -0.00020718224 -390.46798 0 1925700 -390.46798 -390.46798 -1.254967e-05 -9.8331218e-05 9.3717524e-05 -3.3035316e-05 -390.46798 0 1925800 -390.46798 -390.46798 2.6510842e-08 2.4910072e-08 6.8177767e-09 4.7804678e-08 -390.46798 0 1925900 -390.46798 -390.46798 8.0166859e-09 1.2571385e-09 1.1000169e-08 1.179275e-08 -390.46798 0 1925959 -390.46798 -390.46798 -2.4135491e-09 -2.3982571e-09 -2.2728571e-09 -2.569533e-09 -390.46798 0 Loop time of 0.931586 on 1 procs for 1310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462146359 -390.467979523 -390.467979523 Force two-norm initial, final = 0.820149 5.45902e-12 Force max component initial, final = 0.777139 3.09901e-12 Final line search alpha, max atom move = 1 3.09901e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75405 | 0.75405 | 0.75405 | 0.0 | 80.94 Neigh | 0.04162 | 0.04162 | 0.04162 | 0.0 | 4.47 Comm | 0.032908 | 0.032908 | 0.032908 | 0.0 | 3.53 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.15 Other | | 0.1014 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925959 -390.50344 -390.50344 -246.21913 -89.674193 -71.204278 -577.77892 -390.50344 0 1926000 -390.50777 -390.50777 -19.875133 -57.388126 20.955566 -23.192838 -390.50777 0 1926100 -390.50808 -390.50808 1.8297041 1.1850865 2.3195426 1.9844832 -390.50808 0 1926200 -390.50809 -390.50809 10.388198 7.6482135 12.843122 10.67326 -390.50809 0 1926300 -390.50809 -390.50809 -0.27438242 -0.20093813 0.10871035 -0.73091949 -390.50809 0 1926400 -390.50809 -390.50809 -0.44659696 -0.43193443 -0.42515992 -0.48269653 -390.50809 0 1926500 -390.50809 -390.50809 0.26453117 0.20983991 0.29673594 0.28701765 -390.50809 0 1926600 -390.50809 -390.50809 -0.2306212 -0.23549324 -0.24551537 -0.210855 -390.50809 0 1926700 -390.50809 -390.50809 0.0011504169 -0.0048446403 0.0079189468 0.0003769441 -390.50809 0 1926800 -390.50809 -390.50809 0.0016894362 0.0044287632 -0.0018696312 0.0025091765 -390.50809 0 1926900 -390.50809 -390.50809 0.0013699548 0.0014610834 0.00132812 0.0013206612 -390.50809 0 1927000 -390.50809 -390.50809 0.00017341208 8.7734978e-05 0.00030383862 0.00012866265 -390.50809 0 1927100 -390.50809 -390.50809 5.1319165e-07 1.0946462e-06 1.5672641e-06 -1.1223353e-06 -390.50809 0 1927172 -390.50809 -390.50809 -1.3237906e-08 -3.3968132e-07 4.3993803e-07 -1.3997043e-07 -390.50809 0 Loop time of 0.911872 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503437115 -390.508092839 -390.508092839 Force two-norm initial, final = 0.730629 6.9465e-10 Force max component initial, final = 0.696245 5.29874e-10 Final line search alpha, max atom move = 1 5.29874e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74517 | 0.74517 | 0.74517 | 0.0 | 81.72 Neigh | 0.030233 | 0.030233 | 0.030233 | 0.0 | 3.32 Comm | 0.032657 | 0.032657 | 0.032657 | 0.0 | 3.58 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.03 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.15 Other | | 0.1022 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927172 -390.53918 -390.53918 -251.83988 -151.85472 -107.11908 -496.54583 -390.53918 0 1927200 -390.54191 -390.54191 -69.785819 -109.30515 -21.050025 -79.002284 -390.54191 0 1927300 -390.54257 -390.54257 -0.36654909 3.5306233 -3.758731 -0.87153958 -390.54257 0 1927400 -390.5426 -390.5426 2.1839311 2.4748002 2.5391826 1.5378105 -390.5426 0 1927500 -390.5426 -390.5426 0.39526711 0.34696937 0.71225252 0.12657944 -390.5426 0 1927600 -390.5426 -390.5426 -0.20945841 -0.29961341 -0.22971906 -0.099042773 -390.5426 0 1927700 -390.5426 -390.5426 -0.0093378645 -0.024586707 -0.029090876 0.02566399 -390.5426 0 1927800 -390.5426 -390.5426 -0.042838712 -0.040907126 -0.049802659 -0.03780635 -390.5426 0 1927900 -390.5426 -390.5426 -0.0034166643 0.059662554 -0.082135075 0.012222528 -390.5426 0 1927991 -390.5426 -390.5426 -0.018336702 -0.049598511 0.014109356 -0.019520952 -390.5426 0 Loop time of 0.627824 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539179976 -390.542598168 -390.542598168 Force two-norm initial, final = 0.656868 6.77546e-05 Force max component initial, final = 0.598098 5.97129e-05 Final line search alpha, max atom move = 1 5.97129e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49527 | 0.49527 | 0.49527 | 0.0 | 78.89 Neigh | 0.040822 | 0.040822 | 0.040822 | 0.0 | 6.50 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 3.66 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.14 Other | | 0.06773 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927991 -390.56497 -390.56497 -177.70297 -126.76818 -73.31043 -333.0303 -390.56497 0 1928000 -390.56577 -390.56577 67.828838 69.200477 140.28582 -5.9997805 -390.56577 0 1928100 -390.56637 -390.56637 -12.080727 -10.140517 -13.916794 -12.18487 -390.56637 0 1928200 -390.56641 -390.56641 3.0171751 2.7928519 3.6138393 2.6448341 -390.56641 0 1928300 -390.56641 -390.56641 0.033412783 0.26186592 0.12764572 -0.28927328 -390.56641 0 1928400 -390.56641 -390.56641 -0.066911526 -0.74311545 0.82883283 -0.28645195 -390.56641 0 1928500 -390.56641 -390.56641 -0.00438479 0.18782711 -0.20269445 0.0017129731 -390.56641 0 1928600 -390.56641 -390.56641 -1.4510886e-05 -2.7851062e-06 -3.0409201e-05 -1.0338351e-05 -390.56641 0 1928700 -390.56641 -390.56641 4.360936e-07 6.7770643e-07 3.5292977e-07 2.776446e-07 -390.56641 0 1928800 -390.56641 -390.56641 -2.4639418e-08 -3.5612025e-08 -1.7458808e-08 -2.0847421e-08 -390.56641 0 1928832 -390.56641 -390.56641 1.7055606e-09 -6.3305659e-09 2.5614224e-10 1.1191105e-08 -390.56641 0 Loop time of 0.624644 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.564967027 -390.566412456 -390.566412456 Force two-norm initial, final = 0.450092 1.61059e-11 Force max component initial, final = 0.400989 1.34755e-11 Final line search alpha, max atom move = 1 1.34755e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49097 | 0.49097 | 0.49097 | 0.0 | 78.60 Neigh | 0.043112 | 0.043112 | 0.043112 | 0.0 | 6.90 Comm | 0.022817 | 0.022817 | 0.022817 | 0.0 | 3.65 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.15 Other | | 0.06665 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928832 -390.57459 -390.57459 -84.417312 -95.856915 -31.829763 -125.56526 -390.57459 0 1928900 -390.57472 -390.57472 -1.4641786 -1.2885595 -1.6068432 -1.4971333 -390.57472 0 1929000 -390.57472 -390.57472 0.15687446 1.0053588 0.1980141 -0.7327495 -390.57472 0 1929099 -390.57472 -390.57472 0.024208555 0.041086858 0.029679987 0.0018588201 -390.57472 0 Loop time of 0.194895 on 1 procs for 267 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.574589656 -390.574716977 -390.574716977 Force two-norm initial, final = 0.197211 6.60389e-05 Force max component initial, final = 0.151145 4.94562e-05 Final line search alpha, max atom move = 1 4.94562e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1542 | 0.1542 | 0.1542 | 0.0 | 79.12 Neigh | 0.012461 | 0.012461 | 0.012461 | 0.0 | 6.39 Comm | 0.0070343 | 0.0070343 | 0.0070343 | 0.0 | 3.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.13 Other | | 0.02091 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929099 -390.56703 -390.56703 2.2783484 -64.732859 0.89827279 70.669632 -390.56703 0 1929100 -390.56704 -390.56704 -0.69838963 -13.106988 -0.072673415 11.084493 -390.56704 0 1929200 -390.56712 -390.56712 4.6060581 9.6442001 5.0374435 -0.86346928 -390.56712 0 1929300 -390.56712 -390.56712 0.15310161 0.32553408 0.14601625 -0.012245511 -390.56712 0 1929400 -390.56712 -390.56712 0.10057298 0.25577585 -0.069009558 0.11495265 -390.56712 0 1929500 -390.56712 -390.56712 0.010909566 0.012810392 0.0063940816 0.013524225 -390.56712 0 1929600 -390.56712 -390.56712 -0.0037051102 -0.0041151264 0.0072271113 -0.014227316 -390.56712 0 1929700 -390.56712 -390.56712 -0.00024548982 -0.0012189879 -0.0063154539 0.0067979723 -390.56712 0 1929714 -390.56712 -390.56712 0.0030800147 -0.0010251678 0.0075014569 0.0027637548 -390.56712 0 Loop time of 0.455019 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.567030604 -390.567117589 -390.567117589 Force two-norm initial, final = 0.118999 1.00955e-05 Force max component initial, final = 0.0850617 9.02903e-06 Final line search alpha, max atom move = 1 9.02903e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37245 | 0.37245 | 0.37245 | 0.0 | 81.85 Neigh | 0.01455 | 0.01455 | 0.01455 | 0.0 | 3.20 Comm | 0.016113 | 0.016113 | 0.016113 | 0.0 | 3.54 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.15 Other | | 0.0511 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929714 -390.54629 -390.54629 84.20576 -24.032264 30.487555 246.16199 -390.54629 0 1929800 -390.54704 -390.54704 -4.3468045 5.0320561 -9.0717026 -9.0007669 -390.54704 0 1929900 -390.54706 -390.54706 -2.0618831 -1.7989734 -0.6422394 -3.7444364 -390.54706 0 1930000 -390.54706 -390.54706 0.21224702 0.45443855 0.076940366 0.10536216 -390.54706 0 1930100 -390.54706 -390.54706 -0.10888186 -0.086381535 -0.11070734 -0.12955672 -390.54706 0 1930200 -390.54706 -390.54706 -0.010503391 -0.022489194 -0.019606766 0.010585788 -390.54706 0 1930300 -390.54706 -390.54706 0.0029465276 -0.0021312773 0.0085853008 0.0023855593 -390.54706 0 1930320 -390.54706 -390.54706 0.004004804 0.0041926146 -0.0014305766 0.009252374 -390.54706 0 Loop time of 0.442295 on 1 procs for 606 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.546287987 -390.547057776 -390.547057776 Force two-norm initial, final = 0.312008 1.32971e-05 Force max component initial, final = 0.296291 1.11349e-05 Final line search alpha, max atom move = 1 1.11349e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34254 | 0.34254 | 0.34254 | 0.0 | 77.45 Neigh | 0.036584 | 0.036584 | 0.036584 | 0.0 | 8.27 Comm | 0.01639 | 0.01639 | 0.01639 | 0.0 | 3.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.13 Other | | 0.04608 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14522 ave 14522 max 14522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14522 Ave neighs/atom = 125.19 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930320 -390.51848 -390.51848 132.76395 12.464269 39.975834 345.85173 -390.51848 0 1930400 -390.51993 -390.51993 -16.790929 -21.409206 -8.3596279 -20.603953 -390.51993 0 1930500 -390.51997 -390.51997 -0.3026224 0.060846601 -0.89320785 -0.075505947 -390.51997 0 1930600 -390.51998 -390.51998 0.98167231 0.24766133 1.8913859 0.80596965 -390.51998 0 1930700 -390.51998 -390.51998 0.19741961 0.24046224 0.2601679 0.091628693 -390.51998 0 1930800 -390.51998 -390.51998 -0.0057891898 -0.0074032528 -0.01283018 0.0028658631 -390.51998 0 1930900 -390.51998 -390.51998 -0.0085437237 -0.016785354 0.0023902981 -0.011236115 -390.51998 0 1931000 -390.51998 -390.51998 -0.0028421035 0.0013331584 -0.0088378721 -0.001021597 -390.51998 0 1931100 -390.51998 -390.51998 -0.00037312309 -0.00059694656 -0.00055956193 3.7139235e-05 -390.51998 0 1931200 -390.51998 -390.51998 -0.00022303954 -1.1935836e-05 -1.5144412e-05 -0.00064203838 -390.51998 0 1931300 -390.51998 -390.51998 -0.0015263089 -0.0024476978 -0.001750527 -0.00038070188 -390.51998 0 1931400 -390.51998 -390.51998 -4.044575e-06 -8.0162013e-06 -2.7106692e-06 -1.4068545e-06 -390.51998 0 1931500 -390.51998 -390.51998 5.6112338e-06 3.9716504e-06 1.0750585e-05 2.1114661e-06 -390.51998 0 1931502 -390.51998 -390.51998 -1.9625423e-07 -8.9692775e-07 -5.87016e-08 3.6686665e-07 -390.51998 0 Loop time of 0.869199 on 1 procs for 1182 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518481638 -390.519975926 -390.519975926 Force two-norm initial, final = 0.43563 1.51749e-09 Force max component initial, final = 0.416348 1.08005e-09 Final line search alpha, max atom move = 1 1.08005e-09 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69365 | 0.69365 | 0.69365 | 0.0 | 79.80 Neigh | 0.048019 | 0.048019 | 0.048019 | 0.0 | 5.52 Comm | 0.031274 | 0.031274 | 0.031274 | 0.0 | 3.60 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.03 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.15 Other | | 0.09476 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 120 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931502 -390.48886 -390.48886 166.29687 61.807153 46.487297 390.59617 -390.48886 0 1931600 -390.49088 -390.49088 -0.16034872 -2.096905 0.24778408 1.3680748 -390.49088 0 1931700 -390.49093 -390.49093 -1.187867 -0.010098405 1.2617852 -4.8152878 -390.49093 0 1931800 -390.49093 -390.49093 0.00087084473 -0.048163801 -0.33443919 0.38521553 -390.49093 0 1931900 -390.49093 -390.49093 0.2055263 -0.46822122 0.48245131 0.6023488 -390.49093 0 1932000 -390.49093 -390.49093 -0.18836079 -0.13067395 -0.15332786 -0.28108058 -390.49093 0 1932100 -390.49093 -390.49093 -0.073362722 -0.072417803 -0.10354342 -0.044126941 -390.49093 0 1932200 -390.49093 -390.49093 -0.13769898 -0.6317172 0.11997745 0.098642808 -390.49093 0 1932300 -390.49093 -390.49093 0.00030983935 7.8807283e-05 0.00078317093 6.7539845e-05 -390.49093 0 1932400 -390.49093 -390.49093 -0.0024997553 -0.0020948195 -0.0020729663 -0.00333148 -390.49093 0 1932500 -390.49093 -390.49093 -0.00015791086 0.00015561374 -0.00041852211 -0.00021082419 -390.49093 0 1932509 -390.49093 -390.49093 0.0011680735 0.0013912805 0.00066814894 0.0014447911 -390.49093 0 Loop time of 0.758067 on 1 procs for 1007 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488860599 -390.490928081 -390.490928081 Force two-norm initial, final = 0.49745 2.64618e-06 Force max component initial, final = 0.470285 1.73925e-06 Final line search alpha, max atom move = 1 1.73925e-06 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59578 | 0.59578 | 0.59578 | 0.0 | 78.59 Neigh | 0.052397 | 0.052397 | 0.052397 | 0.0 | 6.91 Comm | 0.027697 | 0.027697 | 0.027697 | 0.0 | 3.65 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.14 Other | | 0.08095 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 140 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932509 -390.51784 -390.51784 -174.30259 -43.219386 -89.001048 -390.68733 -390.51784 0 1932600 -390.51972 -390.51972 -13.885984 -13.717924 -9.3485762 -18.591451 -390.51972 0 1932700 -390.51977 -390.51977 6.4456194 5.6140637 7.677194 6.0456006 -390.51977 0 1932800 -390.51977 -390.51977 -0.40965146 0.90672984 -2.1809944 0.045310159 -390.51977 0 1932900 -390.51977 -390.51977 0.31329779 0.35696775 0.52636117 0.056564448 -390.51977 0 1933000 -390.51977 -390.51977 0.012157776 0.0010034782 0.023449681 0.012020168 -390.51977 0 1933100 -390.51977 -390.51977 0.03310437 0.059210511 0.0085026704 0.031599928 -390.51977 0 1933200 -390.51977 -390.51977 0.012593454 -0.0097208344 0.02912479 0.018376405 -390.51977 0 1933300 -390.51977 -390.51977 5.4709067e-05 -2.1748155e-05 0.00019605554 -1.0180187e-05 -390.51977 0 1933345 -390.51977 -390.51977 -0.00052782158 -0.00048873027 -0.00071813337 -0.0003766011 -390.51977 0 Loop time of 0.603628 on 1 procs for 836 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517838568 -390.519770863 -390.519770863 Force two-norm initial, final = 0.501353 1.1428e-06 Force max component initial, final = 0.470516 8.64573e-07 Final line search alpha, max atom move = 1 8.64573e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46966 | 0.46966 | 0.46966 | 0.0 | 77.81 Neigh | 0.047738 | 0.047738 | 0.047738 | 0.0 | 7.91 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 3.66 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.13 Other | | 0.06319 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933345 -390.49035 -390.49035 186.14723 110.38877 58.033044 390.01987 -390.49035 0 1933400 -390.49223 -390.49223 -13.099903 -10.916758 -24.533313 -3.8496394 -390.49223 0 1933500 -390.49234 -390.49234 -1.8797841 1.1322058 -5.8637905 -0.90776754 -390.49234 0 1933600 -390.49234 -390.49234 -3.2899223 -5.5671795 -0.56470595 -3.7378813 -390.49234 0 1933700 -390.49234 -390.49234 0.71644717 0.57368923 0.81150791 0.76414437 -390.49234 0 1933800 -390.49234 -390.49234 0.0048956099 -0.017396028 0.065271904 -0.033189047 -390.49234 0 1933900 -390.49234 -390.49234 -0.024772802 -0.03801841 -0.012728199 -0.023571797 -390.49234 0 1934000 -390.49234 -390.49234 -0.0068188305 -0.01838375 -0.00077799696 -0.0012947444 -390.49234 0 1934100 -390.49234 -390.49234 0.0039609137 0.0054462511 0.0024223745 0.0040141155 -390.49234 0 1934121 -390.49234 -390.49234 -0.0018499177 -0.002792153 -0.00025420722 -0.0025033928 -390.49234 0 Loop time of 0.58893 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49035322 -390.492343347 -390.492343347 Force two-norm initial, final = 0.509207 5.84317e-06 Force max component initial, final = 0.469588 3.36256e-06 Final line search alpha, max atom move = 1 3.36256e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46147 | 0.46147 | 0.46147 | 0.0 | 78.36 Neigh | 0.041613 | 0.041613 | 0.041613 | 0.0 | 7.07 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 3.62 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.14 Other | | 0.06353 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934121 -390.46766 -390.46766 200.76237 175.0296 54.087356 373.17016 -390.46766 0 1934200 -390.46944 -390.46944 -4.1582559 -9.5768137 -7.4741721 4.5762181 -390.46944 0 1934300 -390.4695 -390.4695 6.1854327 3.2275074 5.8645847 9.464206 -390.4695 0 1934400 -390.4695 -390.4695 -0.57288216 -0.0021749178 -0.59940351 -1.117068 -390.4695 0 1934500 -390.4695 -390.4695 0.31491046 0.55748324 -0.13755222 0.52480037 -390.4695 0 1934600 -390.4695 -390.4695 0.037907305 0.0397475 0.042230126 0.03174429 -390.4695 0 1934700 -390.4695 -390.4695 -0.10178647 -0.12064138 -0.0625192 -0.12219882 -390.4695 0 1934731 -390.4695 -390.4695 -0.052168257 -0.047078766 -0.057015771 -0.052410234 -390.4695 0 Loop time of 0.471707 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467655163 -390.469501279 -390.469501279 Force two-norm initial, final = 0.514879 0.00011088 Force max component initial, final = 0.449426 6.87032e-05 Final line search alpha, max atom move = 1 6.87032e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35939 | 0.35939 | 0.35939 | 0.0 | 76.19 Neigh | 0.044718 | 0.044718 | 0.044718 | 0.0 | 9.48 Comm | 0.017542 | 0.017542 | 0.017542 | 0.0 | 3.72 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.14 Other | | 0.0493 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934731 -390.45227 -390.45227 190.03085 203.73085 42.928013 323.4337 -390.45227 0 1934800 -390.45363 -390.45363 24.73081 19.210813 50.325046 4.6565719 -390.45363 0 1934900 -390.45369 -390.45369 9.2182447 8.111424 11.439128 8.104182 -390.45369 0 1935000 -390.4537 -390.4537 -0.23343702 0.029680527 -0.60758453 -0.12240705 -390.4537 0 1935100 -390.4537 -390.4537 0.20303643 0.14674066 0.40850084 0.053867795 -390.4537 0 1935200 -390.4537 -390.4537 0.045763983 0.021656025 0.080282456 0.035353468 -390.4537 0 1935300 -390.4537 -390.4537 -0.044222075 -0.067225699 -0.034698333 -0.030742192 -390.4537 0 1935400 -390.4537 -390.4537 0.0062350854 -0.0011842726 0.0091871223 0.010702406 -390.4537 0 1935500 -390.4537 -390.4537 0.010753242 -0.082612937 0.071748297 0.043124366 -390.4537 0 1935600 -390.4537 -390.4537 -0.04908195 -0.066333157 -0.057406205 -0.023506488 -390.4537 0 1935700 -390.4537 -390.4537 -0.0088633111 -0.011033277 -0.014618554 -0.00093810279 -390.4537 0 1935800 -390.4537 -390.4537 0.0017028693 0.0011210702 0.0018500838 0.0021374539 -390.4537 0 1935900 -390.4537 -390.4537 -1.5361555e-06 1.544166e-05 -1.0201923e-05 -9.848204e-06 -390.4537 0 1936000 -390.4537 -390.4537 3.3348727e-08 -1.54603e-07 1.334764e-07 1.2117279e-07 -390.4537 0 1936100 -390.4537 -390.4537 -2.0942201e-09 -2.7964048e-09 -4.3859687e-09 8.997132e-10 -390.4537 0 1936103 -390.4537 -390.4537 -6.6336735e-09 -1.6550868e-09 2.7796074e-10 -1.8523894e-08 -390.4537 0 Loop time of 1.03791 on 1 procs for 1372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4522683 -390.453703266 -390.453703266 Force two-norm initial, final = 0.474022 2.25731e-11 Force max component initial, final = 0.389646 2.23164e-11 Final line search alpha, max atom move = 1 2.23164e-11 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82191 | 0.82191 | 0.82191 | 0.0 | 79.19 Neigh | 0.064814 | 0.064814 | 0.064814 | 0.0 | 6.24 Comm | 0.037536 | 0.037536 | 0.037536 | 0.0 | 3.62 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.03 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.14 Other | | 0.1119 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936103 -390.44204 -390.44204 135.15638 137.51363 19.9034 248.05211 -390.44204 0 1936200 -390.44281 -390.44281 -6.8657194 -6.8167476 -6.0558542 -7.7245565 -390.44281 0 1936300 -390.44283 -390.44283 1.9787212 3.2489424 0.65319732 2.0340238 -390.44283 0 1936400 -390.44284 -390.44284 -0.16440747 0.25654179 -1.0049563 0.25519205 -390.44284 0 1936500 -390.44284 -390.44284 -1.2038403 -2.5450266 0.50770608 -1.5742002 -390.44284 0 1936600 -390.44284 -390.44284 -0.060683475 -0.046676707 -0.058886306 -0.076487413 -390.44284 0 1936700 -390.44284 -390.44284 -0.0032729917 -0.03005046 0.03029185 -0.010060365 -390.44284 0 1936792 -390.44284 -390.44284 -2.9470404e-05 0.00060565717 -0.00017920742 -0.00051486096 -390.44284 0 Loop time of 0.488434 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.442041272 -390.442836277 -390.442836277 Force two-norm initial, final = 0.349794 1.11502e-06 Force max component initial, final = 0.298926 7.29973e-07 Final line search alpha, max atom move = 1 7.29973e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38903 | 0.38903 | 0.38903 | 0.0 | 79.65 Neigh | 0.029078 | 0.029078 | 0.029078 | 0.0 | 5.95 Comm | 0.017634 | 0.017634 | 0.017634 | 0.0 | 3.61 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.14 Other | | 0.05189 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936792 -390.43602 -390.43602 104.52052 113.93002 13.804403 185.82714 -390.43602 0 1936800 -390.43609 -390.43609 -60.529197 -65.752839 -55.689055 -60.145698 -390.43609 0 1936900 -390.43639 -390.43639 8.922417 12.013205 4.3468573 10.407189 -390.43639 0 1937000 -390.4364 -390.4364 -1.7835926 -1.4827769 -2.9946948 -0.87330629 -390.4364 0 1937100 -390.43641 -390.43641 -3.0545098 -3.0513035 -5.4828027 -0.62942307 -390.43641 0 1937200 -390.43642 -390.43642 2.7534278 1.9500992 -2.0294294 8.3396138 -390.43642 0 1937300 -390.43642 -390.43642 -0.039061619 0.23402156 -0.52307157 0.17186515 -390.43642 0 1937400 -390.43642 -390.43642 -0.0087769564 0.073598276 0.0021813978 -0.10211054 -390.43642 0 1937500 -390.43642 -390.43642 0.0036049219 0.016168755 -0.023676758 0.018322768 -390.43642 0 1937600 -390.43642 -390.43642 0.12783153 0.32215155 0.06765979 -0.0063167635 -390.43642 0 1937700 -390.43642 -390.43642 0.031012699 0.061722786 0.015914661 0.015400648 -390.43642 0 1937738 -390.43642 -390.43642 0.0079480859 -0.015204914 0.030642885 0.0084062869 -390.43642 0 Loop time of 0.702356 on 1 procs for 946 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436020205 -390.436419173 -390.436419173 Force two-norm initial, final = 0.267463 4.28056e-05 Force max component initial, final = 0.223993 3.69475e-05 Final line search alpha, max atom move = 1 3.69475e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55522 | 0.55522 | 0.55522 | 0.0 | 79.05 Neigh | 0.044129 | 0.044129 | 0.044129 | 0.0 | 6.28 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 3.61 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.14 Other | | 0.07643 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937738 -390.43097 -390.43097 39.75252 7.8439391 1.7408088 109.67281 -390.43097 0 1937800 -390.43107 -390.43107 2.4976258 2.4048864 -2.1625903 7.2505812 -390.43107 0 1937900 -390.43108 -390.43108 -0.82716755 4.1354249 -3.3619987 -3.2549289 -390.43108 0 1938000 -390.43108 -390.43108 -0.82695967 -0.34203951 -1.7071359 -0.4317036 -390.43108 0 1938100 -390.43108 -390.43108 0.20571327 1.4621933 -2.2589273 1.4138737 -390.43108 0 1938200 -390.43108 -390.43108 -1.0597272 -0.5248662 -2.3573238 -0.29699168 -390.43108 0 1938300 -390.43108 -390.43108 0.2097593 0.39786347 -0.30999397 0.54140839 -390.43108 0 1938400 -390.43108 -390.43108 0.6500412 0.38228807 1.2867365 0.28109904 -390.43108 0 1938500 -390.43108 -390.43108 0.029166249 0.019600704 0.17840774 -0.1105097 -390.43108 0 1938600 -390.43108 -390.43108 -0.0027746234 -0.0065255595 0.0054250427 -0.0072233535 -390.43108 0 1938700 -390.43108 -390.43108 -0.0057138072 -0.0039205287 -0.0062812458 -0.006939647 -390.43108 0 1938705 -390.43108 -390.43108 0.0035602772 0.0024794609 0.0053653245 0.0028360462 -390.43108 0 Loop time of 0.734433 on 1 procs for 967 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.43097497 -390.431083075 -390.431083075 Force two-norm initial, final = 0.133618 8.261e-06 Force max component initial, final = 0.132227 6.46942e-06 Final line search alpha, max atom move = 1 6.46942e-06 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59591 | 0.59591 | 0.59591 | 0.0 | 81.14 Neigh | 0.030603 | 0.030603 | 0.030603 | 0.0 | 4.17 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 3.52 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.14 Other | | 0.08084 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938705 -390.4259 -390.4259 38.482896 18.157804 0.82341331 96.467471 -390.4259 0 1938800 -390.42595 -390.42595 11.243175 2.0495128 28.124601 3.5554113 -390.42595 0 1938900 -390.42595 -390.42595 -2.6841364 0.69600132 -8.3125036 -0.43590702 -390.42595 0 1939000 -390.42595 -390.42595 -0.41434523 -0.55806387 -0.23774175 -0.44723006 -390.42595 0 1939100 -390.42595 -390.42595 0.52719294 0.29001213 0.63494885 0.65661784 -390.42595 0 1939200 -390.42595 -390.42595 0.032695712 -0.030647593 0.047953236 0.080781493 -390.42595 0 1939300 -390.42595 -390.42595 0.0079291349 0.0034890435 -0.012324857 0.032623219 -390.42595 0 1939400 -390.42595 -390.42595 0.005532405 0.0023670535 0.012000815 0.0022293463 -390.42595 0 1939500 -390.42595 -390.42595 -0.00054755861 -0.00019000399 -0.0014732107 2.0538886e-05 -390.42595 0 1939600 -390.42595 -390.42595 -2.4250104e-07 2.3197947e-07 2.9323408e-07 -1.2527167e-06 -390.42595 0 1939700 -390.42595 -390.42595 -6.1449289e-07 -1.585169e-06 1.5932776e-06 -1.8515873e-06 -390.42595 0 1939800 -390.42595 -390.42595 3.1588971e-08 8.4042371e-09 3.9498465e-08 4.6864211e-08 -390.42595 0 1939900 -390.42595 -390.42595 6.9914635e-09 -1.2148356e-09 1.9001552e-08 3.1876744e-09 -390.42595 0 1939908 -390.42595 -390.42595 4.5195458e-10 1.3075598e-09 -1.123524e-10 1.6065634e-10 -390.42595 0 Loop time of 0.858884 on 1 procs for 1203 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425900863 -390.425952743 -390.425952743 Force two-norm initial, final = 0.118876 2.08943e-12 Force max component initial, final = 0.116315 1.57674e-12 Final line search alpha, max atom move = 1 1.57674e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70543 | 0.70543 | 0.70543 | 0.0 | 82.13 Neigh | 0.028124 | 0.028124 | 0.028124 | 0.0 | 3.27 Comm | 0.029892 | 0.029892 | 0.029892 | 0.0 | 3.48 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.14 Other | | 0.09398 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939908 -390.42309 -390.42309 -42.859787 -140.19638 -6.9073153 18.524336 -390.42309 0 1940000 -390.42322 -390.42322 0.069292142 -0.69551341 1.5265593 -0.62316943 -390.42322 0 1940100 -390.42322 -390.42322 0.57592492 0.2012454 1.1161905 0.41033883 -390.42322 0 1940200 -390.42322 -390.42322 -0.11146003 -0.12037517 -0.070646698 -0.14335821 -390.42322 0 1940300 -390.42322 -390.42322 -0.0057404327 0.0054105654 -0.0046509875 -0.017980876 -390.42322 0 1940400 -390.42322 -390.42322 -0.00070852635 -0.0034548682 0.0051747359 -0.0038454468 -390.42322 0 1940452 -390.42322 -390.42322 0.0029234187 0.0012600075 0.00021704272 0.007293206 -390.42322 0 Loop time of 0.402502 on 1 procs for 544 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423087769 -390.423219795 -390.423219795 Force two-norm initial, final = 0.174863 9.30926e-06 Force max component initial, final = 0.169049 8.79232e-06 Final line search alpha, max atom move = 1 8.79232e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33605 | 0.33605 | 0.33605 | 0.0 | 83.49 Neigh | 0.0071476 | 0.0071476 | 0.0071476 | 0.0 | 1.78 Comm | 0.013769 | 0.013769 | 0.013769 | 0.0 | 3.42 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.16 Other | | 0.04481 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940452 -390.42478 -390.42478 -24.230122 -94.064236 -1.4049885 22.778858 -390.42478 0 1940500 -390.42497 -390.42497 -3.8757154 -6.4816921 -1.6669203 -3.4785338 -390.42497 0 1940600 -390.42497 -390.42497 -0.19956776 -0.15399073 -0.47556162 0.030849081 -390.42497 0 1940700 -390.42497 -390.42497 0.0058554768 0.0048059703 0.0112136 0.0015468597 -390.42497 0 1940750 -390.42497 -390.42497 0.0015075642 0.00024536788 0.0028802526 0.0013970722 -390.42497 0 Loop time of 0.227402 on 1 procs for 298 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424784458 -390.424965817 -390.424965817 Force two-norm initial, final = 0.126128 5.70791e-06 Force max component initial, final = 0.113416 3.4725e-06 Final line search alpha, max atom move = 1 3.4725e-06 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18458 | 0.18458 | 0.18458 | 0.0 | 81.17 Neigh | 0.0097227 | 0.0097227 | 0.0097227 | 0.0 | 4.28 Comm | 0.0078743 | 0.0078743 | 0.0078743 | 0.0 | 3.46 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.14 Other | | 0.02485 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940750 -390.43109 -390.43109 -146.27951 -221.89885 -41.619533 -175.32015 -390.43109 0 1940800 -390.43184 -390.43184 -8.0426584 -12.320907 -5.5201513 -6.2869169 -390.43184 0 1940900 -390.43192 -390.43192 3.5885105 4.5190561 1.0088205 5.237655 -390.43192 0 1941000 -390.43193 -390.43193 -4.5047422 -5.5108807 -2.9260755 -5.0772703 -390.43193 0 1941100 -390.43194 -390.43194 0.1738642 0.27830124 0.24904824 -0.0057568795 -390.43194 0 1941200 -390.43194 -390.43194 0.14452992 0.13132896 0.16269375 0.13956704 -390.43194 0 1941300 -390.43194 -390.43194 -0.016916765 -0.038982872 -0.038554613 0.026787191 -390.43194 0 1941400 -390.43194 -390.43194 0.034419942 -0.046623956 -0.26504608 0.41492986 -390.43194 0 1941500 -390.43194 -390.43194 0.010358839 0.015799517 0.020990136 -0.0057131338 -390.43194 0 1941600 -390.43194 -390.43194 0.0038839596 0.0044054933 -0.0084879104 0.015734296 -390.43194 0 1941646 -390.43194 -390.43194 0.00023825525 -0.00043044154 0.0011174566 2.775066e-05 -390.43194 0 Loop time of 0.652555 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431085171 -390.431938363 -390.431938363 Force two-norm initial, final = 0.354047 1.89343e-06 Force max component initial, final = 0.267534 1.34673e-06 Final line search alpha, max atom move = 1 1.34673e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52195 | 0.52195 | 0.52195 | 0.0 | 79.99 Neigh | 0.037477 | 0.037477 | 0.037477 | 0.0 | 5.74 Comm | 0.023257 | 0.023257 | 0.023257 | 0.0 | 3.56 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.14 Other | | 0.0688 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 99 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941646 -390.44374 -390.44374 -119.12354 -153.21508 -31.664471 -172.49106 -390.44374 0 1941700 -390.44459 -390.44459 -1.1984103 2.5838907 -5.0559734 -1.1231482 -390.44459 0 1941800 -390.44462 -390.44462 -2.4055986 -3.7847874 -0.90372389 -2.5282844 -390.44462 0 1941900 -390.44463 -390.44463 -1.8556492 -1.300054 -3.3202985 -0.94659511 -390.44463 0 1942000 -390.44463 -390.44463 0.35079288 -0.21643291 1.1582536 0.110558 -390.44463 0 1942100 -390.44463 -390.44463 -0.025758117 -0.030156096 -0.027211301 -0.019906955 -390.44463 0 1942200 -390.44463 -390.44463 0.0014656468 0.0026272267 0.00027036105 0.0014993527 -390.44463 0 1942209 -390.44463 -390.44463 -0.0024876896 -0.0073006361 -0.0022966876 0.002134255 -390.44463 0 Loop time of 0.411366 on 1 procs for 563 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.443737891 -390.444628572 -390.444628572 Force two-norm initial, final = 0.292958 1.29076e-05 Force max component initial, final = 0.2079 8.79863e-06 Final line search alpha, max atom move = 1 8.79863e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33414 | 0.33414 | 0.33414 | 0.0 | 81.23 Neigh | 0.017721 | 0.017721 | 0.017721 | 0.0 | 4.31 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 3.55 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.15 Other | | 0.04419 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942209 -390.45959 -390.45959 -90.361755 -88.561713 -25.26248 -157.26107 -390.45959 0 1942300 -390.46051 -390.46051 8.6031955 9.7157961 6.4112819 9.6825083 -390.46051 0 1942400 -390.46053 -390.46053 -0.41961974 -0.88032739 -0.11789586 -0.26063595 -390.46053 0 1942500 -390.46053 -390.46053 0.16453437 0.33901089 0.37494671 -0.22035448 -390.46053 0 1942600 -390.46053 -390.46053 0.0060276196 0.015349416 0.026923844 -0.024190401 -390.46053 0 1942680 -390.46053 -390.46053 -0.057402871 -0.055020268 -0.04756495 -0.069623396 -390.46053 0 Loop time of 0.303857 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459587298 -390.4605258 -390.4605258 Force two-norm initial, final = 0.235849 0.000125299 Force max component initial, final = 0.189507 8.39012e-05 Final line search alpha, max atom move = 1 8.39012e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24377 | 0.24377 | 0.24377 | 0.0 | 80.22 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 6.01 Comm | 0.010788 | 0.010788 | 0.010788 | 0.0 | 3.55 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.14 Other | | 0.03055 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942680 -390.47605 -390.47605 -50.484364 -32.048361 -14.277984 -105.12675 -390.47605 0 1942700 -390.47663 -390.47663 16.418348 5.1640329 19.528342 24.562668 -390.47663 0 1942800 -390.4767 -390.4767 -2.6316163 6.6824837 -9.4266469 -5.1506858 -390.4767 0 1942900 -390.47671 -390.47671 -0.32608007 -0.18924572 -0.56700972 -0.22198478 -390.47671 0 1943000 -390.47671 -390.47671 -0.92034665 -1.6456049 -0.38415541 -0.73127964 -390.47671 0 1943100 -390.47671 -390.47671 0.21470594 0.061354729 0.09246264 0.49030044 -390.47671 0 1943200 -390.47671 -390.47671 -0.26050551 -0.24925099 -0.146257 -0.38600855 -390.47671 0 1943300 -390.47671 -390.47671 -0.00083077052 0.015820079 0.03124857 -0.049560961 -390.47671 0 1943346 -390.47671 -390.47671 -0.030585142 -0.032757634 0.0017321344 -0.060729926 -390.47671 0 Loop time of 0.495709 on 1 procs for 666 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476054386 -390.476706156 -390.476706156 Force two-norm initial, final = 0.15336 8.6066e-05 Force max component initial, final = 0.126658 7.31715e-05 Final line search alpha, max atom move = 1 7.31715e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40202 | 0.40202 | 0.40202 | 0.0 | 81.10 Neigh | 0.021127 | 0.021127 | 0.021127 | 0.0 | 4.26 Comm | 0.01746 | 0.01746 | 0.01746 | 0.0 | 3.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.15 Other | | 0.05423 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943346 -390.49035 -390.49035 -65.015171 -17.75556 -7.8440291 -169.44593 -390.49035 0 1943400 -390.49105 -390.49105 -2.5534831 -2.5002023 -2.3757414 -2.7845056 -390.49105 0 1943500 -390.49113 -390.49113 -2.6702003 -4.9832157 0.32261519 -3.3500003 -390.49113 0 1943600 -390.49113 -390.49113 1.1338307 1.1803023 1.4248375 0.79635242 -390.49113 0 1943700 -390.49114 -390.49114 0.56896389 0.99044927 0.33777919 0.37866321 -390.49114 0 1943800 -390.49114 -390.49114 -0.354575 -0.37566668 -0.42063837 -0.26741996 -390.49114 0 1943900 -390.49114 -390.49114 0.047438031 0.012585526 0.034330608 0.095397959 -390.49114 0 1943908 -390.49114 -390.49114 -0.008693588 -0.014606012 0.0038575508 -0.015332303 -390.49114 0 Loop time of 0.448698 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490345192 -390.491135535 -390.491135535 Force two-norm initial, final = 0.215081 3.71184e-05 Force max component initial, final = 0.204119 1.84726e-05 Final line search alpha, max atom move = 1 1.84726e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3419 | 0.3419 | 0.3419 | 0.0 | 76.20 Neigh | 0.043663 | 0.043663 | 0.043663 | 0.0 | 9.73 Comm | 0.016606 | 0.016606 | 0.016606 | 0.0 | 3.70 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.14 Other | | 0.04579 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943908 -390.50174 -390.50174 -4.2221434 41.037213 8.2126338 -61.916277 -390.50174 0 1944000 -390.50189 -390.50189 1.0379116 -0.0064499722 1.3241054 1.7960795 -390.50189 0 1944100 -390.50189 -390.50189 -1.5788484 -1.5270621 -1.8306371 -1.3788461 -390.50189 0 1944179 -390.50189 -390.50189 -0.048491546 -0.057322556 -0.050540586 -0.037611497 -390.50189 0 Loop time of 0.215892 on 1 procs for 271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501744431 -390.501893379 -390.501893379 Force two-norm initial, final = 0.0947303 0.000140312 Force max component initial, final = 0.0745691 6.90266e-05 Final line search alpha, max atom move = 1 6.90266e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16631 | 0.16631 | 0.16631 | 0.0 | 77.03 Neigh | 0.019294 | 0.019294 | 0.019294 | 0.0 | 8.94 Comm | 0.0079694 | 0.0079694 | 0.0079694 | 0.0 | 3.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.14 Other | | 0.02199 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944179 -390.50404 -390.50404 3.5789977 45.09661 23.552774 -57.912391 -390.50404 0 1944200 -390.50406 -390.50406 -1.9952011 2.7763075 0.87209785 -9.6340087 -390.50406 0 1944300 -390.50407 -390.50407 -0.22972415 -0.45023396 -0.36612119 0.12718269 -390.50407 0 1944400 -390.50407 -390.50407 -0.79269481 -0.053559052 -2.6642522 0.33972681 -390.50407 0 1944500 -390.50407 -390.50407 0.36039538 0.15853433 0.54684801 0.3758038 -390.50407 0 1944600 -390.50407 -390.50407 -0.06966835 -0.09229959 -0.029731449 -0.08697401 -390.50407 0 1944700 -390.50407 -390.50407 0.011020225 0.01030028 0.011491857 0.011268539 -390.50407 0 1944800 -390.50407 -390.50407 0.027630575 0.039451163 -0.011509121 0.054949682 -390.50407 0 1944900 -390.50407 -390.50407 -0.00043258889 -0.00028563589 -0.00025483313 -0.00075729765 -390.50407 0 1945000 -390.50407 -390.50407 -0.00038414463 0.0036578715 -0.0037972833 -0.0010130221 -390.50407 0 1945100 -390.50407 -390.50407 -0.00020856637 -0.00069527394 -9.1626905e-05 0.00016120174 -390.50407 0 1945200 -390.50407 -390.50407 0.0024918831 0.0027061566 0.0024883081 0.0022811846 -390.50407 0 1945300 -390.50407 -390.50407 -0.00043334091 -0.00052647452 -0.00027662223 -0.00049692599 -390.50407 0 1945400 -390.50407 -390.50407 -4.0843445e-09 7.4558156e-09 4.4932878e-08 -6.4641727e-08 -390.50407 0 1945500 -390.50407 -390.50407 -1.2442455e-09 -2.0490342e-10 2.1708209e-09 -5.6986541e-09 -390.50407 0 1945594 -390.50407 -390.50407 3.8990832e-10 1.2255399e-09 -9.8249816e-10 9.2668317e-10 -390.50407 0 Loop time of 1.00897 on 1 procs for 1415 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504040096 -390.504070158 -390.504070158 Force two-norm initial, final = 0.0935309 2.49749e-12 Force max component initial, final = 0.0697434 1.47575e-12 Final line search alpha, max atom move = 1 1.47575e-12 Iterations, force evaluations = 1415 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85262 | 0.85262 | 0.85262 | 0.0 | 84.50 Neigh | 0.010115 | 0.010115 | 0.010115 | 0.0 | 1.00 Comm | 0.033481 | 0.033481 | 0.033481 | 0.0 | 3.32 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.03 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.14 Other | | 0.1111 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945594 -390.49364 -390.49364 65.678837 72.096953 46.376614 78.562946 -390.49364 0 1945600 -390.49397 -390.49397 2.8928998 12.712811 -21.928823 17.894712 -390.49397 0 1945700 -390.49408 -390.49408 0.44713842 -2.948702 -1.25248 5.5425973 -390.49408 0 1945800 -390.49409 -390.49409 0.38825392 0.73566226 -0.14790293 0.57700244 -390.49409 0 1945900 -390.49409 -390.49409 -0.45319581 -0.47242284 -0.3765776 -0.51058698 -390.49409 0 1946000 -390.49409 -390.49409 -0.059143671 -0.10606269 -0.069385352 -0.0019829687 -390.49409 0 1946100 -390.49409 -390.49409 0.010438632 -0.0040418032 0.0098583225 0.025499377 -390.49409 0 1946200 -390.49409 -390.49409 0.0053366259 0.0020747674 0.0046584288 0.0092766814 -390.49409 0 1946300 -390.49409 -390.49409 -0.00031959697 -0.0074863294 0.0063393035 0.00018823505 -390.49409 0 1946400 -390.49409 -390.49409 3.8141855e-05 0.00010271344 -0.00014002178 0.00015173391 -390.49409 0 1946500 -390.49409 -390.49409 -5.8965588e-06 -5.1767827e-06 -6.5373641e-06 -5.9755296e-06 -390.49409 0 1946586 -390.49409 -390.49409 -1.9825904e-08 1.2671253e-08 -9.4395618e-08 2.2246654e-08 -390.49409 0 Loop time of 0.690718 on 1 procs for 992 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49363951 -390.494092377 -390.494092377 Force two-norm initial, final = 0.155044 1.93813e-10 Force max component initial, final = 0.0946121 1.13692e-10 Final line search alpha, max atom move = 1 1.13692e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57686 | 0.57686 | 0.57686 | 0.0 | 83.52 Neigh | 0.014705 | 0.014705 | 0.014705 | 0.0 | 2.13 Comm | 0.023785 | 0.023785 | 0.023785 | 0.0 | 3.44 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.15 Other | | 0.07416 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946586 -390.47246 -390.47246 95.101735 81.625445 63.938103 139.74166 -390.47246 0 1946600 -390.4736 -390.4736 -20.56085 -6.2499826 -7.5068525 -47.925714 -390.4736 0 1946700 -390.47389 -390.47389 -5.3484581 11.765235 -11.223175 -16.587435 -390.47389 0 1946800 -390.4739 -390.4739 -1.3680085 0.21490999 -1.2936014 -3.025334 -390.4739 0 1946900 -390.47391 -390.47391 -0.091789538 -0.14215564 -0.22632416 0.093111193 -390.47391 0 1947000 -390.47391 -390.47391 0.20822561 0.2288841 0.2306385 0.16515423 -390.47391 0 1947100 -390.47391 -390.47391 0.025863899 0.13304789 0.051238436 -0.10669463 -390.47391 0 1947200 -390.47391 -390.47391 -0.058996001 -0.068627744 -0.040836394 -0.067523865 -390.47391 0 1947300 -390.47391 -390.47391 -0.024861731 -0.018438329 -0.029240713 -0.026906149 -390.47391 0 1947400 -390.47391 -390.47391 0.0029175248 0.0014323469 0.0024654852 0.0048547423 -390.47391 0 1947500 -390.47391 -390.47391 0.0047703213 -0.0028270894 0.0091993303 0.007938723 -390.47391 0 1947600 -390.47391 -390.47391 0.0029277559 0.0028741602 0.0051600495 0.000749058 -390.47391 0 1947603 -390.47391 -390.47391 -0.0016258575 -0.0020458501 -0.0027657709 -6.5951643e-05 -390.47391 0 Loop time of 0.748456 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472460783 -390.473905777 -390.473905777 Force two-norm initial, final = 0.240056 5.34183e-06 Force max component initial, final = 0.168311 3.33187e-06 Final line search alpha, max atom move = 1 3.33187e-06 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60289 | 0.60289 | 0.60289 | 0.0 | 80.55 Neigh | 0.039391 | 0.039391 | 0.039391 | 0.0 | 5.26 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 3.48 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.14 Other | | 0.07891 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947603 -390.44519 -390.44519 180.71066 122.09302 102.7284 317.31055 -390.44519 0 1947700 -390.44827 -390.44827 -23.914367 -12.856369 -23.10563 -35.781103 -390.44827 0 1947800 -390.44836 -390.44836 -7.6026585 -3.5035915 -11.262881 -8.0415035 -390.44836 0 1947900 -390.44836 -390.44836 0.093423693 0.34313791 0.20014798 -0.26301481 -390.44836 0 1948000 -390.44836 -390.44836 -0.1253659 -0.080525825 0.12730558 -0.42287746 -390.44836 0 1948100 -390.44836 -390.44836 -0.054672521 -0.058732754 0.013824022 -0.11910883 -390.44836 0 1948200 -390.44836 -390.44836 -0.022122026 -0.13356046 -0.024754903 0.091949287 -390.44836 0 1948300 -390.44836 -390.44836 -0.072085303 -0.12261104 -0.12501333 0.031368466 -390.44836 0 1948400 -390.44836 -390.44836 0.0065837798 0.020163002 -0.015051214 0.014639552 -390.44836 0 1948500 -390.44836 -390.44836 0.014333958 0.0047715787 0.017156241 0.021074054 -390.44836 0 1948600 -390.44836 -390.44836 0.0014493875 -0.0024953311 0.0051602906 0.0016832031 -390.44836 0 1948700 -390.44836 -390.44836 5.1101203e-07 4.9588824e-05 -3.6537039e-05 -1.151875e-05 -390.44836 0 1948800 -390.44836 -390.44836 -3.34917e-05 -5.3055276e-05 -2.4267645e-05 -2.3152179e-05 -390.44836 0 1948885 -390.44836 -390.44836 -1.8189381e-07 -1.5932871e-07 -1.8956717e-07 -1.9678555e-07 -390.44836 0 Loop time of 0.935061 on 1 procs for 1282 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445192641 -390.448364149 -390.448364149 Force two-norm initial, final = 0.45921 4.32534e-10 Force max component initial, final = 0.382279 2.37055e-10 Final line search alpha, max atom move = 1 2.37055e-10 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75394 | 0.75394 | 0.75394 | 0.0 | 80.63 Neigh | 0.049346 | 0.049346 | 0.049346 | 0.0 | 5.28 Comm | 0.032554 | 0.032554 | 0.032554 | 0.0 | 3.48 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.14 Other | | 0.09772 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 127 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948885 -390.41648 -390.41648 168.99897 57.167508 64.373249 385.45614 -390.41648 0 1948900 -390.41923 -390.41923 124.8025 37.580775 81.937001 254.88973 -390.41923 0 1949000 -390.42024 -390.42024 -2.5351484 -1.5044015 -2.6052844 -3.4957593 -390.42024 0 1949100 -390.4203 -390.4203 -4.0331648 -5.7168364 -3.3568649 -3.0257931 -390.4203 0 1949200 -390.42033 -390.42033 4.6252611 9.1871198 5.232424 -0.54376053 -390.42033 0 1949300 -390.42034 -390.42034 0.53012372 0.10335178 0.60345735 0.88356203 -390.42034 0 1949400 -390.42034 -390.42034 -0.0097020806 0.054503488 0.11604478 -0.19965451 -390.42034 0 1949500 -390.42034 -390.42034 0.11768914 0.20081579 0.33715436 -0.18490273 -390.42034 0 1949600 -390.42034 -390.42034 -0.0045027027 0.014597702 -0.011031582 -0.017074228 -390.42034 0 1949700 -390.42034 -390.42034 0.019623264 0.0062933863 0.048318872 0.004257535 -390.42034 0 1949757 -390.42034 -390.42034 -0.00060623067 -0.0015771501 -0.0003218176 8.0275646e-05 -390.42034 0 Loop time of 0.693891 on 1 procs for 872 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416476518 -390.420336336 -390.420336336 Force two-norm initial, final = 0.508973 2.81145e-06 Force max component initial, final = 0.464567 1.90199e-06 Final line search alpha, max atom move = 1 1.90199e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51027 | 0.51027 | 0.51027 | 0.0 | 73.54 Neigh | 0.08979 | 0.08979 | 0.08979 | 0.0 | 12.94 Comm | 0.026245 | 0.026245 | 0.026245 | 0.0 | 3.78 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.13 Other | | 0.06652 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14518 Ave neighs/atom = 125.155 Neighbor list builds = 254 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949757 -390.38857 -390.38857 210.52565 82.464739 95.271244 453.84098 -390.38857 0 1949800 -390.39261 -390.39261 -52.065346 -69.393946 -23.070593 -63.731501 -390.39261 0 1949900 -390.39302 -390.39302 -11.719568 -20.174669 -8.7818545 -6.2021791 -390.39302 0 1950000 -390.39311 -390.39311 9.2197686 18.244692 4.8154412 4.5991727 -390.39311 0 1950100 -390.39311 -390.39311 4.4573381 1.6146746 5.1349792 6.6223603 -390.39311 0 1950200 -390.39312 -390.39312 0.03252857 -0.2685617 -0.1066996 0.472847 -390.39312 0 1950300 -390.39312 -390.39312 -0.18473655 -0.27817364 -0.044333045 -0.23170298 -390.39312 0 1950400 -390.39312 -390.39312 -0.61133187 -0.90079078 -0.4856893 -0.44751552 -390.39312 0 1950500 -390.39312 -390.39312 -0.0057424289 -0.011472163 -0.010720401 0.004965278 -390.39312 0 1950600 -390.39312 -390.39312 0.28277036 0.14883722 0.51329812 0.18617573 -390.39312 0 1950700 -390.39312 -390.39312 0.000805905 0.0028253847 0.0027840466 -0.0031917163 -390.39312 0 1950713 -390.39312 -390.39312 -0.012814185 -0.014115256 -0.00020469779 -0.0241226 -390.39312 0 Loop time of 0.735423 on 1 procs for 956 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.388566137 -390.393115607 -390.393115607 Force two-norm initial, final = 0.599774 3.60313e-05 Force max component initial, final = 0.547208 2.90819e-05 Final line search alpha, max atom move = 1 2.90819e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54681 | 0.54681 | 0.54681 | 0.0 | 74.35 Neigh | 0.087695 | 0.087695 | 0.087695 | 0.0 | 11.92 Comm | 0.027877 | 0.027877 | 0.027877 | 0.0 | 3.79 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.13 Other | | 0.07192 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 230 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950713 -390.36514 -390.36514 210.60296 114.63402 104.5516 412.62325 -390.36514 0 1950800 -390.36863 -390.36863 24.257786 46.580581 21.833844 4.3589331 -390.36863 0 1950900 -390.36873 -390.36873 7.000077 18.890129 5.0838087 -2.9737071 -390.36873 0 1951000 -390.36878 -390.36878 -2.4749056 -2.0021109 -2.612294 -2.8103121 -390.36878 0 1951100 -390.36879 -390.36879 -2.3416335 -0.57484326 -2.7645003 -3.685557 -390.36879 0 1951200 -390.36879 -390.36879 -0.28157422 -0.44081524 -0.35621639 -0.047691026 -390.36879 0 1951300 -390.36879 -390.36879 -0.18656466 -0.34062216 0.020531146 -0.23960298 -390.36879 0 1951400 -390.36879 -390.36879 0.16493778 -0.015072369 0.45133515 0.058550557 -390.36879 0 1951500 -390.36879 -390.36879 0.077868388 0.052781658 0.097161899 0.083661608 -390.36879 0 1951600 -390.36879 -390.36879 0.019623761 -0.039878568 0.041396482 0.057353367 -390.36879 0 1951700 -390.36879 -390.36879 -0.017006438 -0.013451824 -0.02163508 -0.01593241 -390.36879 0 1951800 -390.36879 -390.36879 0.0002766051 -0.00058749009 0.0011315232 0.00028578217 -390.36879 0 1951900 -390.36879 -390.36879 5.8043641e-05 4.1029839e-05 9.7871042e-05 3.5230044e-05 -390.36879 0 1952000 -390.36879 -390.36879 4.8708875e-06 6.3946639e-06 1.2042364e-06 7.0137621e-06 -390.36879 0 1952100 -390.36879 -390.36879 -4.1256588e-09 -3.1202175e-08 3.7230547e-08 -1.8405349e-08 -390.36879 0 1952200 -390.36879 -390.36879 -4.3299329e-08 -1.1465917e-07 6.5826534e-08 -8.1065355e-08 -390.36879 0 1952211 -390.36879 -390.36879 3.8393494e-09 8.9522686e-09 9.8346431e-10 1.5823153e-09 -390.36879 0 Loop time of 1.16937 on 1 procs for 1498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.365141462 -390.368787409 -390.368787409 Force two-norm initial, final = 0.563057 1.7394e-11 Force max component initial, final = 0.497746 1.08034e-11 Final line search alpha, max atom move = 1 1.08034e-11 Iterations, force evaluations = 1498 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90789 | 0.90789 | 0.90789 | 0.0 | 77.64 Neigh | 0.093752 | 0.093752 | 0.093752 | 0.0 | 8.02 Comm | 0.04273 | 0.04273 | 0.04273 | 0.0 | 3.65 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.13 Other | | 0.1232 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14484 Ave neighs/atom = 124.862 Neighbor list builds = 251 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952211 -390.34534 -390.34534 198.06367 143.27149 53.912438 397.00709 -390.34534 0 1952300 -390.34837 -390.34837 16.622258 0.30191488 12.641668 36.923191 -390.34837 0 1952400 -390.34847 -390.34847 17.405004 -7.8490051 18.938474 41.125543 -390.34847 0 1952500 -390.3485 -390.3485 0.43743798 8.4801189 2.0058385 -9.1736434 -390.3485 0 1952600 -390.34851 -390.34851 -0.15072918 0.36308365 -0.033932406 -0.78133879 -390.34851 0 1952700 -390.34851 -390.34851 1.8108591 0.9023396 2.4254317 2.1048058 -390.34851 0 1952800 -390.34851 -390.34851 -0.12128563 -0.12720441 -0.22558557 -0.011066899 -390.34851 0 1952900 -390.34851 -390.34851 2.0090853 2.6577983 1.1783239 2.1911336 -390.34851 0 1953000 -390.34851 -390.34851 -0.04148588 -0.062174532 -0.021447066 -0.040836043 -390.34851 0 1953095 -390.34851 -390.34851 0.042656954 0.095045856 -0.0069886876 0.039913693 -390.34851 0 Loop time of 0.723755 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345336914 -390.348508954 -390.348508954 Force two-norm initial, final = 0.541967 0.000125403 Force max component initial, final = 0.479085 0.000114731 Final line search alpha, max atom move = 1 0.000114731 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52753 | 0.52753 | 0.52753 | 0.0 | 72.89 Neigh | 0.095638 | 0.095638 | 0.095638 | 0.0 | 13.21 Comm | 0.028481 | 0.028481 | 0.028481 | 0.0 | 3.94 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.13 Other | | 0.07099 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 242 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953095 -390.32871 -390.32871 118.35934 33.714099 12.286141 309.07779 -390.32871 0 1953100 -390.32896 -390.32896 -374.90137 -599.71701 -351.28846 -173.69865 -390.32896 0 1953200 -390.33059 -390.33059 6.0584774 2.8590215 6.3196524 8.9967582 -390.33059 0 1953300 -390.33062 -390.33062 10.417063 12.358711 9.7624128 9.1300658 -390.33062 0 1953400 -390.33063 -390.33063 0.7522206 1.7076306 0.60708303 -0.058051783 -390.33063 0 1953500 -390.33063 -390.33063 -1.1004521 -1.1651694 -0.82525417 -1.3109326 -390.33063 0 1953600 -390.33063 -390.33063 -0.7285068 -0.87693466 -0.91689104 -0.39169471 -390.33063 0 1953700 -390.33063 -390.33063 -0.018424774 -0.065284067 -0.041652658 0.051662403 -390.33063 0 1953780 -390.33063 -390.33063 -0.014950293 -0.028125567 -0.036077562 0.019352249 -390.33063 0 Loop time of 0.588586 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.328710415 -390.330632231 -390.330632231 Force two-norm initial, final = 0.400485 6.14436e-05 Force max component initial, final = 0.373112 4.35656e-05 Final line search alpha, max atom move = 1 4.35656e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42358 | 0.42358 | 0.42358 | 0.0 | 71.97 Neigh | 0.082852 | 0.082852 | 0.082852 | 0.0 | 14.08 Comm | 0.0234 | 0.0234 | 0.0234 | 0.0 | 3.98 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.13 Other | | 0.05786 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 216 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953780 -390.31234 -390.31234 114.64047 46.227845 15.232106 282.46146 -390.31234 0 1953800 -390.31351 -390.31351 55.676471 192.77976 72.300362 -98.050705 -390.31351 0 1953900 -390.3138 -390.3138 -34.629347 -33.334181 -33.604877 -36.948984 -390.3138 0 1954000 -390.31384 -390.31384 2.6664095 5.0595331 2.4192372 0.52045814 -390.31384 0 1954100 -390.31385 -390.31385 1.7440349 2.1064493 1.7165232 1.4091322 -390.31385 0 1954200 -390.31385 -390.31385 -0.28394866 0.34355213 -0.40837391 -0.78702419 -390.31385 0 1954300 -390.31385 -390.31385 -0.011567551 -0.054495263 -0.0042977041 0.024090315 -390.31385 0 1954400 -390.31385 -390.31385 0.040212693 0.080649159 0.056500339 -0.01651142 -390.31385 0 1954500 -390.31385 -390.31385 -0.012257848 0.0022263299 -0.032925856 -0.0060740173 -390.31385 0 1954600 -390.31385 -390.31385 0.0050476763 -0.0070083083 0.018757276 0.0033940615 -390.31385 0 1954700 -390.31385 -390.31385 0.029274017 0.021919298 0.05350796 0.012394793 -390.31385 0 1954800 -390.31385 -390.31385 -0.00071092352 -0.0010939001 -0.00075940412 -0.00027946629 -390.31385 0 1954900 -390.31385 -390.31385 -0.00010102381 -0.00014132261 -8.1025305e-05 -8.0723527e-05 -390.31385 0 1955000 -390.31385 -390.31385 1.6214016e-08 -5.5986848e-07 7.6313294e-08 5.3219724e-07 -390.31385 0 1955100 -390.31385 -390.31385 -1.9678834e-08 -3.1068731e-08 -1.5355063e-09 -2.6432265e-08 -390.31385 0 1955196 -390.31385 -390.31385 -2.9611531e-09 -7.8529337e-09 -5.0273545e-09 3.996829e-09 -390.31385 0 Loop time of 1.08311 on 1 procs for 1416 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312340195 -390.313849859 -390.313849859 Force two-norm initial, final = 0.367672 1.23927e-11 Force max component initial, final = 0.341056 9.48383e-12 Final line search alpha, max atom move = 1 9.48383e-12 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83792 | 0.83792 | 0.83792 | 0.0 | 77.36 Neigh | 0.091348 | 0.091348 | 0.091348 | 0.0 | 8.43 Comm | 0.039927 | 0.039927 | 0.039927 | 0.0 | 3.69 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.03 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.13 Other | | 0.1122 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 240 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955196 -390.29752 -390.29752 115.37225 66.913197 19.187427 260.01613 -390.29752 0 1955200 -390.29761 -390.29761 106.72885 -64.650387 84.515934 300.32099 -390.29761 0 1955300 -390.29868 -390.29868 -4.8604089 1.0839674 -5.9460196 -9.7191746 -390.29868 0 1955400 -390.2987 -390.2987 0.28164579 3.6044783 1.0507265 -3.8102674 -390.2987 0 1955500 -390.29871 -390.29871 0.72118035 0.15754413 0.85495015 1.1510468 -390.29871 0 1955600 -390.29871 -390.29871 0.4639431 -4.5526706 1.375737 4.5687629 -390.29871 0 1955700 -390.29871 -390.29871 0.023985931 0.46359154 -0.31366541 -0.077968334 -390.29871 0 1955800 -390.29871 -390.29871 -0.026992599 -0.023328096 -0.032243137 -0.025406565 -390.29871 0 1955900 -390.29871 -390.29871 0.1487512 0.17449722 0.19170426 0.080052118 -390.29871 0 1955969 -390.29871 -390.29871 -0.025053944 -0.038597496 -0.097578491 0.061014154 -390.29871 0 Loop time of 0.641397 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.297516334 -390.298708494 -390.298708494 Force two-norm initial, final = 0.343303 0.000150668 Force max component initial, final = 0.314015 0.000117874 Final line search alpha, max atom move = 1 0.000117874 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47828 | 0.47828 | 0.47828 | 0.0 | 74.57 Neigh | 0.07323 | 0.07323 | 0.07323 | 0.0 | 11.42 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 3.79 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.13 Other | | 0.06456 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 200 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955969 -390.28518 -390.28518 84.863949 72.932316 -16.387759 198.04729 -390.28518 0 1956000 -390.28582 -390.28582 -135.94478 -225.30628 -136.80237 -45.725692 -390.28582 0 1956100 -390.28595 -390.28595 2.7321855 -5.4176448 5.212635 8.4015664 -390.28595 0 1956200 -390.28596 -390.28596 -7.1463083 -1.9078378 -9.3433481 -10.187739 -390.28596 0 1956300 -390.28597 -390.28597 0.33551366 0.80381931 0.22170106 -0.0189794 -390.28597 0 1956400 -390.28597 -390.28597 2.1165042 2.7333803 1.5485466 2.0675857 -390.28597 0 1956500 -390.28597 -390.28597 -0.054952339 -0.063235705 -0.055762752 -0.045858561 -390.28597 0 1956600 -390.28597 -390.28597 -0.018656133 -0.012743924 -0.03045431 -0.012770165 -390.28597 0 1956700 -390.28597 -390.28597 -0.023447558 -0.034325988 0.0034260846 -0.03944277 -390.28597 0 1956728 -390.28597 -390.28597 -0.011773328 -0.0051202897 -0.011283615 -0.018916078 -390.28597 0 Loop time of 0.620432 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285178949 -390.285967009 -390.285967009 Force two-norm initial, final = 0.269523 3.71769e-05 Force max component initial, final = 0.239225 2.28487e-05 Final line search alpha, max atom move = 1 2.28487e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46939 | 0.46939 | 0.46939 | 0.0 | 75.65 Neigh | 0.063645 | 0.063645 | 0.063645 | 0.0 | 10.26 Comm | 0.023166 | 0.023166 | 0.023166 | 0.0 | 3.73 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.13 Other | | 0.06324 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14421 Ave neighs/atom = 124.319 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956728 -390.27677 -390.27677 67.230573 97.221707 -42.065525 146.53554 -390.27677 0 1956800 -390.27716 -390.27716 19.670624 16.28899 27.534916 15.187966 -390.27716 0 1956900 -390.27717 -390.27717 2.2567343 1.7749152 3.2541761 1.7411115 -390.27717 0 1957000 -390.27718 -390.27718 -0.036623976 -0.2840629 0.23163442 -0.057443444 -390.27718 0 1957100 -390.27718 -390.27718 0.13445034 0.0080856424 0.1563841 0.23888127 -390.27718 0 1957184 -390.27718 -390.27718 0.029524659 0.031687819 0.017778162 0.039107995 -390.27718 0 Loop time of 0.334445 on 1 procs for 456 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276774533 -390.277175332 -390.277175332 Force two-norm initial, final = 0.227212 8.91521e-05 Force max component initial, final = 0.177036 4.72476e-05 Final line search alpha, max atom move = 1 4.72476e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27327 | 0.27327 | 0.27327 | 0.0 | 81.71 Neigh | 0.012953 | 0.012953 | 0.012953 | 0.0 | 3.87 Comm | 0.011629 | 0.011629 | 0.011629 | 0.0 | 3.48 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.14 Other | | 0.03606 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957184 -390.273 -390.273 79.081535 154.51588 -29.897746 112.62647 -390.273 0 1957200 -390.27318 -390.27318 -27.921153 -51.818507 20.266705 -52.211656 -390.27318 0 1957300 -390.27324 -390.27324 2.7303383 3.526986 2.7001621 1.9638668 -390.27324 0 1957400 -390.27325 -390.27325 1.0162015 -0.40666619 4.2129362 -0.75766552 -390.27325 0 1957500 -390.27325 -390.27325 -7.3819002 -4.6524535 -14.647098 -2.8461496 -390.27325 0 1957600 -390.27325 -390.27325 -0.62502434 -0.7617478 -0.43499099 -0.67833424 -390.27325 0 1957700 -390.27325 -390.27325 0.01818039 0.0023288795 -0.10133536 0.15354765 -390.27325 0 1957800 -390.27325 -390.27325 -0.12127108 0.053375139 -0.43595813 0.018769755 -390.27325 0 1957900 -390.27325 -390.27325 -0.033464697 -0.047988679 -0.046186347 -0.0062190636 -390.27325 0 1958000 -390.27325 -390.27325 0.0040416591 -0.0095171435 -0.00067314426 0.022315265 -390.27325 0 1958100 -390.27325 -390.27325 0.0033599549 0.0035067822 -0.0055065393 0.012079622 -390.27325 0 1958200 -390.27325 -390.27325 0.0027010187 -0.010394801 0.02179861 -0.0033007533 -390.27325 0 1958300 -390.27325 -390.27325 -0.00048826063 0.00069883702 -0.0025221431 0.00035852418 -390.27325 0 1958400 -390.27325 -390.27325 -4.9696895e-07 1.092421e-06 -2.0647358e-06 -5.1859206e-07 -390.27325 0 1958500 -390.27325 -390.27325 -3.7484081e-06 -2.7862403e-06 -3.4712811e-06 -4.987703e-06 -390.27325 0 1958600 -390.27325 -390.27325 -3.2729413e-10 -8.6122171e-09 -4.8695747e-09 1.2499909e-08 -390.27325 0 1958700 -390.27325 -390.27325 -4.4007781e-09 1.6757867e-09 -9.8370503e-09 -5.0410707e-09 -390.27325 0 1958732 -390.27325 -390.27325 -6.9568336e-09 -5.3031803e-09 -1.0474204e-08 -5.0931161e-09 -390.27325 0 Loop time of 1.09919 on 1 procs for 1548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.2730024 -390.273249555 -390.273249555 Force two-norm initial, final = 0.238323 1.58568e-11 Force max component initial, final = 0.186701 1.26586e-11 Final line search alpha, max atom move = 1 1.26586e-11 Iterations, force evaluations = 1548 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90306 | 0.90306 | 0.90306 | 0.0 | 82.16 Neigh | 0.035428 | 0.035428 | 0.035428 | 0.0 | 3.22 Comm | 0.038229 | 0.038229 | 0.038229 | 0.0 | 3.48 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.03 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.15 Other | | 0.1205 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 98 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958732 -390.27272 -390.27272 10.922573 17.508836 -16.713333 31.972216 -390.27272 0 1958800 -390.27275 -390.27275 -3.0039994 -2.704993 -4.0915273 -2.2154778 -390.27275 0 1958900 -390.27275 -390.27275 -0.15214098 -0.47952874 0.50328433 -0.48017851 -390.27275 0 1959000 -390.27275 -390.27275 0.022333556 -0.028698418 0.041602544 0.054096542 -390.27275 0 1959100 -390.27275 -390.27275 -0.017924161 -0.023022875 0.0088498879 -0.039599495 -390.27275 0 1959200 -390.27275 -390.27275 -0.014606765 -0.0061515557 -0.020084533 -0.017584206 -390.27275 0 1959300 -390.27275 -390.27275 -0.0016874548 -0.0032847044 -0.0029475968 0.0011699368 -390.27275 0 1959400 -390.27275 -390.27275 0.0044657351 0.0031649745 0.0051862651 0.0050459658 -390.27275 0 1959500 -390.27275 -390.27275 -0.0048407955 0.0035352804 -0.016485335 -0.0015723322 -390.27275 0 1959507 -390.27275 -390.27275 -0.00090348948 -0.000959798 -0.0011558684 -0.00059480204 -390.27275 0 Loop time of 0.557487 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272720425 -390.272746698 -390.272746698 Force two-norm initial, final = 0.0507015 2.32961e-06 Force max component initial, final = 0.0386367 1.39687e-06 Final line search alpha, max atom move = 1 1.39687e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4655 | 0.4655 | 0.4655 | 0.0 | 83.50 Neigh | 0.0092952 | 0.0092952 | 0.0092952 | 0.0 | 1.67 Comm | 0.019085 | 0.019085 | 0.019085 | 0.0 | 3.42 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.14 Other | | 0.06265 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14410 ave 14410 max 14410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14410 Ave neighs/atom = 124.224 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959507 -390.27269 -390.27269 -4.5968434 10.349531 -6.2766939 -17.863367 -390.27269 0 1959600 -390.27269 -390.27269 -2.4274611 -2.3543508 -2.9839248 -1.9441077 -390.27269 0 1959700 -390.27269 -390.27269 0.0019691332 0.011079464 0.0071228006 -0.012294866 -390.27269 0 1959782 -390.27269 -390.27269 -0.022337106 0.026655635 -0.049445669 -0.044221283 -390.27269 0 Loop time of 0.186668 on 1 procs for 275 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272689499 -390.272693325 -390.272693325 Force two-norm initial, final = 0.0269351 8.80707e-05 Force max component initial, final = 0.0215875 5.9754e-05 Final line search alpha, max atom move = 1 5.9754e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15621 | 0.15621 | 0.15621 | 0.0 | 83.68 Neigh | 0.0033374 | 0.0033374 | 0.0033374 | 0.0 | 1.79 Comm | 0.0062926 | 0.0062926 | 0.0062926 | 0.0 | 3.37 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.14 Other | | 0.02052 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959782 -390.27387 -390.27387 -50.780988 -81.068686 4.7630994 -76.037378 -390.27387 0 1959800 -390.27394 -390.27394 -11.682839 0.19401478 -31.818659 -3.4238729 -390.27394 0 1959900 -390.27398 -390.27398 1.4708386 2.8775495 -0.69390127 2.2288676 -390.27398 0 1960000 -390.27398 -390.27398 -2.0994317 -4.7396716 2.4034658 -3.9620892 -390.27398 0 1960100 -390.27398 -390.27398 -0.32933247 -0.46428318 -0.10674462 -0.4169696 -390.27398 0 1960200 -390.27398 -390.27398 1.0845828 1.2510451 0.91878646 1.0839169 -390.27398 0 1960300 -390.27398 -390.27398 -0.21135113 -0.08451482 -0.48495344 -0.064585141 -390.27398 0 1960400 -390.27398 -390.27398 0.04838907 0.061471919 0.078098585 0.0055967073 -390.27398 0 1960500 -390.27398 -390.27398 0.0059257647 0.015694586 -0.0021961797 0.004278888 -390.27398 0 1960511 -390.27398 -390.27398 -0.0079394305 -0.015740688 -0.0040556926 -0.0040219104 -390.27398 0 Loop time of 0.530574 on 1 procs for 729 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273868437 -390.27398265 -390.27398265 Force two-norm initial, final = 0.137903 2.69013e-05 Force max component initial, final = 0.0979691 1.9022e-05 Final line search alpha, max atom move = 1 1.9022e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44264 | 0.44264 | 0.44264 | 0.0 | 83.43 Neigh | 0.0093462 | 0.0093462 | 0.0093462 | 0.0 | 1.76 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 3.47 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.15 Other | | 0.05924 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960511 -390.27984 -390.27984 -72.497433 -111.0349 18.270342 -124.72775 -390.27984 0 1960600 -390.28016 -390.28016 -5.2794534 -0.83528608 -11.751557 -3.2515166 -390.28016 0 1960700 -390.28017 -390.28017 1.5130123 2.1581863 1.0252412 1.3556094 -390.28017 0 1960800 -390.28017 -390.28017 1.9755203 -0.19488405 5.1104776 1.0109673 -390.28017 0 1960900 -390.28017 -390.28017 2.9842811 7.6699094 -2.173859 3.4567931 -390.28017 0 1961000 -390.28017 -390.28017 0.07262381 0.51485722 -0.06599341 -0.23099238 -390.28017 0 1961035 -390.28017 -390.28017 0.010935185 -0.032547009 0.0073336382 0.058018926 -390.28017 0 Loop time of 0.340488 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279841574 -390.280173427 -390.280173427 Force two-norm initial, final = 0.209662 0.000101016 Force max component initial, final = 0.150718 7.01069e-05 Final line search alpha, max atom move = 1 7.01069e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28771 | 0.28771 | 0.28771 | 0.0 | 84.50 Neigh | 0.0031877 | 0.0031877 | 0.0031877 | 0.0 | 0.94 Comm | 0.01151 | 0.01151 | 0.01151 | 0.0 | 3.38 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.14 Other | | 0.03749 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961035 -390.2905 -390.2905 -68.566683 -65.158279 18.586793 -159.12856 -390.2905 0 1961100 -390.29098 -390.29098 59.850107 115.83613 44.803312 18.910879 -390.29098 0 1961200 -390.29102 -390.29102 3.1077664 5.2484581 2.2940238 1.7808173 -390.29102 0 1961300 -390.29102 -390.29102 2.0911204 0.53347238 3.2322944 2.5075946 -390.29102 0 1961400 -390.29102 -390.29102 -3.2391667 -8.0598265 -0.99107956 -0.66659389 -390.29102 0 1961500 -390.29102 -390.29102 -0.54817459 -1.4792305 -0.11392504 -0.05136822 -390.29102 0 1961600 -390.29102 -390.29102 0.26525658 0.38267512 0.24994332 0.16315129 -390.29102 0 1961700 -390.29102 -390.29102 -0.084795494 -0.28309859 0.01896701 0.0097450991 -390.29102 0 1961800 -390.29102 -390.29102 0.039907768 -0.036461408 0.22155438 -0.065369663 -390.29102 0 1961900 -390.29102 -390.29102 0.081472522 0.066874892 0.063590878 0.1139518 -390.29102 0 1962000 -390.29102 -390.29102 0.0084450723 0.0081115155 0.0050110692 0.012212632 -390.29102 0 1962100 -390.29102 -390.29102 -2.5733051e-06 -0.00043474293 -0.0082955056 0.0087225286 -390.29102 0 1962148 -390.29102 -390.29102 5.4907278e-05 -0.00034743775 0.00013868409 0.00037347549 -390.29102 0 Loop time of 0.800758 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290500446 -390.291021136 -390.291021136 Force two-norm initial, final = 0.220334 9.54054e-07 Force max component initial, final = 0.192262 4.51251e-07 Final line search alpha, max atom move = 1 4.51251e-07 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65631 | 0.65631 | 0.65631 | 0.0 | 81.96 Neigh | 0.027238 | 0.027238 | 0.027238 | 0.0 | 3.40 Comm | 0.028197 | 0.028197 | 0.028197 | 0.0 | 3.52 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.15 Other | | 0.08761 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962148 -390.30428 -390.30428 -103.59052 -62.849627 -39.755581 -208.16634 -390.30428 0 1962200 -390.30514 -390.30514 -62.102405 -59.568628 -79.722172 -47.016414 -390.30514 0 1962300 -390.30521 -390.30521 -3.9705771 -9.9414428 -1.3158187 -0.65446978 -390.30521 0 1962400 -390.30522 -390.30522 -8.0035887 -16.275745 -5.1200655 -2.614956 -390.30522 0 1962500 -390.30522 -390.30522 0.031616173 0.2251108 -0.046359839 -0.083902446 -390.30522 0 1962600 -390.30522 -390.30522 0.037129669 0.012031347 0.022476871 0.076880788 -390.30522 0 1962700 -390.30522 -390.30522 -0.18584676 -0.28393401 0.10632122 -0.37992748 -390.30522 0 1962800 -390.30522 -390.30522 0.71080416 0.8032242 0.76136743 0.56782085 -390.30522 0 1962900 -390.30522 -390.30522 0.037836235 -0.027284822 0.23242531 -0.091631783 -390.30522 0 1963000 -390.30522 -390.30522 -0.016188602 -0.013270229 -0.016137428 -0.01915815 -390.30522 0 1963100 -390.30522 -390.30522 -0.0003118583 -0.00037940728 -0.00030442222 -0.00025174541 -390.30522 0 1963200 -390.30522 -390.30522 -0.00089705109 -0.00098646213 -0.00035527246 -0.0013494187 -390.30522 0 1963300 -390.30522 -390.30522 3.1584761e-05 2.2448564e-05 5.882083e-05 1.3484889e-05 -390.30522 0 1963400 -390.30522 -390.30522 -1.0543356e-08 -1.2706867e-08 2.5779728e-09 -2.1501175e-08 -390.30522 0 1963411 -390.30522 -390.30522 -3.2822466e-09 -1.5951092e-09 -4.8338497e-09 -3.4177808e-09 -390.30522 0 Loop time of 0.875366 on 1 procs for 1263 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304281279 -390.30522384 -390.30522384 Force two-norm initial, final = 0.282368 3.72733e-11 Force max component initial, final = 0.251476 9.64137e-12 Final line search alpha, max atom move = 1 9.64137e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71341 | 0.71341 | 0.71341 | 0.0 | 81.50 Neigh | 0.035862 | 0.035862 | 0.035862 | 0.0 | 4.10 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 3.51 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.03 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.14 Other | | 0.09385 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963411 -390.32047 -390.32047 -100.46677 -37.372615 -36.534533 -227.49317 -390.32047 0 1963500 -390.32161 -390.32161 15.845124 44.226575 -1.9555859 5.2643823 -390.32161 0 1963600 -390.32163 -390.32163 7.378941 6.1619165 8.8772457 7.0976609 -390.32163 0 1963700 -390.32164 -390.32164 1.3371506 1.0327087 1.6619437 1.3167994 -390.32164 0 1963800 -390.32164 -390.32164 0.12905541 0.10616014 0.13268247 0.14832363 -390.32164 0 1963900 -390.32164 -390.32164 0.026187728 0.0083515259 0.016798497 0.053413162 -390.32164 0 1964000 -390.32164 -390.32164 -0.053836426 -0.082550742 -0.081727727 0.0027691913 -390.32164 0 1964100 -390.32164 -390.32164 -0.0022486948 -0.011169165 -0.00190345 0.0063265309 -390.32164 0 1964127 -390.32164 -390.32164 -0.00029620681 0.0010007546 -0.0015555469 -0.00033382816 -390.32164 0 Loop time of 0.519432 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320468338 -390.321640496 -390.321640496 Force two-norm initial, final = 0.300664 6.80371e-06 Force max component initial, final = 0.274763 1.87836e-06 Final line search alpha, max atom move = 1 1.87836e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41575 | 0.41575 | 0.41575 | 0.0 | 80.04 Neigh | 0.028746 | 0.028746 | 0.028746 | 0.0 | 5.53 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 3.55 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.16 Other | | 0.05552 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964127 -390.33818 -390.33818 -98.84359 -20.110026 -33.750504 -242.67024 -390.33818 0 1964200 -390.33968 -390.33968 -37.157213 -84.331794 -11.173805 -15.966041 -390.33968 0 1964300 -390.33972 -390.33972 1.4792488 4.7049194 -1.859331 1.5921579 -390.33972 0 1964400 -390.33972 -390.33972 -0.093061462 -0.15820914 -0.035035542 -0.08593971 -390.33972 0 1964500 -390.33972 -390.33972 -0.097776531 -0.11942857 -0.21950896 0.045607939 -390.33972 0 1964600 -390.33972 -390.33972 -0.0041201821 0.15510369 -0.007418401 -0.16004583 -390.33972 0 1964700 -390.33972 -390.33972 -0.0036069044 -0.014940099 -0.0032237348 0.0073431208 -390.33972 0 1964717 -390.33972 -390.33972 0.0034574169 0.015331083 -0.010696188 0.005737356 -390.33972 0 Loop time of 0.450621 on 1 procs for 590 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338176077 -390.339723781 -390.339723781 Force two-norm initial, final = 0.318781 2.42455e-05 Force max component initial, final = 0.293039 1.85084e-05 Final line search alpha, max atom move = 1 1.85084e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35787 | 0.35787 | 0.35787 | 0.0 | 79.42 Neigh | 0.026383 | 0.026383 | 0.026383 | 0.0 | 5.85 Comm | 0.016233 | 0.016233 | 0.016233 | 0.0 | 3.60 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.14 Other | | 0.04938 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964717 -390.35723 -390.35723 -120.30094 -42.274904 -44.089259 -274.53867 -390.35723 0 1964800 -390.35921 -390.35921 21.319605 -4.8727891 36.938898 31.892708 -390.35921 0 1964900 -390.35927 -390.35927 -3.1866439 -3.8630743 -3.0975678 -2.5992897 -390.35927 0 1965000 -390.35928 -390.35928 -0.65396113 -0.72563799 -0.690974 -0.54527139 -390.35928 0 1965100 -390.35928 -390.35928 0.42072577 0.68510857 0.27914488 0.29792388 -390.35928 0 1965200 -390.35929 -390.35929 -0.0037076504 -0.002429786 0.16442738 -0.17312054 -390.35929 0 1965300 -390.35929 -390.35929 0.043307395 0.048011536 0.03302876 0.04888189 -390.35929 0 1965400 -390.35929 -390.35929 -0.034033808 -0.02971981 -0.055876873 -0.016504741 -390.35929 0 1965500 -390.35929 -390.35929 0.010626085 0.0037332312 0.018038249 0.010106775 -390.35929 0 1965600 -390.35929 -390.35929 -0.0011082748 0.0028527731 -4.6330796e-05 -0.0061312667 -390.35929 0 1965700 -390.35929 -390.35929 -0.00087810864 -0.00041241312 -0.0023049283 8.3015506e-05 -390.35929 0 1965800 -390.35929 -390.35929 0.0029127431 0.0032270405 -0.0058096574 0.011320846 -390.35929 0 1965900 -390.35929 -390.35929 0.0011417631 0.0016880609 -0.00064969738 0.0023869258 -390.35929 0 1966000 -390.35929 -390.35929 0.00037167232 0.001379166 -0.00012223065 -0.00014191839 -390.35929 0 1966100 -390.35929 -390.35929 0.00036612545 0.00027908527 0.00068782288 0.0001314682 -390.35929 0 1966200 -390.35929 -390.35929 -0.00013952483 -0.00013596189 -0.0001776219 -0.00010499069 -390.35929 0 1966291 -390.35929 -390.35929 -3.8991497e-08 5.8800536e-07 1.039679e-07 -8.0894774e-07 -390.35929 0 Loop time of 1.11096 on 1 procs for 1574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357233087 -390.359285183 -390.359285183 Force two-norm initial, final = 0.363895 1.27603e-09 Force max component initial, final = 0.331452 9.76701e-10 Final line search alpha, max atom move = 1 9.76701e-10 Iterations, force evaluations = 1574 3148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91072 | 0.91072 | 0.91072 | 0.0 | 81.98 Neigh | 0.037668 | 0.037668 | 0.037668 | 0.0 | 3.39 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 3.48 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.03 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.14 Other | | 0.1221 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966291 -390.38033 -390.38033 -247.16408 -151.42366 -68.415655 -521.65294 -390.38033 0 1966300 -390.38314 -390.38314 -39.544478 -126.13855 -65.115306 72.620425 -390.38314 0 1966400 -390.3849 -390.3849 -17.262517 -14.156571 -13.532858 -24.098122 -390.3849 0 1966500 -390.38499 -390.38499 22.048085 20.071436 22.540292 23.532528 -390.38499 0 1966600 -390.385 -390.385 1.90457 3.6520136 1.5069041 0.55479237 -390.385 0 1966700 -390.385 -390.385 0.65719338 -1.6411776 1.8641159 1.7486418 -390.385 0 1966800 -390.38501 -390.38501 -0.12483054 -0.16346562 -0.11708609 -0.0939399 -390.38501 0 1966900 -390.38501 -390.38501 -0.36812345 -0.51490619 -0.12410458 -0.46535956 -390.38501 0 1967000 -390.38501 -390.38501 0.10367401 0.077255592 0.22449799 0.0092684538 -390.38501 0 1967100 -390.38501 -390.38501 -0.14341479 -0.52478576 0.029067467 0.065473917 -390.38501 0 1967200 -390.38501 -390.38501 -0.029433302 -0.095330689 -0.033940999 0.040971784 -390.38501 0 1967300 -390.38501 -390.38501 0.0012873648 0.0034047748 0.00042304088 3.4278785e-05 -390.38501 0 1967400 -390.38501 -390.38501 -5.0711938e-07 5.3261242e-06 -1.3223488e-05 6.3760061e-06 -390.38501 0 1967500 -390.38501 -390.38501 2.4859679e-07 2.8436116e-07 2.5586698e-07 2.0556222e-07 -390.38501 0 1967600 -390.38501 -390.38501 4.2575821e-08 4.6945445e-08 2.232221e-08 5.8459807e-08 -390.38501 0 1967608 -390.38501 -390.38501 -2.7339534e-09 3.2281672e-09 -5.0200266e-09 -6.4100006e-09 -390.38501 0 Loop time of 0.988926 on 1 procs for 1317 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380327724 -390.385005415 -390.385005415 Force two-norm initial, final = 0.680217 1.54278e-11 Force max component initial, final = 0.629614 7.73809e-12 Final line search alpha, max atom move = 1 7.73809e-12 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78061 | 0.78061 | 0.78061 | 0.0 | 78.93 Neigh | 0.063053 | 0.063053 | 0.063053 | 0.0 | 6.38 Comm | 0.03593 | 0.03593 | 0.03593 | 0.0 | 3.63 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.03 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.14 Other | | 0.1077 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967608 -390.41493 -390.41493 -311.31309 -146.54645 -113.55303 -673.8398 -390.41493 0 1967700 -390.42097 -390.42097 -4.1862746 -3.532032 -9.8068933 0.7801015 -390.42097 0 1967800 -390.42111 -390.42111 -0.86176409 -1.356112 0.070759188 -1.2999395 -390.42111 0 1967900 -390.42111 -390.42111 0.60133748 -1.1046885 1.4665672 1.4421338 -390.42111 0 1968000 -390.42111 -390.42111 0.054385897 0.1088293 0.027413648 0.026914747 -390.42111 0 1968100 -390.42111 -390.42111 0.14678848 0.33411236 -0.078389991 0.18464307 -390.42111 0 1968200 -390.42111 -390.42111 0.053835107 0.083486979 0.050223953 0.027794387 -390.42111 0 1968300 -390.42111 -390.42111 -0.034856672 -0.024584444 -0.034247615 -0.045737957 -390.42111 0 1968400 -390.42111 -390.42111 0.001463031 0.00056155947 0.0015848318 0.0022427017 -390.42111 0 1968500 -390.42111 -390.42111 0.00024225291 8.904201e-05 0.00011105132 0.0005266654 -390.42111 0 1968600 -390.42111 -390.42111 8.2892488e-05 7.1343024e-05 0.00014256843 3.4766005e-05 -390.42111 0 1968700 -390.42111 -390.42111 -3.3516389e-06 -2.7452645e-05 3.7137176e-05 -1.9739448e-05 -390.42111 0 1968775 -390.42111 -390.42111 4.4316403e-05 4.6160824e-05 3.7803389e-05 4.8984995e-05 -390.42111 0 Loop time of 0.836074 on 1 procs for 1167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414931379 -390.421109042 -390.421109042 Force two-norm initial, final = 0.864967 9.32003e-08 Force max component initial, final = 0.812834 5.91071e-08 Final line search alpha, max atom move = 1 5.91071e-08 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66753 | 0.66753 | 0.66753 | 0.0 | 79.84 Neigh | 0.046558 | 0.046558 | 0.046558 | 0.0 | 5.57 Comm | 0.030386 | 0.030386 | 0.030386 | 0.0 | 3.63 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.14 Other | | 0.09018 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968775 -390.45704 -390.45704 -303.09247 -127.06332 -100.33628 -681.87781 -390.45704 0 1968800 -390.46261 -390.46261 -11.553888 -33.746293 -17.389084 16.473713 -390.46261 0 1968900 -390.46329 -390.46329 10.222712 25.747709 -20.134582 25.055008 -390.46329 0 1969000 -390.46333 -390.46333 -0.22259683 -0.10279904 -0.49016856 -0.074822892 -390.46333 0 1969100 -390.46333 -390.46333 0.13796929 0.13886469 0.13425758 0.14078562 -390.46333 0 1969200 -390.46333 -390.46333 -0.055623045 -0.030325083 -0.058296688 -0.078247363 -390.46333 0 1969300 -390.46333 -390.46333 0.011369568 0.03045545 -0.021718479 0.025371735 -390.46333 0 1969400 -390.46333 -390.46333 0.0051161249 8.0415752e-05 0.010817883 0.0044500762 -390.46333 0 1969500 -390.46333 -390.46333 0.0008674565 0.00042086131 -3.7324642e-05 0.0022188328 -390.46333 0 1969600 -390.46333 -390.46333 8.6892755e-07 -1.494203e-05 9.9984577e-06 7.550355e-06 -390.46333 0 1969700 -390.46333 -390.46333 -1.6803332e-08 -1.6584218e-07 1.9457385e-09 1.1348645e-07 -390.46333 0 1969779 -390.46333 -390.46333 -1.2492707e-08 6.8175605e-10 -6.3240963e-09 -3.1835781e-08 -390.46333 0 Loop time of 0.720878 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457043706 -390.4633296 -390.4633296 Force two-norm initial, final = 0.867737 3.9727e-11 Force max component initial, final = 0.822099 3.83964e-11 Final line search alpha, max atom move = 1 3.83964e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57209 | 0.57209 | 0.57209 | 0.0 | 79.36 Neigh | 0.044529 | 0.044529 | 0.044529 | 0.0 | 6.18 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 3.62 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.14 Other | | 0.07694 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969779 -390.50092 -390.50092 -280.29979 -122.01701 -88.60448 -630.2779 -390.50092 0 1969800 -390.5056 -390.5056 -52.957689 -94.944437 -24.171255 -39.757375 -390.5056 0 1969900 -390.5064 -390.5064 2.9660094 3.8384935 5.7411267 -0.68159184 -390.5064 0 1970000 -390.50642 -390.50642 4.4988365 4.3920917 4.7275815 4.3768363 -390.50642 0 1970100 -390.50642 -390.50642 -0.054478613 0.095193005 -0.139252 -0.11937684 -390.50642 0 1970200 -390.50642 -390.50642 0.26014221 0.41693493 0.47262382 -0.10913211 -390.50642 0 1970300 -390.50642 -390.50642 -0.000543003 0.0072512494 -0.0085226487 -0.00035760978 -390.50642 0 1970400 -390.50642 -390.50642 -0.048619759 -0.054125134 -0.05606329 -0.035670852 -390.50642 0 1970500 -390.50642 -390.50642 -0.031344942 -0.037955076 -0.023912489 -0.032167261 -390.50642 0 1970600 -390.50642 -390.50642 0.0020404239 0.003981836 0.00051479852 0.001624637 -390.50642 0 1970636 -390.50642 -390.50642 0.0004520102 -0.00044595285 0.0016255879 0.00017639558 -390.50642 0 Loop time of 0.662105 on 1 procs for 857 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500916742 -390.506422629 -390.506422629 Force two-norm initial, final = 0.804016 3.10291e-06 Force max component initial, final = 0.759492 1.95778e-06 Final line search alpha, max atom move = 1 1.95778e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51486 | 0.51486 | 0.51486 | 0.0 | 77.76 Neigh | 0.051106 | 0.051106 | 0.051106 | 0.0 | 7.72 Comm | 0.024687 | 0.024687 | 0.024687 | 0.0 | 3.73 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.13 Other | | 0.07039 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970636 -390.54237 -390.54237 -270.38245 -159.18826 -103.05447 -548.90461 -390.54237 0 1970700 -390.54632 -390.54632 5.5201163 5.2940704 6.7648743 4.501404 -390.54632 0 1970800 -390.54652 -390.54652 9.6635126 2.5721452 9.2563556 17.162037 -390.54652 0 1970900 -390.54653 -390.54653 -1.628671 -1.3753492 -1.7084348 -1.802229 -390.54653 0 1971000 -390.54653 -390.54653 1.1701566 2.1076038 1.355915 0.046951193 -390.54653 0 1971100 -390.54653 -390.54653 -0.034202687 -0.059585527 -0.021159027 -0.021863505 -390.54653 0 1971200 -390.54653 -390.54653 0.02723236 0.017448421 0.01469627 0.049552388 -390.54653 0 1971300 -390.54653 -390.54653 -0.00057980643 -0.0015521176 0.00057589398 -0.00076319568 -390.54653 0 1971400 -390.54653 -390.54653 -0.00034172131 -0.00021793161 -0.00036119932 -0.00044603301 -390.54653 0 1971500 -390.54653 -390.54653 -6.8901181e-06 -1.4167036e-05 -1.6708915e-06 -4.8324264e-06 -390.54653 0 1971600 -390.54653 -390.54653 -2.0497299e-06 -6.2634523e-07 -2.8210471e-06 -2.7017973e-06 -390.54653 0 1971700 -390.54653 -390.54653 1.3833084e-06 1.3892095e-06 1.4943627e-06 1.266353e-06 -390.54653 0 1971800 -390.54653 -390.54653 -5.8220687e-08 -9.2426075e-08 -6.1220111e-08 -2.1015875e-08 -390.54653 0 1971842 -390.54653 -390.54653 5.5852641e-09 2.8432824e-09 5.7267197e-09 8.1857903e-09 -390.54653 0 Loop time of 0.887615 on 1 procs for 1206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.542371691 -390.546528006 -390.546528006 Force two-norm initial, final = 0.720349 1.47874e-11 Force max component initial, final = 0.661116 9.86123e-12 Final line search alpha, max atom move = 1 9.86123e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71093 | 0.71093 | 0.71093 | 0.0 | 80.09 Neigh | 0.045934 | 0.045934 | 0.045934 | 0.0 | 5.18 Comm | 0.031887 | 0.031887 | 0.031887 | 0.0 | 3.59 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.14 Other | | 0.0974 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971842 -390.57446 -390.57446 -193.82899 -130.28098 -65.651479 -385.55451 -390.57446 0 1971900 -390.57644 -390.57644 2.8230362 7.8625056 -2.8666966 3.4732997 -390.57644 0 1972000 -390.57657 -390.57657 -1.9495777 -3.5033861 2.4153698 -4.7607166 -390.57657 0 1972100 -390.57658 -390.57658 2.8805214 2.6834875 2.9473387 3.0107381 -390.57658 0 1972200 -390.57658 -390.57658 -0.44008959 -1.3988619 0.12385795 -0.045264885 -390.57658 0 1972300 -390.57658 -390.57658 0.01746983 0.06998503 -0.038083691 0.020508152 -390.57658 0 1972400 -390.57658 -390.57658 -0.19022795 -0.22711598 -0.23265552 -0.11091233 -390.57658 0 1972500 -390.57658 -390.57658 -0.090611814 -0.084943797 -0.021155611 -0.16573603 -390.57658 0 1972600 -390.57658 -390.57658 -0.0024615186 -0.0023658548 -0.0023213511 -0.0026973499 -390.57658 0 1972700 -390.57658 -390.57658 -0.00016715534 -7.6582839e-05 -0.00047117215 4.6288954e-05 -390.57658 0 1972800 -390.57658 -390.57658 -0.00010345911 -2.1187421e-05 -0.00037962741 9.04375e-05 -390.57658 0 1972878 -390.57658 -390.57658 -9.6862905e-05 -3.5316618e-05 -0.00023665728 -1.861482e-05 -390.57658 0 Loop time of 0.751566 on 1 procs for 1036 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.574458428 -390.576578504 -390.576578504 Force two-norm initial, final = 0.511027 8.74413e-07 Force max component initial, final = 0.464194 2.84828e-07 Final line search alpha, max atom move = 1 2.84828e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5903 | 0.5903 | 0.5903 | 0.0 | 78.54 Neigh | 0.053464 | 0.053464 | 0.053464 | 0.0 | 7.11 Comm | 0.027484 | 0.027484 | 0.027484 | 0.0 | 3.66 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.14 Other | | 0.07909 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 144 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972878 -390.5905 -390.5905 -100.71542 -99.865199 -21.694744 -180.58631 -390.5905 0 1972900 -390.59086 -390.59086 40.126064 44.013368 41.083032 35.281794 -390.59086 0 1973000 -390.59093 -390.59093 2.8534135 7.0834393 -11.07378 12.550582 -390.59093 0 1973100 -390.59094 -390.59094 0.1823433 -0.45448058 0.29006333 0.71144713 -390.59094 0 1973200 -390.59094 -390.59094 0.22404627 0.2199255 0.028883139 0.42333019 -390.59094 0 1973300 -390.59094 -390.59094 0.088089492 0.065922484 0.0030153287 0.19533066 -390.59094 0 1973347 -390.59094 -390.59094 -0.069648743 -0.1026142 -0.10198816 -0.0043438683 -390.59094 0 Loop time of 0.365223 on 1 procs for 469 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.590498341 -390.590938963 -390.590938963 Force two-norm initial, final = 0.255874 0.000190048 Force max component initial, final = 0.21736 0.000123496 Final line search alpha, max atom move = 1 0.000123496 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27851 | 0.27851 | 0.27851 | 0.0 | 76.26 Neigh | 0.033135 | 0.033135 | 0.033135 | 0.0 | 9.07 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 3.79 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.14 Other | | 0.03912 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973347 -390.5884 -390.5884 -12.959488 -71.731598 12.128059 20.725074 -390.5884 0 1973400 -390.58842 -390.58842 -0.82007996 -0.81443169 -1.3061447 -0.33966354 -390.58842 0 1973500 -390.58842 -390.58842 0.21097763 0.38509372 -0.088143365 0.33598253 -390.58842 0 1973600 -390.58842 -390.58842 -0.094478891 -0.094918322 -0.027238141 -0.16128021 -390.58842 0 1973700 -390.58842 -390.58842 -0.0027738158 0.00093534567 -0.0036076826 -0.0056491105 -390.58842 0 1973800 -390.58842 -390.58842 0.00023440973 0.00035592022 -0.00019602133 0.00054333031 -390.58842 0 1973885 -390.58842 -390.58842 -0.00022086436 -0.00021734534 -0.00027978221 -0.00016546553 -390.58842 0 Loop time of 0.37452 on 1 procs for 538 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.588404287 -390.58842234 -390.58842234 Force two-norm initial, final = 0.0917747 5.91259e-07 Force max component initial, final = 0.0863244 3.3668e-07 Final line search alpha, max atom move = 1 3.3668e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31563 | 0.31563 | 0.31563 | 0.0 | 84.28 Neigh | 0.0020137 | 0.0020137 | 0.0020137 | 0.0 | 0.54 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 3.45 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.14 Other | | 0.04333 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973885 -390.57141 -390.57141 67.334181 -36.346584 38.791704 199.55742 -390.57141 0 1973900 -390.57185 -390.57185 11.509309 19.09644 -7.9660707 23.397556 -390.57185 0 1974000 -390.57197 -390.57197 -1.2770567 -1.6404739 -1.4433452 -0.7473508 -390.57197 0 1974100 -390.57198 -390.57198 0.023679523 1.1801478 -0.30316859 -0.80594063 -390.57198 0 1974200 -390.57198 -390.57198 -0.33910669 -0.37205598 -0.34129774 -0.30396636 -390.57198 0 1974300 -390.57198 -390.57198 0.19232118 0.45693815 0.20748585 -0.087460468 -390.57198 0 1974400 -390.57198 -390.57198 -0.050742097 -0.30230388 -0.049630513 0.1997081 -390.57198 0 1974500 -390.57198 -390.57198 0.049707495 0.059949184 0.052218249 0.036955052 -390.57198 0 1974517 -390.57198 -390.57198 -0.020790224 -0.030156335 -0.0027702842 -0.029444053 -390.57198 0 Loop time of 0.492808 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.571410624 -390.571980835 -390.571980835 Force two-norm initial, final = 0.258444 5.18488e-05 Force max component initial, final = 0.240153 3.63003e-05 Final line search alpha, max atom move = 1 3.63003e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37259 | 0.37259 | 0.37259 | 0.0 | 75.61 Neigh | 0.048135 | 0.048135 | 0.048135 | 0.0 | 9.77 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 3.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.14 Other | | 0.05258 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974517 -390.54558 -390.54558 123.62071 5.3047898 54.010646 311.54669 -390.54558 0 1974600 -390.5467 -390.5467 -1.0573362 -0.3360651 -3.5720518 0.73610827 -390.5467 0 1974700 -390.54672 -390.54672 0.27437633 0.49291878 0.043742511 0.28646769 -390.54672 0 1974800 -390.54672 -390.54672 1.1560131 1.051131 1.1116398 1.3052684 -390.54672 0 1974900 -390.54672 -390.54672 0.058544818 0.26020601 -0.17892647 0.094354922 -390.54672 0 1975000 -390.54672 -390.54672 -0.0041894004 0.01876326 -0.019065864 -0.012265597 -390.54672 0 1975100 -390.54672 -390.54672 -0.0017053182 0.0083361185 -0.0035409879 -0.0099110851 -390.54672 0 1975200 -390.54672 -390.54672 0.0010868832 0.00026978298 0.00051023036 0.0024806362 -390.54672 0 1975300 -390.54672 -390.54672 -3.6670046e-06 7.6909715e-06 3.4185594e-05 -5.2877579e-05 -390.54672 0 1975400 -390.54672 -390.54672 7.6114894e-06 9.2563312e-06 -1.0428197e-05 2.4006334e-05 -390.54672 0 1975476 -390.54672 -390.54672 -2.1836717e-05 -1.9172778e-05 -0.00022136793 0.00017503056 -390.54672 0 Loop time of 0.669882 on 1 procs for 959 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545581117 -390.546717189 -390.546717189 Force two-norm initial, final = 0.395011 3.48627e-07 Force max component initial, final = 0.37497 2.66495e-07 Final line search alpha, max atom move = 1 2.66495e-07 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53328 | 0.53328 | 0.53328 | 0.0 | 79.61 Neigh | 0.039101 | 0.039101 | 0.039101 | 0.0 | 5.84 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 3.63 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.15 Other | | 0.07192 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975476 -390.51649 -390.51649 166.54498 54.078594 59.24139 386.31495 -390.51649 0 1975500 -390.51805 -390.51805 24.898528 17.027284 47.414186 10.254114 -390.51805 0 1975600 -390.51824 -390.51824 -12.503622 -20.760223 -10.089585 -6.6610592 -390.51824 0 1975700 -390.51825 -390.51825 -0.27552355 0.18397755 -0.40298831 -0.60755989 -390.51825 0 1975800 -390.51825 -390.51825 0.40061825 0.31065392 0.43005503 0.4611458 -390.51825 0 1975900 -390.51825 -390.51825 0.12501654 -0.032657515 0.29078354 0.11692359 -390.51825 0 1976000 -390.51825 -390.51825 0.0081384705 0.026599889 0.020033639 -0.022218117 -390.51825 0 1976100 -390.51825 -390.51825 0.00036413156 0.0013799342 -0.0012576141 0.00097007462 -390.51825 0 1976200 -390.51825 -390.51825 1.9931778e-06 -0.00010460653 5.1013348e-05 5.9572719e-05 -390.51825 0 1976300 -390.51825 -390.51825 -4.2842912e-08 5.5515989e-07 -2.1733723e-07 -4.6635139e-07 -390.51825 0 1976400 -390.51825 -390.51825 8.8722418e-09 1.8840992e-08 -4.7919591e-09 1.2567692e-08 -390.51825 0 1976429 -390.51825 -390.51825 -3.5167247e-08 -6.2381723e-08 -3.2536269e-08 -1.058375e-08 -390.51825 0 Loop time of 0.702389 on 1 procs for 953 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516489274 -390.518248835 -390.518248835 Force two-norm initial, final = 0.491908 8.61751e-11 Force max component initial, final = 0.465042 7.51138e-11 Final line search alpha, max atom move = 1 7.51138e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56139 | 0.56139 | 0.56139 | 0.0 | 79.93 Neigh | 0.038536 | 0.038536 | 0.038536 | 0.0 | 5.49 Comm | 0.025057 | 0.025057 | 0.025057 | 0.0 | 3.57 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.14 Other | | 0.07619 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976429 -390.54501 -390.54501 -153.35944 -37.389936 -71.441615 -351.24678 -390.54501 0 1976500 -390.54657 -390.54657 3.2912819 1.7243303 3.0000515 5.1494638 -390.54657 0 1976600 -390.54662 -390.54662 -0.60653254 -4.1239226 -5.2675393 7.5718643 -390.54662 0 1976700 -390.54662 -390.54662 1.2743292 1.6485984 1.517641 0.65674815 -390.54662 0 1976800 -390.54662 -390.54662 -0.079315059 -0.068764011 -0.085932575 -0.083248593 -390.54662 0 1976900 -390.54662 -390.54662 -0.0014063703 0.013137839 -0.028781251 0.011424301 -390.54662 0 1977000 -390.54662 -390.54662 0.19120179 0.33565289 0.13294155 0.10501095 -390.54662 0 1977100 -390.54662 -390.54662 0.04517685 0.068016082 0.023095248 0.044419219 -390.54662 0 1977200 -390.54662 -390.54662 0.0003064918 0.00025442809 -6.1384141e-05 0.00072643145 -390.54662 0 1977300 -390.54662 -390.54662 6.7716098e-05 6.5756622e-05 0.00010753573 2.9855943e-05 -390.54662 0 1977400 -390.54662 -390.54662 3.1118033e-07 2.0907035e-06 -1.204637e-06 4.7474475e-08 -390.54662 0 1977439 -390.54662 -390.54662 -9.2088098e-08 -1.5840315e-07 1.1088987e-07 -2.2875101e-07 -390.54662 0 Loop time of 0.734112 on 1 procs for 1010 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545005784 -390.546620495 -390.546620495 Force two-norm initial, final = 0.448831 3.88124e-10 Force max component initial, final = 0.42291 2.75477e-10 Final line search alpha, max atom move = 1 2.75477e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59346 | 0.59346 | 0.59346 | 0.0 | 80.84 Neigh | 0.031907 | 0.031907 | 0.031907 | 0.0 | 4.35 Comm | 0.025913 | 0.025913 | 0.025913 | 0.0 | 3.53 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.15 Other | | 0.08154 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977439 -390.51726 -390.51726 186.6833 100.63453 70.798266 388.6171 -390.51726 0 1977500 -390.51899 -390.51899 -26.053246 -27.209453 -25.382154 -25.56813 -390.51899 0 1977600 -390.51904 -390.51904 1.7492227 1.7914367 1.0849453 2.3712862 -390.51904 0 1977700 -390.51905 -390.51905 0.30174806 -0.22839152 0.65590184 0.47773385 -390.51905 0 1977800 -390.51905 -390.51905 -0.096237421 0.11507279 -0.32534756 -0.078437488 -390.51905 0 1977900 -390.51905 -390.51905 0.0083744208 -0.055649302 0.11925146 -0.038478899 -390.51905 0 1978000 -390.51905 -390.51905 0.051256129 0.018846879 -0.0097033292 0.14462484 -390.51905 0 1978100 -390.51905 -390.51905 0.10114907 0.10183484 0.15816574 0.04344664 -390.51905 0 1978200 -390.51905 -390.51905 -0.0032864754 0.0014568528 -0.0030879018 -0.0082283772 -390.51905 0 1978243 -390.51905 -390.51905 0.0050789313 0.0088134029 0.0035923443 0.0028310465 -390.51905 0 Loop time of 0.559006 on 1 procs for 804 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517261104 -390.51904912 -390.51904912 Force two-norm initial, final = 0.506437 1.25016e-05 Force max component initial, final = 0.467812 1.06117e-05 Final line search alpha, max atom move = 1 1.06117e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43768 | 0.43768 | 0.43768 | 0.0 | 78.30 Neigh | 0.041645 | 0.041645 | 0.041645 | 0.0 | 7.45 Comm | 0.020631 | 0.020631 | 0.020631 | 0.0 | 3.69 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.14 Other | | 0.0581 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978243 -390.49352 -390.49352 207.89192 168.22393 69.177609 386.27424 -390.49352 0 1978300 -390.49517 -390.49517 -2.5775842 -1.3535887 -7.4492818 1.0701177 -390.49517 0 1978400 -390.49524 -390.49524 5.9456487 4.2551079 6.3956641 7.1861742 -390.49524 0 1978500 -390.49525 -390.49525 -6.0533879 -5.1100618 -7.7459534 -5.3041485 -390.49525 0 1978600 -390.49525 -390.49525 0.15140021 0.61208791 -0.38638833 0.22850107 -390.49525 0 1978626 -390.49525 -390.49525 0.049640876 0.050224285 0.047318103 0.051380241 -390.49525 0 Loop time of 0.324416 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493517427 -390.495250321 -390.495250321 Force two-norm initial, final = 0.527493 0.000159364 Force max component initial, final = 0.465098 6.18625e-05 Final line search alpha, max atom move = 1 6.18625e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2321 | 0.2321 | 0.2321 | 0.0 | 71.54 Neigh | 0.047247 | 0.047247 | 0.047247 | 0.0 | 14.56 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 3.94 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.14 Other | | 0.03176 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14502 Ave neighs/atom = 125.017 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978626 -390.47666 -390.47666 224.78958 248.84671 64.41533 361.10669 -390.47666 0 1978700 -390.47819 -390.47819 -19.061496 -19.031845 -27.056029 -11.096614 -390.47819 0 1978800 -390.47825 -390.47825 2.0332341 3.6210198 2.3932373 0.085445058 -390.47825 0 1978900 -390.47825 -390.47825 0.021501304 -0.37931094 0.28756996 0.15624489 -390.47825 0 1979000 -390.47825 -390.47825 -3.3941186 -1.453927 -4.2991181 -4.4293107 -390.47825 0 1979100 -390.47825 -390.47825 -0.041948 -0.033662299 -0.036176509 -0.056005194 -390.47825 0 1979200 -390.47825 -390.47825 0.018331032 -0.04419957 -0.021795895 0.12098856 -390.47825 0 1979300 -390.47825 -390.47825 -0.11451726 0.025436732 -0.23174305 -0.13724546 -390.47825 0 1979400 -390.47825 -390.47825 0.0099310234 0.0070940457 0.012611395 0.01008763 -390.47825 0 1979492 -390.47825 -390.47825 0.00018549049 -0.00015690878 0.00040749074 0.00030588952 -390.47825 0 Loop time of 0.619561 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476656597 -390.478251511 -390.478251511 Force two-norm initial, final = 0.544501 6.86953e-07 Force max component initial, final = 0.434922 4.91066e-07 Final line search alpha, max atom move = 1 4.91066e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48015 | 0.48015 | 0.48015 | 0.0 | 77.50 Neigh | 0.051584 | 0.051584 | 0.051584 | 0.0 | 8.33 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 3.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.14 Other | | 0.06362 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979492 -390.46607 -390.46607 148.78152 138.55292 34.431148 273.36049 -390.46607 0 1979500 -390.46658 -390.46658 -6.6502888 7.3726732 -39.510641 12.187101 -390.46658 0 1979600 -390.46694 -390.46694 8.8452594 3.5933969 18.208671 4.7337107 -390.46694 0 1979700 -390.46696 -390.46696 -3.3765205 -3.462809 -3.347634 -3.3191185 -390.46696 0 1979800 -390.46697 -390.46697 0.041825943 0.032695043 0.084831757 0.0079510297 -390.46697 0 1979900 -390.46697 -390.46697 -0.97342209 1.5301865 -0.52286367 -3.9275891 -390.46697 0 1979949 -390.46697 -390.46697 0.0066982661 0.010059124 -0.0036480027 0.013683677 -390.46697 0 Loop time of 0.359628 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466070981 -390.466965722 -390.466965722 Force two-norm initial, final = 0.378666 2.99367e-05 Force max component initial, final = 0.329344 1.64859e-05 Final line search alpha, max atom move = 1 1.64859e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26435 | 0.26435 | 0.26435 | 0.0 | 73.51 Neigh | 0.045292 | 0.045292 | 0.045292 | 0.0 | 12.59 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 3.85 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.12 Other | | 0.03561 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979949 -390.45938 -390.45938 100.52352 94.566457 17.120181 189.88393 -390.45938 0 1980000 -390.45972 -390.45972 17.629877 47.547246 -47.577837 52.920223 -390.45972 0 1980100 -390.45978 -390.45978 -4.3255798 -5.0850785 -3.5896199 -4.302041 -390.45978 0 1980200 -390.45979 -390.45979 0.50670971 0.23277376 1.1545822 0.13277321 -390.45979 0 1980300 -390.45979 -390.45979 -0.029993097 -0.003397209 -0.021861633 -0.064720448 -390.45979 0 1980400 -390.45979 -390.45979 0.31539019 0.53741958 0.41707851 -0.0083275234 -390.45979 0 1980500 -390.45979 -390.45979 0.0014259684 -0.024369346 0.015106217 0.013541035 -390.45979 0 1980600 -390.45979 -390.45979 -0.011283275 -0.0074219309 -0.017417015 -0.0090108788 -390.45979 0 1980700 -390.45979 -390.45979 0.0041352239 -0.0019802292 0.0058243486 0.0085615524 -390.45979 0 1980800 -390.45979 -390.45979 0.0005076764 0.0014684553 0.00023276483 -0.00017819094 -390.45979 0 1980840 -390.45979 -390.45979 0.00010645439 0.0001253019 0.00013070332 6.3357951e-05 -390.45979 0 Loop time of 0.64352 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459377975 -390.459793428 -390.459793428 Force two-norm initial, final = 0.259925 3.01843e-07 Force max component initial, final = 0.228831 1.57554e-07 Final line search alpha, max atom move = 1 1.57554e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50949 | 0.50949 | 0.50949 | 0.0 | 79.17 Neigh | 0.040362 | 0.040362 | 0.040362 | 0.0 | 6.27 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 3.63 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.15 Other | | 0.06921 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980840 -390.45308 -390.45308 38.813042 5.6504477 1.0998164 109.68886 -390.45308 0 1980900 -390.45318 -390.45318 2.3908717 2.1911353 1.5300928 3.4513869 -390.45318 0 1981000 -390.45319 -390.45319 2.8659825 0.87937116 7.1657618 0.55281457 -390.45319 0 1981100 -390.45319 -390.45319 -7.2219843 -7.0766568 -6.7100002 -7.8792959 -390.45319 0 1981200 -390.45319 -390.45319 -0.14973919 -0.096093761 -0.15588052 -0.19724328 -390.45319 0 1981300 -390.45319 -390.45319 1.2154392 1.6290691 0.6825414 1.3347072 -390.45319 0 1981400 -390.45319 -390.45319 -0.020618694 -0.019200349 -0.030312247 -0.012343488 -390.45319 0 1981500 -390.45319 -390.45319 0.015647177 -0.060986123 0.10818973 -0.00026207608 -390.45319 0 1981600 -390.45319 -390.45319 0.028453134 0.096029967 0.017899065 -0.028569631 -390.45319 0 1981642 -390.45319 -390.45319 -0.011845265 -0.019052178 0.002156618 -0.018640236 -390.45319 0 Loop time of 0.591509 on 1 procs for 802 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453083698 -390.453193841 -390.453193841 Force two-norm initial, final = 0.133337 3.5446e-05 Force max component initial, final = 0.132212 2.29674e-05 Final line search alpha, max atom move = 1 2.29674e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47279 | 0.47279 | 0.47279 | 0.0 | 79.93 Neigh | 0.032671 | 0.032671 | 0.032671 | 0.0 | 5.52 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 3.53 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.14 Other | | 0.06418 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981642 -390.4466 -390.4466 28.005405 11.933641 -2.3955112 74.478087 -390.4466 0 1981700 -390.44663 -390.44663 -6.5699876 -11.965471 2.5724277 -10.31692 -390.44663 0 1981800 -390.44664 -390.44664 2.6319079 4.6067574 -2.0767433 5.3657097 -390.44664 0 1981900 -390.44664 -390.44664 -0.044016732 0.13197384 -0.48119234 0.21716831 -390.44664 0 1982000 -390.44664 -390.44664 0.19136012 0.49617727 0.24495 -0.16704691 -390.44664 0 1982100 -390.44664 -390.44664 -0.0012423226 -0.0021546287 0.021189179 -0.022761518 -390.44664 0 1982200 -390.44664 -390.44664 0.0026134808 0.019555798 0.038239033 -0.049954388 -390.44664 0 1982299 -390.44664 -390.44664 -0.0010502389 0.0072293105 -0.0087491938 -0.0016308333 -390.44664 0 Loop time of 0.456546 on 1 procs for 657 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446603796 -390.44663961 -390.44663961 Force two-norm initial, final = 0.0916503 1.45465e-05 Force max component initial, final = 0.0897782 1.05474e-05 Final line search alpha, max atom move = 1 1.05474e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37821 | 0.37821 | 0.37821 | 0.0 | 82.84 Neigh | 0.011866 | 0.011866 | 0.011866 | 0.0 | 2.60 Comm | 0.015643 | 0.015643 | 0.015643 | 0.0 | 3.43 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.15 Other | | 0.05001 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982299 -390.44226 -390.44226 -48.877609 -145.58801 -13.267056 12.22224 -390.44226 0 1982300 -390.44227 -390.44227 50.336068 -9.5933768 80.061168 80.540413 -390.44227 0 1982400 -390.4424 -390.4424 0.51814842 0.11129436 0.98074 0.46241092 -390.4424 0 1982461 -390.4424 -390.4424 0.031613528 0.018708109 0.055210301 0.020922174 -390.4424 0 Loop time of 0.120908 on 1 procs for 162 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.442260503 -390.442402847 -390.442402847 Force two-norm initial, final = 0.180661 8.56304e-05 Force max component initial, final = 0.175504 6.65485e-05 Final line search alpha, max atom move = 1 6.65485e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098018 | 0.098018 | 0.098018 | 0.0 | 81.07 Neigh | 0.0053799 | 0.0053799 | 0.0053799 | 0.0 | 4.45 Comm | 0.0041788 | 0.0041788 | 0.0041788 | 0.0 | 3.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.15 Other | | 0.01313 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982461 -390.44237 -390.44237 -55.825362 -143.89614 -18.436713 -5.1432332 -390.44237 0 1982500 -390.44262 -390.44262 2.9560059 1.1612792 7.7619126 -0.055174177 -390.44262 0 1982600 -390.44262 -390.44262 0.61111433 2.310339 -2.7967273 2.3197313 -390.44262 0 1982700 -390.44262 -390.44262 0.22396197 -0.12120968 0.29985946 0.49323612 -390.44262 0 1982800 -390.44262 -390.44262 -0.063281833 0.071244781 -0.17304984 -0.088040445 -390.44262 0 1982900 -390.44262 -390.44262 0.0002743786 -0.012209043 -0.014802775 0.027834954 -390.44262 0 1983000 -390.44262 -390.44262 -0.00096483412 -0.00052606204 -0.0024958259 0.00012738558 -390.44262 0 1983100 -390.44262 -390.44262 -0.0020459538 -0.00083043084 -0.0030815711 -0.0022258595 -390.44262 0 1983200 -390.44262 -390.44262 0.00027405583 -0.0001586335 -0.0014768998 0.0024577008 -390.44262 0 1983300 -390.44262 -390.44262 0.00018792519 -0.00026000138 0.00037973494 0.000444042 -390.44262 0 1983393 -390.44262 -390.44262 -9.8883766e-05 -0.00015614948 -7.6129593e-05 -6.4372226e-05 -390.44262 0 Loop time of 0.661495 on 1 procs for 932 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44237075 -390.442621453 -390.442621453 Force two-norm initial, final = 0.182927 2.29103e-07 Force max component initial, final = 0.173453 1.88247e-07 Final line search alpha, max atom move = 1 1.88247e-07 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55277 | 0.55277 | 0.55277 | 0.0 | 83.56 Neigh | 0.012475 | 0.012475 | 0.012475 | 0.0 | 1.89 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 3.39 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.14 Other | | 0.07273 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983393 -390.44906 -390.44906 -80.520964 -194.08236 -26.106537 -21.373992 -390.44906 0 1983400 -390.44938 -390.44938 -320.65817 -270.20825 -443.42216 -248.3441 -390.44938 0 1983500 -390.44956 -390.44956 -0.61039991 -0.42959358 -1.1862241 -0.21538201 -390.44956 0 1983600 -390.44956 -390.44956 3.5697365 5.706735 0.90498431 4.0974903 -390.44956 0 1983700 -390.44956 -390.44956 -0.45998786 -0.20123993 -1.0024261 -0.17629755 -390.44956 0 1983800 -390.44956 -390.44956 0.42855167 0.56184013 0.44741916 0.27639573 -390.44956 0 1983900 -390.44956 -390.44956 -0.046629236 -0.063159438 -0.058596503 -0.018131768 -390.44956 0 1984000 -390.44956 -390.44956 -0.019468434 0.0056448456 -0.031937964 -0.032112184 -390.44956 0 1984048 -390.44956 -390.44956 -0.00057835394 -0.0094528415 0.0042127053 0.0035050744 -390.44956 0 Loop time of 0.472202 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449056885 -390.449564083 -390.449564083 Force two-norm initial, final = 0.247579 1.62446e-05 Force max component initial, final = 0.233923 1.13945e-05 Final line search alpha, max atom move = 1 1.13945e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38342 | 0.38342 | 0.38342 | 0.0 | 81.20 Neigh | 0.020877 | 0.020877 | 0.020877 | 0.0 | 4.42 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 3.50 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.15 Other | | 0.05055 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984048 -390.4615 -390.4615 -91.606982 -133.79162 -29.101827 -111.9275 -390.4615 0 1984100 -390.46222 -390.46222 -4.6571312 1.949331 -26.759648 10.838924 -390.46222 0 1984200 -390.46225 -390.46225 -2.3441212 -5.0623356 -5.665292 3.6952641 -390.46225 0 1984300 -390.46225 -390.46225 0.27386142 0.14618518 0.49535866 0.18004042 -390.46225 0 1984400 -390.46225 -390.46225 0.4765475 0.60490553 0.4416874 0.38304958 -390.46225 0 1984500 -390.46225 -390.46225 0.94466718 1.9817525 -0.61579998 1.468049 -390.46225 0 1984600 -390.46225 -390.46225 -0.030388285 -0.020001161 -0.030993254 -0.040170441 -390.46225 0 1984700 -390.46225 -390.46225 -0.042545372 -0.047780972 -0.062650018 -0.017205127 -390.46225 0 1984787 -390.46225 -390.46225 0.0045960053 0.032318002 -0.027261606 0.00873162 -390.46225 0 Loop time of 0.562062 on 1 procs for 739 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461503894 -390.462249245 -390.462249245 Force two-norm initial, final = 0.227077 5.30191e-05 Force max component initial, final = 0.161225 3.89429e-05 Final line search alpha, max atom move = 1 3.89429e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45225 | 0.45225 | 0.45225 | 0.0 | 80.46 Neigh | 0.028827 | 0.028827 | 0.028827 | 0.0 | 5.13 Comm | 0.019827 | 0.019827 | 0.019827 | 0.0 | 3.53 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.14 Other | | 0.06022 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984787 -390.47655 -390.47655 -81.837706 -77.802921 -31.659031 -136.05116 -390.47655 0 1984800 -390.47721 -390.47721 -13.826655 -7.5698301 -6.590619 -27.319515 -390.47721 0 1984900 -390.47736 -390.47736 11.936464 7.7468029 14.370909 13.69168 -390.47736 0 1985000 -390.47737 -390.47737 6.289581 4.1457772 8.2943533 6.4286126 -390.47737 0 1985100 -390.47737 -390.47737 0.15117314 0.2852613 0.21491626 -0.046658127 -390.47737 0 1985200 -390.47737 -390.47737 0.37387146 0.49717842 -0.058008278 0.68244423 -390.47737 0 1985300 -390.47737 -390.47737 -0.0184723 -0.0064328196 -0.0022217982 -0.046762283 -390.47737 0 1985400 -390.47737 -390.47737 0.005019049 0.010105695 0.003777144 0.0011743076 -390.47737 0 1985483 -390.47737 -390.47737 -0.0031123791 -0.0046536574 -0.0061442222 0.0014607421 -390.47737 0 Loop time of 0.509713 on 1 procs for 696 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476554245 -390.477368557 -390.477368557 Force two-norm initial, final = 0.208482 1.54775e-05 Force max component initial, final = 0.163919 7.40089e-06 Final line search alpha, max atom move = 1 7.40089e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41135 | 0.41135 | 0.41135 | 0.0 | 80.70 Neigh | 0.025419 | 0.025419 | 0.025419 | 0.0 | 4.99 Comm | 0.017915 | 0.017915 | 0.017915 | 0.0 | 3.51 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.14 Other | | 0.05418 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14447 Ave neighs/atom = 124.543 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985483 -390.4912 -390.4912 -43.966032 -23.238304 -22.578858 -86.080935 -390.4912 0 1985500 -390.49166 -390.49166 5.5539007 12.727079 -0.95600219 4.8906257 -390.49166 0 1985600 -390.4917 -390.4917 -0.36548938 1.1206961 -3.5624735 1.3453093 -390.4917 0 1985700 -390.4917 -390.4917 -2.7609033 -2.323821 -1.1350456 -4.8238435 -390.4917 0 1985800 -390.4917 -390.4917 0.412789 0.398304 0.19216207 0.64790092 -390.4917 0 1985900 -390.4917 -390.4917 -0.39915458 -0.93814131 -0.38468537 0.12536293 -390.4917 0 1986000 -390.4917 -390.4917 -0.0016866812 0.0059650942 0.0034607092 -0.014485847 -390.4917 0 1986100 -390.4917 -390.4917 0.0010786272 0.0054004928 -0.0028395901 0.00067497875 -390.4917 0 1986200 -390.4917 -390.4917 -0.00034301875 -0.00053775625 -0.00055053467 5.9234674e-05 -390.4917 0 1986203 -390.4917 -390.4917 -0.00011749767 -0.00061810735 0.00051838067 -0.00025276634 -390.4917 0 Loop time of 0.555023 on 1 procs for 720 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491204934 -390.491703568 -390.491703568 Force two-norm initial, final = 0.13089 2.29197e-06 Force max component initial, final = 0.103693 7.44496e-07 Final line search alpha, max atom move = 1 7.44496e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45752 | 0.45752 | 0.45752 | 0.0 | 82.43 Neigh | 0.014692 | 0.014692 | 0.014692 | 0.0 | 2.65 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 3.45 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.14 Other | | 0.0627 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986203 -390.5025 -390.5025 -51.160986 -7.4891969 -14.981424 -131.01234 -390.5025 0 1986300 -390.50302 -390.50302 6.1453544 9.9177183 3.5252381 4.9931069 -390.50302 0 1986400 -390.50303 -390.50303 3.6762155 4.8664638 3.4873229 2.6748599 -390.50303 0 1986500 -390.50303 -390.50303 -0.10840724 -0.15069231 -0.18815071 0.013621289 -390.50303 0 1986600 -390.50303 -390.50303 0.15132755 0.10539222 -0.033479413 0.38206986 -390.50303 0 1986686 -390.50303 -390.50303 -0.0030406157 -0.001239849 0.016924939 -0.024806937 -390.50303 0 Loop time of 0.377949 on 1 procs for 483 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502497866 -390.503032955 -390.503032955 Force two-norm initial, final = 0.167149 6.61457e-05 Force max component initial, final = 0.157802 2.9884e-05 Final line search alpha, max atom move = 1 2.9884e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2922 | 0.2922 | 0.2922 | 0.0 | 77.31 Neigh | 0.032591 | 0.032591 | 0.032591 | 0.0 | 8.62 Comm | 0.013638 | 0.013638 | 0.013638 | 0.0 | 3.61 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.14 Other | | 0.03894 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986686 -390.50935 -390.50935 5.9717608 44.721938 1.6469458 -28.453601 -390.50935 0 1986700 -390.50938 -390.50938 -5.6265248 -5.8580087 -6.42434 -4.5972256 -390.50938 0 1986800 -390.50938 -390.50938 0.22112551 1.0704444 0.58665868 -0.99372659 -390.50938 0 1986900 -390.50938 -390.50938 -0.15277544 0.15203227 -0.37150195 -0.23885663 -390.50938 0 1987000 -390.50938 -390.50938 0.20809144 0.12887689 0.30255539 0.19284203 -390.50938 0 1987100 -390.50938 -390.50938 0.023071816 -0.016357428 0.061545547 0.024027328 -390.50938 0 1987200 -390.50938 -390.50938 -0.00081579423 -0.003007149 0.00092575812 -0.00036599176 -390.50938 0 1987300 -390.50938 -390.50938 -0.00028499018 -0.000225506 -0.0012352008 0.00060573626 -390.50938 0 1987400 -390.50938 -390.50938 4.0696409e-06 -5.385533e-06 -2.653702e-05 4.4131476e-05 -390.50938 0 1987500 -390.50938 -390.50938 6.9855023e-08 4.6750211e-07 -5.7008682e-07 3.1214979e-07 -390.50938 0 1987600 -390.50938 -390.50938 6.517146e-08 5.7722629e-08 6.8584667e-08 6.9207083e-08 -390.50938 0 1987608 -390.50938 -390.50938 -8.2919861e-08 -1.1407117e-07 -1.0146903e-07 -3.3219391e-08 -390.50938 0 Loop time of 0.677857 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509354702 -390.509380505 -390.509380505 Force two-norm initial, final = 0.0649809 1.88836e-10 Force max component initial, final = 0.053856 1.37357e-10 Final line search alpha, max atom move = 1 1.37357e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57197 | 0.57197 | 0.57197 | 0.0 | 84.38 Neigh | 0.0056951 | 0.0056951 | 0.0056951 | 0.0 | 0.84 Comm | 0.022515 | 0.022515 | 0.022515 | 0.0 | 3.32 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.15 Other | | 0.07649 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987608 -390.50583 -390.50583 15.359806 45.027124 18.728142 -17.675848 -390.50583 0 1987700 -390.5059 -390.5059 -0.25757375 -0.19562663 -0.19245383 -0.38464079 -390.5059 0 1987800 -390.5059 -390.5059 -0.050625275 -0.051820431 -0.050361077 -0.049694318 -390.5059 0 1987880 -390.5059 -390.5059 0.0052377551 0.011275231 0.0026549976 0.001783037 -390.5059 0 Loop time of 0.192457 on 1 procs for 272 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505826094 -390.505897335 -390.505897335 Force two-norm initial, final = 0.0700817 1.55805e-05 Force max component initial, final = 0.054223 1.35776e-05 Final line search alpha, max atom move = 1 1.35776e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15633 | 0.15633 | 0.15633 | 0.0 | 81.23 Neigh | 0.0090322 | 0.0090322 | 0.0090322 | 0.0 | 4.69 Comm | 0.0066569 | 0.0066569 | 0.0066569 | 0.0 | 3.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.14 Other | | 0.02015 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987880 -390.48992 -390.48992 49.552261 60.238785 32.100891 56.317106 -390.48992 0 1987900 -390.49052 -390.49052 -2.7709067 5.0616703 -2.103527 -11.270864 -390.49052 0 1988000 -390.49054 -390.49054 10.166313 6.7826649 16.284395 7.4318793 -390.49054 0 1988100 -390.49054 -390.49054 -0.87336467 -1.0065846 -0.80295863 -0.81055081 -390.49054 0 1988200 -390.49054 -390.49054 0.14987392 -0.19027016 0.31540083 0.32449108 -390.49054 0 1988300 -390.49054 -390.49054 0.014740953 0.037191369 -0.013720369 0.020751861 -390.49054 0 1988400 -390.49054 -390.49054 -0.0016289924 -0.0030399381 -0.0033597684 0.0015127294 -390.49054 0 1988500 -390.49054 -390.49054 -0.00072990112 0.0042161676 0.0010127037 -0.0074185747 -390.49054 0 1988600 -390.49054 -390.49054 -5.1611854e-05 0.00021078042 -0.0016384532 0.0012728372 -390.49054 0 1988700 -390.49054 -390.49054 -9.9010311e-05 -0.0001320493 -3.9841143e-05 -0.00012514049 -390.49054 0 1988800 -390.49054 -390.49054 -9.3256806e-06 -1.1576751e-05 -1.4258517e-05 -2.1417738e-06 -390.49054 0 1988900 -390.49054 -390.49054 1.2702432e-09 4.3326186e-08 -3.7506205e-08 -2.0092507e-09 -390.49054 0 1989000 -390.49054 -390.49054 -1.1529368e-08 -5.6133134e-09 -2.0884155e-08 -8.0906355e-09 -390.49054 0 1989015 -390.49054 -390.49054 -3.4875016e-08 -3.162301e-08 -3.359074e-08 -3.9411296e-08 -390.49054 0 Loop time of 0.805301 on 1 procs for 1135 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489921802 -390.490543001 -390.490543001 Force two-norm initial, final = 0.135252 7.31366e-11 Force max component initial, final = 0.0725438 4.74631e-11 Final line search alpha, max atom move = 1 4.74631e-11 Iterations, force evaluations = 1135 2269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67086 | 0.67086 | 0.67086 | 0.0 | 83.31 Neigh | 0.019149 | 0.019149 | 0.019149 | 0.0 | 2.38 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 3.40 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.03 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.14 Other | | 0.08654 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989015 -390.46417 -390.46417 123.85227 91.752245 63.135303 216.66927 -390.46417 0 1989100 -390.46621 -390.46621 -7.8679002 -16.477913 -10.367563 3.2417756 -390.46621 0 1989200 -390.46626 -390.46626 -2.878213 -10.92705 0.67842803 1.6139827 -390.46626 0 1989300 -390.46626 -390.46626 0.33158026 -0.19161427 -0.39628222 1.5826373 -390.46626 0 1989400 -390.46626 -390.46626 0.48256747 0.95824611 -0.082725438 0.57218174 -390.46626 0 1989500 -390.46626 -390.46626 -0.11446764 -0.052399731 -0.27313369 -0.017869503 -390.46626 0 1989600 -390.46627 -390.46627 0.14695774 0.26738317 0.15502611 0.018463935 -390.46627 0 1989700 -390.46627 -390.46627 0.002059565 -0.0085874651 0.0054066415 0.0093595186 -390.46627 0 1989800 -390.46627 -390.46627 -0.0014288796 0.0045013817 -0.0060253555 -0.0027626651 -390.46627 0 1989900 -390.46627 -390.46627 -3.1146838e-05 -0.00016241814 -0.00063331202 0.00070228964 -390.46627 0 1990000 -390.46627 -390.46627 0.00054343237 -9.9742499e-05 0.00047424596 0.0012557937 -390.46627 0 1990100 -390.46627 -390.46627 0.00024270179 0.00037086482 7.4163658e-05 0.00028307688 -390.46627 0 1990200 -390.46627 -390.46627 -2.8226989e-06 -3.8334205e-06 -1.9154434e-06 -2.7192329e-06 -390.46627 0 1990218 -390.46627 -390.46627 9.5629348e-06 -3.8135634e-06 5.1303105e-06 2.7372057e-05 -390.46627 0 Loop time of 0.871035 on 1 procs for 1203 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.464167955 -390.46626501 -390.46626501 Force two-norm initial, final = 0.325515 3.40487e-08 Force max component initial, final = 0.260952 3.29642e-08 Final line search alpha, max atom move = 1 3.29642e-08 Iterations, force evaluations = 1203 2405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70213 | 0.70213 | 0.70213 | 0.0 | 80.61 Neigh | 0.046533 | 0.046533 | 0.046533 | 0.0 | 5.34 Comm | 0.030315 | 0.030315 | 0.030315 | 0.0 | 3.48 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.14 Other | | 0.09066 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990218 -390.43411 -390.43411 202.01071 131.5124 100.49753 374.02221 -390.43411 0 1990300 -390.43799 -390.43799 -12.68499 -4.1876426 -11.812084 -22.055243 -390.43799 0 1990400 -390.43814 -390.43814 20.252328 15.915756 19.510465 25.330763 -390.43814 0 1990500 -390.43816 -390.43816 10.127019 14.364569 -0.53237604 16.548865 -390.43816 0 1990600 -390.43816 -390.43816 -0.10148441 -0.020319915 -0.088590333 -0.19554298 -390.43816 0 1990700 -390.43816 -390.43816 0.071454902 0.18080473 -0.58087903 0.614439 -390.43816 0 1990800 -390.43816 -390.43816 0.025357317 0.10467531 0.024025716 -0.052629072 -390.43816 0 1990900 -390.43816 -390.43816 -0.041413673 -0.066735768 -0.013914739 -0.043590512 -390.43816 0 1991000 -390.43816 -390.43816 0.001248855 -0.0068441421 0.0023129052 0.0082778018 -390.43816 0 1991100 -390.43816 -390.43816 -0.0012721883 0.00075857188 0.0072602923 -0.011835429 -390.43816 0 1991114 -390.43816 -390.43816 -4.6268186e-05 0.00016219625 1.0638763e-05 -0.00031163957 -390.43816 0 Loop time of 0.744429 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.43410802 -390.43816286 -390.43816286 Force two-norm initial, final = 0.526122 6.69599e-07 Force max component initial, final = 0.450605 3.75407e-07 Final line search alpha, max atom move = 1 3.75407e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.558 | 0.558 | 0.558 | 0.0 | 74.96 Neigh | 0.082536 | 0.082536 | 0.082536 | 0.0 | 11.09 Comm | 0.027899 | 0.027899 | 0.027899 | 0.0 | 3.75 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.13 Other | | 0.07486 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 226 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991114 -390.40594 -390.40594 199.92964 85.087433 84.88123 429.82026 -390.40594 0 1991200 -390.41037 -390.41037 -61.120819 -32.363133 -76.709336 -74.289988 -390.41037 0 1991300 -390.4105 -390.4105 -23.382108 -68.512867 2.1191266 -3.752583 -390.4105 0 1991400 -390.41052 -390.41052 2.2766257 1.1835084 2.2322249 3.414144 -390.41052 0 1991500 -390.41052 -390.41052 -0.18863184 0.33349019 -1.5613328 0.66194709 -390.41052 0 1991600 -390.41052 -390.41052 0.069886609 0.0015917427 0.053365204 0.15470288 -390.41052 0 1991700 -390.41052 -390.41052 -0.14767991 -0.21281202 0.098137488 -0.3283652 -390.41052 0 1991800 -390.41052 -390.41052 -0.010461529 -0.016969812 -0.00089058923 -0.013524185 -390.41052 0 1991900 -390.41052 -390.41052 0.033953725 0.04547667 0.036731042 0.019653463 -390.41052 0 1992000 -390.41052 -390.41052 0.016157781 -0.039765569 0.10066088 -0.012421965 -390.41052 0 1992100 -390.41052 -390.41052 0.010965813 -0.026335371 -0.0017202876 0.060953098 -390.41052 0 1992200 -390.41052 -390.41052 -0.0019362505 0.020319719 -0.066738072 0.040609602 -390.41052 0 1992300 -390.41052 -390.41052 -0.07233439 -0.044271417 -0.041652824 -0.13107893 -390.41052 0 1992400 -390.41052 -390.41052 0.00012685922 0.0002038135 0.00014931318 2.7450978e-05 -390.41052 0 1992500 -390.41052 -390.41052 3.5624263e-06 3.8047494e-05 1.0033562e-05 -3.7393777e-05 -390.41052 0 1992600 -390.41052 -390.41052 -6.6631045e-08 -1.2418705e-07 -6.6937065e-08 -8.7690239e-09 -390.41052 0 1992604 -390.41052 -390.41052 -4.5866477e-08 -7.0779664e-08 -1.1394349e-08 -5.5425418e-08 -390.41052 0 Loop time of 1.1531 on 1 procs for 1490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405944555 -390.410521235 -390.410521235 Force two-norm initial, final = 0.571177 1.14317e-10 Force max component initial, final = 0.518071 8.53668e-11 Final line search alpha, max atom move = 1 8.53668e-11 Iterations, force evaluations = 1490 2980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90742 | 0.90742 | 0.90742 | 0.0 | 78.69 Neigh | 0.083214 | 0.083214 | 0.083214 | 0.0 | 7.22 Comm | 0.041173 | 0.041173 | 0.041173 | 0.0 | 3.57 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.14 Other | | 0.1194 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 226 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992604 -390.3799 -390.3799 198.0228 95.444401 85.146859 413.47714 -390.3799 0 1992700 -390.38349 -390.38349 -16.960801 -44.809369 -17.522174 11.44914 -390.38349 0 1992800 -390.38353 -390.38353 8.5498451 8.1774068 11.458058 6.0140705 -390.38353 0 1992900 -390.38356 -390.38356 0.23860067 0.37989714 0.22757818 0.10832667 -390.38356 0 1993000 -390.38356 -390.38356 -0.31084892 -0.0008704442 -0.67979642 -0.25187989 -390.38356 0 1993100 -390.38356 -390.38356 -0.031379446 -0.071729175 0.0016000501 -0.024009213 -390.38356 0 1993200 -390.38356 -390.38356 0.1006014 0.13930757 0.16822891 -0.005732264 -390.38356 0 1993300 -390.38356 -390.38356 0.046448133 0.027614718 0.031396113 0.080333567 -390.38356 0 1993378 -390.38356 -390.38356 -0.0051713321 -0.00049554114 -0.0068272419 -0.0081912133 -390.38356 0 Loop time of 0.623843 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.379899239 -390.383559881 -390.383559881 Force two-norm initial, final = 0.555602 1.66575e-05 Force max component initial, final = 0.498614 9.87713e-06 Final line search alpha, max atom move = 1 9.87713e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46915 | 0.46915 | 0.46915 | 0.0 | 75.20 Neigh | 0.06707 | 0.06707 | 0.06707 | 0.0 | 10.75 Comm | 0.023412 | 0.023412 | 0.023412 | 0.0 | 3.75 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.13 Other | | 0.06324 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 190 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993378 -390.35568 -390.35568 225.99438 124.7277 102.05155 451.2039 -390.35568 0 1993400 -390.35909 -390.35909 62.495932 126.95696 23.740634 36.790201 -390.35909 0 1993500 -390.35967 -390.35967 3.7716991 -0.71742451 4.4280054 7.6045164 -390.35967 0 1993600 -390.35975 -390.35975 -1.250493 -3.8501809 -0.79198957 0.89069151 -390.35975 0 1993700 -390.35976 -390.35976 -1.0171533 -2.0928082 -0.83936329 -0.11928852 -390.35976 0 1993800 -390.35976 -390.35976 -0.28177538 -0.34268836 -0.41577419 -0.086863582 -390.35976 0 1993900 -390.35976 -390.35976 0.81040627 1.1427095 0.69920768 0.5893016 -390.35976 0 1994000 -390.35976 -390.35976 0.079823776 0.13641863 0.24584462 -0.14279192 -390.35976 0 1994100 -390.35976 -390.35976 0.31425847 0.31949675 0.3613892 0.26188946 -390.35976 0 1994200 -390.35976 -390.35976 0.11785058 -0.038907618 0.092502216 0.29995713 -390.35976 0 1994300 -390.35976 -390.35976 0.0052212068 0.081236817 -0.09500564 0.029432443 -390.35976 0 1994400 -390.35976 -390.35976 0.0059371023 -0.00030599805 0.012354461 0.0057628439 -390.35976 0 1994500 -390.35976 -390.35976 6.443827e-05 0.00020996229 -8.7244687e-07 -1.5775032e-05 -390.35976 0 1994599 -390.35976 -390.35976 -4.7060549e-05 -5.9951879e-05 -6.122722e-05 -2.0002549e-05 -390.35976 0 Loop time of 0.949386 on 1 procs for 1221 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355681194 -390.359760919 -390.359760919 Force two-norm initial, final = 0.610926 1.59242e-07 Force max component initial, final = 0.544294 7.3889e-08 Final line search alpha, max atom move = 1 7.3889e-08 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73052 | 0.73052 | 0.73052 | 0.0 | 76.95 Neigh | 0.084254 | 0.084254 | 0.084254 | 0.0 | 8.87 Comm | 0.035024 | 0.035024 | 0.035024 | 0.0 | 3.69 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.05 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.14 Other | | 0.09783 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 224 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994599 -390.33771 -390.33771 198.62297 106.19709 98.368326 391.30348 -390.33771 0 1994600 -390.33778 -390.33778 -140.78791 -209.92579 -188.23531 -24.202634 -390.33778 0 1994700 -390.34066 -390.34066 -56.058593 -24.515311 -52.871884 -90.788583 -390.34066 0 1994800 -390.34073 -390.34073 -13.014735 -27.369804 -8.2617989 -3.4126021 -390.34073 0 1994900 -390.34079 -390.34079 -8.7127327 -10.516343 -8.2872988 -7.3345564 -390.34079 0 1995000 -390.3408 -390.3408 -0.18673499 -0.95201292 0.083214245 0.30859371 -390.3408 0 1995100 -390.3408 -390.3408 0.51547317 1.6584456 0.94860561 -1.0606317 -390.3408 0 1995200 -390.3408 -390.3408 -0.49327111 -0.45139313 -0.23270277 -0.79571742 -390.3408 0 1995300 -390.3408 -390.3408 0.16532722 -0.44407446 0.094191667 0.84586446 -390.3408 0 1995400 -390.3408 -390.3408 -0.074002107 -0.11054305 0.10387498 -0.21533826 -390.3408 0 1995500 -390.3408 -390.3408 0.01124054 -0.0085356593 0.02953159 0.01272569 -390.3408 0 1995600 -390.3408 -390.3408 -0.00019274651 -0.0090118561 0.0086376896 -0.00020407297 -390.3408 0 1995700 -390.3408 -390.3408 0.0079018723 0.013831102 0.0077692611 0.0021052534 -390.3408 0 1995800 -390.3408 -390.3408 0.0020669134 0.00184499 0.0033197635 0.0010359869 -390.3408 0 1995900 -390.3408 -390.3408 4.7697125e-05 0.00010886732 -7.342269e-05 0.00010764674 -390.3408 0 1996000 -390.3408 -390.3408 0.00013633847 0.00015475012 0.00015443672 9.9828572e-05 -390.3408 0 1996082 -390.3408 -390.3408 7.3171425e-08 5.0703174e-07 -9.9358199e-07 7.0606452e-07 -390.3408 0 Loop time of 1.13476 on 1 procs for 1483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337711931 -390.34079986 -390.34079986 Force two-norm initial, final = 0.531826 1.6064e-09 Force max component initial, final = 0.472227 1.19947e-09 Final line search alpha, max atom move = 1 1.19947e-09 Iterations, force evaluations = 1483 2966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86249 | 0.86249 | 0.86249 | 0.0 | 76.01 Neigh | 0.11268 | 0.11268 | 0.11268 | 0.0 | 9.93 Comm | 0.04253 | 0.04253 | 0.04253 | 0.0 | 3.75 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.03 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.14 Other | | 0.1152 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 314 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996082 -390.32154 -390.32154 125.92611 38.442049 14.978681 324.35762 -390.32154 0 1996100 -390.32314 -390.32314 -226.10723 -426.57207 -215.56369 -36.18594 -390.32314 0 1996200 -390.32352 -390.32352 -4.2504417 -26.799487 14.149147 -0.10098505 -390.32352 0 1996300 -390.32354 -390.32354 4.6157697 8.9120863 3.513114 1.4221088 -390.32354 0 1996400 -390.32355 -390.32355 -2.0477129 -3.673174 -1.7541027 -0.71586195 -390.32355 0 1996500 -390.32355 -390.32355 -0.13492885 -0.014358829 -0.25923471 -0.13119301 -390.32355 0 1996600 -390.32355 -390.32355 0.24214362 -0.29553524 0.92329027 0.098675839 -390.32355 0 1996700 -390.32355 -390.32355 0.13384582 0.4645934 0.0030632609 -0.066119219 -390.32355 0 1996800 -390.32355 -390.32355 -0.016772998 -0.030942645 -0.023198318 0.0038219694 -390.32355 0 1996900 -390.32355 -390.32355 0.0048103195 0.026333666 -0.042322811 0.030420104 -390.32355 0 1996917 -390.32355 -390.32355 -0.013566187 -0.0081954902 -0.020202904 -0.012300167 -390.32355 0 Loop time of 0.65909 on 1 procs for 835 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321536522 -390.323553483 -390.323553483 Force two-norm initial, final = 0.419702 5.18883e-05 Force max component initial, final = 0.391583 2.43978e-05 Final line search alpha, max atom move = 1 2.43978e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48584 | 0.48584 | 0.48584 | 0.0 | 73.71 Neigh | 0.082433 | 0.082433 | 0.082433 | 0.0 | 12.51 Comm | 0.025315 | 0.025315 | 0.025315 | 0.0 | 3.84 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.03 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.13 Other | | 0.06445 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 218 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996917 -390.30601 -390.30601 118.59899 51.348501 16.16558 288.28288 -390.30601 0 1997000 -390.30746 -390.30746 -4.8806454 6.2082098 -5.9053094 -14.944837 -390.30746 0 1997100 -390.3075 -390.3075 -1.4409846 -4.576182 -0.93588402 1.189112 -390.3075 0 1997200 -390.3075 -390.3075 -1.3991293 -2.0342969 -1.3184873 -0.8446038 -390.3075 0 1997300 -390.3075 -390.3075 -7.1649597 -4.521918 -7.5784758 -9.3944853 -390.3075 0 1997400 -390.3075 -390.3075 0.55950158 0.75618464 0.097145157 0.82517495 -390.3075 0 1997500 -390.3075 -390.3075 -0.044407745 -0.033134258 -0.064618138 -0.03547084 -390.3075 0 1997600 -390.3075 -390.3075 -0.0018856963 -0.028237552 0.028168337 -0.0055878741 -390.3075 0 1997700 -390.3075 -390.3075 -0.0078093155 -0.0053023616 -0.0083113681 -0.0098142167 -390.3075 0 1997712 -390.3075 -390.3075 -0.007250044 -0.011257884 -0.0041665789 -0.0063256687 -390.3075 0 Loop time of 0.641026 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.306012849 -390.307504368 -390.307504368 Force two-norm initial, final = 0.375413 1.77782e-05 Force max component initial, final = 0.348112 1.3597e-05 Final line search alpha, max atom move = 1 1.3597e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48496 | 0.48496 | 0.48496 | 0.0 | 75.65 Neigh | 0.065674 | 0.065674 | 0.065674 | 0.0 | 10.25 Comm | 0.024046 | 0.024046 | 0.024046 | 0.0 | 3.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.14 Other | | 0.06528 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 176 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997712 -390.29202 -390.29202 117.24516 70.061189 22.124686 259.54959 -390.29202 0 1997800 -390.29316 -390.29316 107.35566 122.40612 102.96024 96.700604 -390.29316 0 1997900 -390.29321 -390.29321 -3.549368 -2.9366254 -3.8208331 -3.8906454 -390.29321 0 1998000 -390.29322 -390.29322 -4.7520922 -15.999211 -2.789124 4.5320588 -390.29322 0 1998100 -390.29322 -390.29322 0.3851958 0.42085024 0.39610578 0.33863138 -390.29322 0 1998200 -390.29322 -390.29322 0.72952839 0.084738439 0.42951559 1.6743311 -390.29322 0 1998300 -390.29322 -390.29322 0.75046938 0.71312894 1.0237886 0.51449061 -390.29322 0 1998400 -390.29322 -390.29322 -0.082908859 -0.028229887 0.0080129553 -0.22850965 -390.29322 0 1998500 -390.29322 -390.29322 -0.11445912 -0.10009243 -0.11943344 -0.1238515 -390.29322 0 1998548 -390.29322 -390.29322 0.018646421 0.0074827991 0.052528539 -0.0040720763 -390.29322 0 Loop time of 0.680426 on 1 procs for 836 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292023068 -390.293224888 -390.293224888 Force two-norm initial, final = 0.343679 7.10831e-05 Force max component initial, final = 0.313476 6.346e-05 Final line search alpha, max atom move = 1 6.346e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49875 | 0.49875 | 0.49875 | 0.0 | 73.30 Neigh | 0.087293 | 0.087293 | 0.087293 | 0.0 | 12.83 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 3.83 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.14 Other | | 0.06717 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 222 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998548 -390.28051 -390.28051 112.15431 95.203928 26.363717 214.89528 -390.28051 0 1998600 -390.28127 -390.28127 -42.752621 -35.675181 -46.614015 -45.968667 -390.28127 0 1998700 -390.28131 -390.28131 8.6957551 11.727624 8.5716157 5.7880258 -390.28131 0 1998800 -390.28132 -390.28132 -0.027395404 7.307276 -2.636128 -4.7533342 -390.28132 0 1998900 -390.28133 -390.28133 0.60691438 0.76269257 0.61222406 0.44582651 -390.28133 0 1999000 -390.28133 -390.28133 0.61004882 1.1746888 0.39811459 0.25734306 -390.28133 0 1999100 -390.28133 -390.28133 -0.073616959 -0.2952556 0.10402636 -0.02962164 -390.28133 0 1999200 -390.28133 -390.28133 0.012824119 0.0076395732 0.010091948 0.020740837 -390.28133 0 1999300 -390.28133 -390.28133 -0.03065499 -0.024303703 -0.1064555 0.03879423 -390.28133 0 1999400 -390.28133 -390.28133 0.0071075126 0.014044825 0.0071427791 0.00013493419 -390.28133 0 1999500 -390.28133 -390.28133 -0.00074889721 0.0024157155 -0.0042361083 -0.00042629881 -390.28133 0 1999600 -390.28133 -390.28133 -1.2108174e-05 2.9923641e-05 -6.4401573e-05 -1.8465896e-06 -390.28133 0 1999700 -390.28133 -390.28133 -1.7938311e-06 -2.0809018e-06 -2.8022812e-06 -4.983105e-07 -390.28133 0 1999800 -390.28133 -390.28133 -3.0855887e-08 1.3345039e-07 -8.5064085e-08 -1.4095397e-07 -390.28133 0 1999806 -390.28133 -390.28133 -2.7440161e-08 6.6532314e-08 2.6459494e-08 -1.7531229e-07 -390.28133 0 Loop time of 0.964056 on 1 procs for 1258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280514024 -390.281326587 -390.281326587 Force two-norm initial, final = 0.299566 2.3839e-10 Force max component initial, final = 0.259604 2.11785e-10 Final line search alpha, max atom move = 1 2.11785e-10 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75733 | 0.75733 | 0.75733 | 0.0 | 78.56 Neigh | 0.068987 | 0.068987 | 0.068987 | 0.0 | 7.16 Comm | 0.034765 | 0.034765 | 0.034765 | 0.0 | 3.61 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.03 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.14 Other | | 0.1014 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999806 -390.27209 -390.27209 87.81812 114.90794 -9.1344054 157.68083 -390.27209 0 1999900 -390.27253 -390.27253 -10.055297 -17.398282 -6.0240859 -6.7435239 -390.27253 0 2000000 -390.27255 -390.27255 -14.371819 1.1641071 -27.779798 -16.499766 -390.27255 0 2000100 -390.27255 -390.27255 0.65524819 0.13260833 1.1177718 0.71536446 -390.27255 0 2000200 -390.27255 -390.27255 -2.3342825 -1.0627453 -3.580285 -2.3598172 -390.27255 0 2000300 -390.27255 -390.27255 -0.23720173 -1.2398477 0.4684577 0.059784828 -390.27255 0 2000400 -390.27255 -390.27255 -0.0011291076 0.013328681 -0.025262258 0.0085462545 -390.27255 0 2000500 -390.27255 -390.27255 -0.00064968065 -0.0076971576 0.014135925 -0.008387809 -390.27255 0 2000600 -390.27255 -390.27255 0.0024991496 0.0066933611 0.0019831195 -0.0011790317 -390.27255 0 2000700 -390.27255 -390.27255 -0.0073515481 -0.0085988881 -0.0092551309 -0.0042006254 -390.27255 0 2000800 -390.27255 -390.27255 -0.00013942455 -0.00056515656 1.5694357e-05 0.00013118855 -390.27255 0 2000802 -390.27255 -390.27255 0.00039239283 0.00033053631 -5.6208293e-05 0.00090285047 -390.27255 0 Loop time of 0.715805 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272088284 -390.272553078 -390.272553078 Force two-norm initial, final = 0.245016 1.62249e-06 Force max component initial, final = 0.190521 1.09091e-06 Final line search alpha, max atom move = 1 1.09091e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58702 | 0.58702 | 0.58702 | 0.0 | 82.01 Neigh | 0.023085 | 0.023085 | 0.023085 | 0.0 | 3.23 Comm | 0.024887 | 0.024887 | 0.024887 | 0.0 | 3.48 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.14 Other | | 0.07961 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13901 ave 13901 max 13901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13901 Ave neighs/atom = 119.836 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000802 -390.26841 -390.26841 79.942613 155.13231 -30.92575 115.62128 -390.26841 0 2000900 -390.26864 -390.26864 -9.0139563 -0.72863257 -27.962235 1.6489986 -390.26864 0 2001000 -390.26865 -390.26865 -2.1053834 -1.7651245 -3.1306766 -1.4203489 -390.26865 0 2001100 -390.26865 -390.26865 1.4502166 2.2152341 0.27373765 1.8616779 -390.26865 0 2001200 -390.26865 -390.26865 0.41233925 0.16251612 0.56088655 0.51361509 -390.26865 0 2001300 -390.26865 -390.26865 0.0022707135 0.011297449 0.010186531 -0.014671839 -390.26865 0 2001400 -390.26865 -390.26865 0.016690141 0.036559245 0.013023414 0.0004877639 -390.26865 0 2001500 -390.26865 -390.26865 0.0053426945 0.0056896242 0.0070676599 0.0032707994 -390.26865 0 2001600 -390.26865 -390.26865 -0.00022619766 0.00036619442 -0.00032808886 -0.00071669852 -390.26865 0 2001700 -390.26865 -390.26865 -0.0010140434 -0.0006727652 -0.00099616527 -0.0013731998 -390.26865 0 2001736 -390.26865 -390.26865 -5.9295203e-05 -0.0003399488 0.00014195248 2.0110707e-05 -390.26865 0 Loop time of 0.660269 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268407778 -390.268651085 -390.268651085 Force two-norm initial, final = 0.241255 7.71786e-07 Force max component initial, final = 0.18747 4.10798e-07 Final line search alpha, max atom move = 1 4.10798e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53524 | 0.53524 | 0.53524 | 0.0 | 81.06 Neigh | 0.02959 | 0.02959 | 0.02959 | 0.0 | 4.48 Comm | 0.023316 | 0.023316 | 0.023316 | 0.0 | 3.53 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.17 Other | | 0.07087 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14413 ave 14413 max 14413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14413 Ave neighs/atom = 124.25 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001736 -390.26809 -390.26809 8.1058305 7.9284666 -17.328326 33.717351 -390.26809 0 2001800 -390.26811 -390.26811 -1.4032263 -1.821402 -0.74198468 -1.6462922 -390.26811 0 2001900 -390.26811 -390.26811 -0.98685197 -1.2406365 -0.58162198 -1.1382974 -390.26811 0 2002000 -390.26811 -390.26811 -0.1230543 -0.45211936 -0.26017988 0.34313634 -390.26811 0 2002100 -390.26811 -390.26811 -0.0056545212 -0.029742024 0.01192415 0.00085431077 -390.26811 0 2002200 -390.26811 -390.26811 -0.0026386647 -0.010951899 0.0010653053 0.0019705997 -390.26811 0 2002300 -390.26811 -390.26811 -0.0011843402 -0.0022788416 -0.00089222996 -0.00038194901 -390.26811 0 2002352 -390.26811 -390.26811 -0.00049594101 0.0021599342 -0.004127071 0.00047931376 -390.26811 0 Loop time of 0.431055 on 1 procs for 616 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268086291 -390.268109373 -390.268109373 Force two-norm initial, final = 0.0490648 6.26962e-06 Force max component initial, final = 0.04075 4.98804e-06 Final line search alpha, max atom move = 1 4.98804e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36212 | 0.36212 | 0.36212 | 0.0 | 84.01 Neigh | 0.0052936 | 0.0052936 | 0.0052936 | 0.0 | 1.23 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 3.40 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.14 Other | | 0.04823 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14394 ave 14394 max 14394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14394 Ave neighs/atom = 124.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002352 -390.26818 -390.26818 -3.3589862 13.186628 -5.8589081 -17.404678 -390.26818 0 2002400 -390.26818 -390.26818 -0.23611819 -0.57191952 0.40340258 -0.53983762 -390.26818 0 2002500 -390.26818 -390.26818 0.014096457 0.011110427 0.017965073 0.013213871 -390.26818 0 2002600 -390.26818 -390.26818 0.02239788 -0.0059957633 -0.003085619 0.076275022 -390.26818 0 2002700 -390.26818 -390.26818 -0.0064260653 0.0084856116 -0.009396979 -0.018366829 -390.26818 0 2002781 -390.26818 -390.26818 -0.019817933 -0.031752663 -0.0027106815 -0.024990455 -390.26818 0 Loop time of 0.297243 on 1 procs for 429 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268176951 -390.268181139 -390.268181139 Force two-norm initial, final = 0.0281449 4.8994e-05 Force max component initial, final = 0.0210351 3.83751e-05 Final line search alpha, max atom move = 1 3.83751e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24999 | 0.24999 | 0.24999 | 0.0 | 84.10 Neigh | 0.0027177 | 0.0027177 | 0.0027177 | 0.0 | 0.91 Comm | 0.01003 | 0.01003 | 0.01003 | 0.0 | 3.37 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.16 Other | | 0.03395 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002781 -390.26983 -390.26983 -53.470885 -90.834422 9.084697 -78.66293 -390.26983 0 2002800 -390.26991 -390.26991 18.977929 4.8957053 43.162759 8.8753215 -390.26991 0 2002900 -390.26994 -390.26994 -1.8032448 -1.8439443 -2.1075142 -1.458276 -390.26994 0 2003000 -390.26994 -390.26994 0.42781164 0.9207361 -0.32479092 0.68748974 -390.26994 0 2003100 -390.26994 -390.26994 -0.019137792 -0.21733495 0.30194787 -0.1420263 -390.26994 0 2003200 -390.26994 -390.26994 0.38477646 0.49350683 0.32914344 0.33167912 -390.26994 0 2003300 -390.26994 -390.26994 0.0094175869 0.031135173 -0.014087376 0.011204963 -390.26994 0 2003400 -390.26994 -390.26994 -0.0092908472 0.0052634374 -0.018026118 -0.015109862 -390.26994 0 2003500 -390.26994 -390.26994 0.0017584954 0.000447486 0.0028580389 0.0019699613 -390.26994 0 2003585 -390.26994 -390.26994 -0.0052494353 -0.011041263 -0.0017786565 -0.0029283862 -390.26994 0 Loop time of 0.576597 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26982618 -390.269938787 -390.269938787 Force two-norm initial, final = 0.148995 1.4741e-05 Force max component initial, final = 0.109781 1.33444e-05 Final line search alpha, max atom move = 1 1.33444e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48501 | 0.48501 | 0.48501 | 0.0 | 84.12 Neigh | 0.0050581 | 0.0050581 | 0.0050581 | 0.0 | 0.88 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 3.38 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.15 Other | | 0.06599 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003585 -390.2765 -390.2765 -78.173605 -113.55752 7.1287782 -128.09207 -390.2765 0 2003600 -390.27673 -390.27673 43.208066 56.930768 58.980446 13.712985 -390.27673 0 2003700 -390.27681 -390.27681 11.442785 -25.768388 47.370077 12.726666 -390.27681 0 2003800 -390.27682 -390.27682 1.7776311 2.8063872 1.1740205 1.3524854 -390.27682 0 2003900 -390.27682 -390.27682 0.35985847 0.49911148 0.30307364 0.2773903 -390.27682 0 2004000 -390.27682 -390.27682 -0.046812476 -0.083061206 -0.023369705 -0.034006517 -390.27682 0 2004100 -390.27682 -390.27682 0.0043817515 -0.039636332 0.044853903 0.0079276837 -390.27682 0 2004161 -390.27682 -390.27682 -0.00580542 -0.011984393 -0.0013464261 -0.0040854405 -390.27682 0 Loop time of 0.412252 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276498149 -390.276820772 -390.276820772 Force two-norm initial, final = 0.213779 2.32928e-05 Force max component initial, final = 0.1548 1.44826e-05 Final line search alpha, max atom move = 1 1.44826e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34546 | 0.34546 | 0.34546 | 0.0 | 83.80 Neigh | 0.0055909 | 0.0055909 | 0.0055909 | 0.0 | 1.36 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 3.41 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.15 Other | | 0.04638 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2004161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004161 -390.28698 -390.28698 -108.04424 -95.795603 -46.001723 -182.3354 -390.28698 0 2004200 -390.28758 -390.28758 13.514031 26.832197 6.2038484 7.5060469 -390.28758 0 2004300 -390.28763 -390.28763 -28.575441 -17.498936 -37.016631 -31.210758 -390.28763 0 2004400 -390.28765 -390.28765 -2.125918 -4.620795 -1.1863502 -0.57060882 -390.28765 0 2004500 -390.28765 -390.28765 2.9347734 -0.11784134 6.7451804 2.176981 -390.28765 0 2004600 -390.28765 -390.28765 0.23114267 0.2849326 0.2590968 0.14939862 -390.28765 0 2004700 -390.28765 -390.28765 0.26105495 -0.12791079 0.41422598 0.49684966 -390.28765 0 2004800 -390.28765 -390.28765 -0.017423677 -0.011453082 -0.030102654 -0.010715296 -390.28765 0 2004900 -390.28765 -390.28765 -0.0010726062 -0.0010306209 -0.0051507177 0.0029635199 -390.28765 0 2005000 -390.28765 -390.28765 -0.00036987877 -0.00078674733 0.0001255733 -0.00044846229 -390.28765 0 2005100 -390.28765 -390.28765 -0.00095570283 0.0014390068 -0.0022426706 -0.0020634446 -390.28765 0 2005200 -390.28765 -390.28765 -0.00025734826 -0.00040821218 -0.00023452138 -0.00012931122 -390.28765 0 2005300 -390.28765 -390.28765 -4.0322136e-07 1.5635058e-06 5.1168884e-06 -7.8900582e-06 -390.28765 0 2005349 -390.28765 -390.28765 -3.3728948e-07 -1.7116844e-08 4.3787604e-07 -1.4326276e-06 -390.28765 0 Loop time of 0.849578 on 1 procs for 1188 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286979117 -390.287645761 -390.287645761 Force two-norm initial, final = 0.266503 2.48744e-09 Force max component initial, final = 0.220326 1.73109e-09 Final line search alpha, max atom move = 1 1.73109e-09 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69729 | 0.69729 | 0.69729 | 0.0 | 82.07 Neigh | 0.028177 | 0.028177 | 0.028177 | 0.0 | 3.32 Comm | 0.029377 | 0.029377 | 0.029377 | 0.0 | 3.46 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.15 Other | | 0.09322 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14441 ave 14441 max 14441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14441 Ave neighs/atom = 124.491 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005349 -390.30032 -390.30032 -104.95038 -62.394579 -41.106863 -211.3497 -390.30032 0 2005400 -390.30118 -390.30118 -29.800449 -58.138283 -12.501978 -18.761086 -390.30118 0 2005500 -390.30125 -390.30125 -4.7165776 1.1155089 -8.2646986 -7.0005431 -390.30125 0 2005600 -390.30126 -390.30126 -7.1386547 -6.7662925 -8.0815001 -6.5681716 -390.30126 0 2005700 -390.30127 -390.30127 -5.6700782 -4.1244239 -6.8517639 -6.0340468 -390.30127 0 2005800 -390.30128 -390.30128 1.7929998 1.708763 1.9074587 1.7627775 -390.30128 0 2005900 -390.30128 -390.30128 0.032438192 0.019167274 0.14842502 -0.070277715 -390.30128 0 2006000 -390.30128 -390.30128 -0.010205606 -0.049842806 0.0028125703 0.016413418 -390.30128 0 2006100 -390.30128 -390.30128 0.010098662 0.060302434 0.038341079 -0.068347528 -390.30128 0 2006200 -390.30128 -390.30128 0.0064550055 0.0053615386 0.0092002638 0.0048032142 -390.30128 0 2006202 -390.30128 -390.30128 0.0097351668 0.01441731 0.0075701383 0.0072180518 -390.30128 0 Loop time of 0.630469 on 1 procs for 853 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.300316125 -390.301275617 -390.301275617 Force two-norm initial, final = 0.286366 3.03247e-05 Force max component initial, final = 0.255339 1.74145e-05 Final line search alpha, max atom move = 1 1.74145e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50362 | 0.50362 | 0.50362 | 0.0 | 79.88 Neigh | 0.034825 | 0.034825 | 0.034825 | 0.0 | 5.52 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 3.58 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.14 Other | | 0.06835 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006202 -390.31595 -390.31595 -102.41111 -36.499062 -36.234878 -234.49938 -390.31595 0 2006300 -390.31716 -390.31716 3.4224346 5.8200286 2.7571801 1.6900952 -390.31716 0 2006400 -390.31719 -390.31719 -3.2659017 -6.9652919 -1.9021134 -0.93029988 -390.31719 0 2006500 -390.31719 -390.31719 -0.29283694 -0.10498177 -0.40271892 -0.37081014 -390.31719 0 2006600 -390.31719 -390.31719 1.5809328 5.9596526 -0.35424586 -0.86260839 -390.31719 0 2006700 -390.31719 -390.31719 -0.047890443 0.031251831 -0.090728529 -0.084194632 -390.31719 0 2006800 -390.31719 -390.31719 0.099451264 0.10266883 0.33161626 -0.13593129 -390.31719 0 2006900 -390.31719 -390.31719 -0.014113797 -0.0069050503 -0.024493122 -0.010943218 -390.31719 0 2007000 -390.31719 -390.31719 0.004252474 0.0029276752 0.0027132046 0.0071165422 -390.31719 0 2007001 -390.31719 -390.31719 -0.0017745238 -0.0042009569 -0.0038507136 0.0027280992 -390.31719 0 Loop time of 0.588996 on 1 procs for 799 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315948601 -390.317190462 -390.317190462 Force two-norm initial, final = 0.309298 8.0063e-06 Force max component initial, final = 0.283245 5.07302e-06 Final line search alpha, max atom move = 1 5.07302e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46549 | 0.46549 | 0.46549 | 0.0 | 79.03 Neigh | 0.039104 | 0.039104 | 0.039104 | 0.0 | 6.64 Comm | 0.021144 | 0.021144 | 0.021144 | 0.0 | 3.59 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.14 Other | | 0.06229 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007001 -390.33332 -390.33332 -96.817639 -17.719365 -33.695434 -239.03812 -390.33332 0 2007100 -390.33477 -390.33477 1.4347121 -10.868562 6.7787801 8.3939186 -390.33477 0 2007200 -390.3348 -390.3348 -10.66729 -16.982966 -11.145012 -3.8738922 -390.3348 0 2007300 -390.33482 -390.33482 -1.3135288 -0.1169277 -2.1129271 -1.7107318 -390.33482 0 2007400 -390.33482 -390.33482 -2.2867275 -4.176583 -1.5506789 -1.1329205 -390.33482 0 2007500 -390.33482 -390.33482 0.69741081 0.45530432 0.72291557 0.91401254 -390.33482 0 2007600 -390.33482 -390.33482 -0.50529826 -0.39839764 -0.4174015 -0.70009564 -390.33482 0 2007700 -390.33482 -390.33482 0.0055349399 -0.013606678 0.006404005 0.023807492 -390.33482 0 2007800 -390.33482 -390.33482 0.0044842961 0.0010589838 0.0091314718 0.0032624326 -390.33482 0 2007900 -390.33482 -390.33482 0.0014769188 0.001433904 -0.00093364522 0.0039304977 -390.33482 0 2008000 -390.33482 -390.33482 0.0017155836 0.0021376416 0.0042329561 -0.0012238469 -390.33482 0 2008029 -390.33482 -390.33482 -0.0014053534 -0.00093395676 -0.0010129112 -0.0022691921 -390.33482 0 Loop time of 0.797216 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333324281 -390.334822454 -390.334822454 Force two-norm initial, final = 0.314236 3.29977e-06 Force max component initial, final = 0.288666 2.74052e-06 Final line search alpha, max atom move = 1 2.74052e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62947 | 0.62947 | 0.62947 | 0.0 | 78.96 Neigh | 0.050291 | 0.050291 | 0.050291 | 0.0 | 6.31 Comm | 0.028929 | 0.028929 | 0.028929 | 0.0 | 3.63 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.14 Other | | 0.08718 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008029 -390.35181 -390.35181 -111.47936 -9.9523513 -45.831293 -278.65444 -390.35181 0 2008100 -390.35372 -390.35372 0.53560709 -24.667952 31.231116 -4.9563428 -390.35372 0 2008200 -390.35381 -390.35381 -12.445521 -28.62984 -5.3578428 -3.348879 -390.35381 0 2008300 -390.35381 -390.35381 0.096153727 0.023410884 0.055313462 0.20973683 -390.35381 0 2008400 -390.35381 -390.35381 -0.059386231 -0.077019084 -0.07569395 -0.025445658 -390.35381 0 2008500 -390.35381 -390.35381 0.17774836 1.0007412 -0.69680789 0.22931178 -390.35381 0 2008600 -390.35381 -390.35381 -0.0021891057 0.36130798 -0.26522037 -0.10265492 -390.35381 0 2008700 -390.35381 -390.35381 0.0016242509 0.016778117 -0.014024639 0.0021192747 -390.35381 0 2008800 -390.35381 -390.35381 0.0075092817 0.003208158 0.013423383 0.0058963047 -390.35381 0 2008900 -390.35381 -390.35381 0.00038388146 -0.0014403076 0.00050439494 0.0020875571 -390.35381 0 2008965 -390.35381 -390.35381 -0.00034511511 -0.00049307149 -0.00023924826 -0.00030302558 -390.35381 0 Loop time of 0.699001 on 1 procs for 936 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351808973 -390.353808615 -390.353808615 Force two-norm initial, final = 0.364854 8.37915e-07 Force max component initial, final = 0.336438 5.95116e-07 Final line search alpha, max atom move = 1 5.95116e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55541 | 0.55541 | 0.55541 | 0.0 | 79.46 Neigh | 0.041116 | 0.041116 | 0.041116 | 0.0 | 5.88 Comm | 0.025783 | 0.025783 | 0.025783 | 0.0 | 3.69 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.14 Other | | 0.07557 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008965 -390.37389 -390.37389 -291.06694 -171.97056 -128.66881 -572.56143 -390.37389 0 2009000 -390.37866 -390.37866 -10.302056 -22.280826 38.836458 -47.461801 -390.37866 0 2009100 -390.37927 -390.37927 2.0283891 0.57176581 1.9009957 3.6124059 -390.37927 0 2009200 -390.37931 -390.37931 -2.5514102 -2.8022838 -1.10581 -3.7461368 -390.37931 0 2009300 -390.37932 -390.37932 -0.061830624 0.23505182 -0.68609079 0.2655471 -390.37932 0 2009400 -390.37932 -390.37932 0.068449563 0.1057969 0.16712596 -0.067574165 -390.37932 0 2009500 -390.37932 -390.37932 0.4533855 0.43397733 0.35822377 0.56795541 -390.37932 0 2009600 -390.37932 -390.37932 0.10630625 0.1802108 0.324149 -0.18544104 -390.37932 0 2009700 -390.37932 -390.37932 -0.052084339 -0.01773099 -0.12368074 -0.014841283 -390.37932 0 2009800 -390.37932 -390.37932 -0.0054575638 -0.0092073846 -0.017325362 0.010160055 -390.37932 0 2009900 -390.37932 -390.37932 0.0016880806 0.0022235029 0.0028938636 -5.3124767e-05 -390.37932 0 2010000 -390.37932 -390.37932 0.0040199526 0.0030328954 0.0019242964 0.007102666 -390.37932 0 2010100 -390.37932 -390.37932 -0.00072086572 -0.00041426329 -0.00060507736 -0.0011432565 -390.37932 0 2010200 -390.37932 -390.37932 -0.0001930889 -0.00035255782 -0.00029663619 6.9927311e-05 -390.37932 0 2010300 -390.37932 -390.37932 -7.5020823e-05 -8.1594533e-05 -0.00011050072 -3.2967211e-05 -390.37932 0 2010400 -390.37932 -390.37932 4.7544618e-06 5.0109833e-06 5.0263891e-06 4.226013e-06 -390.37932 0 2010500 -390.37932 -390.37932 1.7728402e-09 4.5122013e-09 -2.248405e-09 3.0547243e-09 -390.37932 0 2010536 -390.37932 -390.37932 -5.2495324e-09 -1.3330606e-09 -5.948347e-09 -8.4671895e-09 -390.37932 0 Loop time of 1.17589 on 1 procs for 1571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373890671 -390.379321046 -390.379321046 Force two-norm initial, final = 0.757951 1.90421e-11 Force max component initial, final = 0.691107 1.02217e-11 Final line search alpha, max atom move = 1 1.02217e-11 Iterations, force evaluations = 1571 3142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95505 | 0.95505 | 0.95505 | 0.0 | 81.22 Neigh | 0.045086 | 0.045086 | 0.045086 | 0.0 | 3.83 Comm | 0.041794 | 0.041794 | 0.041794 | 0.0 | 3.55 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.03 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.14 Other | | 0.132 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 129 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010536 -390.40966 -390.40966 -313.04134 -149.52186 -108.39869 -681.20347 -390.40966 0 2010600 -390.41564 -390.41564 9.0136853 8.8140029 8.335126 9.8919272 -390.41564 0 2010700 -390.41597 -390.41597 -1.0670408 -9.9931509 0.61169438 6.1803342 -390.41597 0 2010800 -390.41598 -390.41598 6.9370831 5.0512604 7.2635326 8.4964564 -390.41598 0 2010900 -390.41598 -390.41598 0.51869261 0.85306548 0.44486809 0.25814426 -390.41598 0 2011000 -390.41598 -390.41598 0.16725447 0.16678672 0.16638091 0.16859578 -390.41598 0 2011100 -390.41598 -390.41598 -1.0997298 -0.58602638 -2.5032558 -0.20990728 -390.41598 0 2011200 -390.41598 -390.41598 -0.0099648562 -0.049432598 0.0080643408 0.011473689 -390.41598 0 2011300 -390.41598 -390.41598 -0.0058937107 -0.0040936804 0.00051259414 -0.014100046 -390.41598 0 2011358 -390.41598 -390.41598 -0.001796202 -0.0040090248 -0.0009139388 -0.0004656425 -390.41598 0 Loop time of 0.620233 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409662066 -390.415981944 -390.415981944 Force two-norm initial, final = 0.873544 6.35931e-06 Force max component initial, final = 0.821709 4.8325e-06 Final line search alpha, max atom move = 1 4.8325e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47366 | 0.47366 | 0.47366 | 0.0 | 76.37 Neigh | 0.058474 | 0.058474 | 0.058474 | 0.0 | 9.43 Comm | 0.023318 | 0.023318 | 0.023318 | 0.0 | 3.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.13 Other | | 0.06379 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011358 -390.45281 -390.45281 -309.59878 -131.52622 -95.693129 -701.57698 -390.45281 0 2011400 -390.45903 -390.45903 -17.653375 -32.987001 1.9646463 -21.937771 -390.45903 0 2011500 -390.45936 -390.45936 -17.554177 -15.413503 -25.162238 -12.086792 -390.45936 0 2011600 -390.45938 -390.45938 -3.6122979 -3.8222916 -5.6597542 -1.3548479 -390.45938 0 2011700 -390.45938 -390.45938 0.89104011 0.7096898 0.9822507 0.98117984 -390.45938 0 2011800 -390.45938 -390.45938 -0.34095327 -0.44611967 -0.534651 -0.042089129 -390.45938 0 2011900 -390.45938 -390.45938 -0.0060525759 -0.031942754 0.0094573462 0.0043276794 -390.45938 0 2012000 -390.45938 -390.45938 0.025551444 0.0031379465 -0.085495857 0.15901224 -390.45938 0 2012100 -390.45938 -390.45938 0.0046055405 0.0072981884 0.0029179845 0.0036004484 -390.45938 0 2012200 -390.45938 -390.45938 9.483268e-05 -3.9274642e-05 -0.00024280546 0.00056657814 -390.45938 0 2012300 -390.45938 -390.45938 2.0886447e-07 1.9043486e-08 3.239556e-07 2.8359432e-07 -390.45938 0 2012400 -390.45938 -390.45938 1.5618345e-07 1.0312371e-07 1.60629e-07 2.0479763e-07 -390.45938 0 2012500 -390.45938 -390.45938 4.7389985e-08 -4.9711508e-09 6.7342313e-08 7.9798792e-08 -390.45938 0 2012583 -390.45938 -390.45938 -2.4505105e-09 -1.627919e-09 -1.0895324e-09 -4.6340802e-09 -390.45938 0 Loop time of 0.90977 on 1 procs for 1225 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452812522 -390.459377821 -390.459377821 Force two-norm initial, final = 0.89173 6.11829e-12 Force max component initial, final = 0.84583 5.58909e-12 Final line search alpha, max atom move = 1 5.58909e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7212 | 0.7212 | 0.7212 | 0.0 | 79.27 Neigh | 0.056699 | 0.056699 | 0.056699 | 0.0 | 6.23 Comm | 0.033066 | 0.033066 | 0.033066 | 0.0 | 3.63 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.03 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.14 Other | | 0.09732 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012583 -390.49929 -390.49929 -319.31405 -172.52441 -115.65066 -669.76706 -390.49929 0 2012600 -390.50472 -390.50472 -9.7107766 -14.600349 -19.57188 5.0398992 -390.50472 0 2012700 -390.50574 -390.50574 -3.8446515 -5.625931 -0.77222672 -5.1357969 -390.50574 0 2012800 -390.50577 -390.50577 3.1456224 3.8050607 2.610897 3.0209096 -390.50577 0 2012900 -390.50577 -390.50577 0.42758263 3.073997 -1.6149974 -0.17625166 -390.50577 0 2013000 -390.50577 -390.50577 0.024397465 0.55696106 -0.15147093 -0.33229774 -390.50577 0 2013100 -390.50577 -390.50577 0.0011627868 0.0055942431 -0.014756414 0.012650532 -390.50577 0 2013200 -390.50577 -390.50577 0.035765644 0.028965676 0.019958198 0.058373058 -390.50577 0 2013300 -390.50577 -390.50577 0.0020643206 0.00069112227 -0.0022457404 0.0077475798 -390.50577 0 2013400 -390.50577 -390.50577 0.0056485438 0.002456388 0.0016501618 0.012839082 -390.50577 0 2013500 -390.50577 -390.50577 0.00087524293 0.0010333826 0.0014472559 0.00014509022 -390.50577 0 2013600 -390.50577 -390.50577 2.8357506e-05 2.9654436e-05 2.9320506e-05 2.6097576e-05 -390.50577 0 2013700 -390.50577 -390.50577 4.2726731e-08 1.1082589e-07 -2.7756874e-08 4.5111176e-08 -390.50577 0 2013714 -390.50577 -390.50577 1.6338015e-07 -5.5416031e-07 1.0364125e-06 7.888286e-09 -390.50577 0 Loop time of 0.847721 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499293108 -390.505774702 -390.505774702 Force two-norm initial, final = 0.86947 1.43205e-09 Force max component initial, final = 0.807065 1.24812e-09 Final line search alpha, max atom move = 1 1.24812e-09 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67343 | 0.67343 | 0.67343 | 0.0 | 79.44 Neigh | 0.050502 | 0.050502 | 0.050502 | 0.0 | 5.96 Comm | 0.030435 | 0.030435 | 0.030435 | 0.0 | 3.59 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.16 Other | | 0.09179 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 133 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013714 -390.54603 -390.54603 -278.17107 -157.61461 -95.670335 -581.22827 -390.54603 0 2013800 -390.55072 -390.55072 7.3167438 -0.6696651 19.812571 2.807325 -390.55072 0 2013900 -390.55079 -390.55079 4.5353662 5.4501401 3.2974805 4.8584781 -390.55079 0 2014000 -390.55079 -390.55079 -0.66494007 6.2217859 -6.2082313 -2.0083748 -390.55079 0 2014100 -390.55079 -390.55079 -0.34354407 -0.56665813 -0.31131018 -0.15266391 -390.55079 0 2014200 -390.55079 -390.55079 -0.096800302 -0.084528633 -0.097154024 -0.10871825 -390.55079 0 2014300 -390.55079 -390.55079 0.043065335 0.052328869 0.023011373 0.053855761 -390.55079 0 2014400 -390.55079 -390.55079 -0.010389202 -0.01779905 -0.041569862 0.028201306 -390.55079 0 2014500 -390.55079 -390.55079 0.0014328674 -0.0074427113 0.0066665835 0.0050747301 -390.55079 0 2014600 -390.55079 -390.55079 4.2864385e-06 1.7617944e-05 1.2559859e-06 -6.0146141e-06 -390.55079 0 2014700 -390.55079 -390.55079 5.2598067e-07 -2.3800185e-06 -3.8384745e-06 7.796435e-06 -390.55079 0 2014800 -390.55079 -390.55079 -5.0500549e-07 2.246332e-07 -1.4330374e-06 -3.0661222e-07 -390.55079 0 2014900 -390.55079 -390.55079 7.6624097e-09 1.4283337e-09 -1.4906813e-08 3.6465708e-08 -390.55079 0 2014926 -390.55079 -390.55079 6.8925893e-08 6.87737e-08 6.6724544e-08 7.1279436e-08 -390.55079 0 Loop time of 0.8753 on 1 procs for 1212 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.546030766 -390.550792697 -390.550792697 Force two-norm initial, final = 0.757038 1.53254e-10 Force max component initial, final = 0.7 8.58662e-11 Final line search alpha, max atom move = 1 8.58662e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70306 | 0.70306 | 0.70306 | 0.0 | 80.32 Neigh | 0.044611 | 0.044611 | 0.044611 | 0.0 | 5.10 Comm | 0.031457 | 0.031457 | 0.031457 | 0.0 | 3.59 Output | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.07 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.15 Other | | 0.09428 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2014926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014926 -390.58369 -390.58369 -205.40536 -129.20669 -53.439762 -433.56963 -390.58369 0 2015000 -390.58636 -390.58636 54.739814 40.303143 42.250615 81.665685 -390.58636 0 2015100 -390.58642 -390.58642 2.0246039 1.8517718 3.3435827 0.8784573 -390.58642 0 2015200 -390.58642 -390.58642 2.8499162 2.1767572 3.0025316 3.37046 -390.58642 0 2015300 -390.58642 -390.58642 -0.12229328 0.43319401 -0.48300102 -0.31707283 -390.58642 0 2015400 -390.58642 -390.58642 -0.00093360027 -0.01515805 0.016806396 -0.0044491466 -390.58642 0 2015500 -390.58642 -390.58642 0.025885483 0.033480629 0.01777811 0.026397711 -390.58642 0 2015600 -390.58642 -390.58642 -0.047738785 -0.055403768 -0.044859655 -0.042952933 -390.58642 0 2015697 -390.58642 -390.58642 0.0037245883 0.0085407139 0.0086367811 -0.00600373 -390.58642 0 Loop time of 0.591439 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.583693932 -390.58641971 -390.58641971 Force two-norm initial, final = 0.56611 1.75908e-05 Force max component initial, final = 0.52196 1.03932e-05 Final line search alpha, max atom move = 1 1.03932e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45372 | 0.45372 | 0.45372 | 0.0 | 76.71 Neigh | 0.052853 | 0.052853 | 0.052853 | 0.0 | 8.94 Comm | 0.022267 | 0.022267 | 0.022267 | 0.0 | 3.76 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.14 Other | | 0.06165 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 138 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2015697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015697 -390.60575 -390.60575 -118.06501 -106.20952 -12.527317 -235.45821 -390.60575 0 2015700 -390.60602 -390.60602 -369.44258 -360.44548 -291.49284 -456.3894 -390.60602 0 2015800 -390.60649 -390.60649 10.399525 11.447256 4.8752485 14.87607 -390.60649 0 2015900 -390.60652 -390.60652 -0.20890288 -0.3805175 -0.52116876 0.27497763 -390.60652 0 2016000 -390.60652 -390.60652 0.21000855 -0.023623188 0.37165862 0.28199021 -390.60652 0 2016100 -390.60652 -390.60652 -0.35400086 -0.33787183 -0.3137272 -0.41040355 -390.60652 0 2016200 -390.60652 -390.60652 -0.011168016 -0.015084773 -0.0034636352 -0.01495564 -390.60652 0 2016256 -390.60652 -390.60652 -0.0066089393 -0.0083059647 -0.0050405145 -0.0064803387 -390.60652 0 Loop time of 0.413623 on 1 procs for 559 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.605750638 -390.606521237 -390.606521237 Force two-norm initial, final = 0.320338 2.12364e-05 Force max component initial, final = 0.283369 9.99441e-06 Final line search alpha, max atom move = 1 9.99441e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31901 | 0.31901 | 0.31901 | 0.0 | 77.13 Neigh | 0.03505 | 0.03505 | 0.03505 | 0.0 | 8.47 Comm | 0.015406 | 0.015406 | 0.015406 | 0.0 | 3.72 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.14 Other | | 0.04346 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016256 -390.60894 -390.60894 -27.696076 -80.899828 25.37307 -27.561469 -390.60894 0 2016300 -390.60896 -390.60896 4.5267629 5.202035 5.7486375 2.629616 -390.60896 0 2016400 -390.60896 -390.60896 -0.069056223 0.27800966 -0.08899555 -0.39618278 -390.60896 0 2016500 -390.60896 -390.60896 0.0080335507 0.045401317 0.010853208 -0.032153873 -390.60896 0 2016600 -390.60896 -390.60896 0.0221382 0.018550835 0.030090744 0.01777302 -390.60896 0 2016638 -390.60896 -390.60896 -0.00057104568 0.0020109151 -0.00060640507 -0.0031176471 -390.60896 0 Loop time of 0.258649 on 1 procs for 382 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.608944185 -390.6089573 -390.6089573 Force two-norm initial, final = 0.107448 6.29115e-06 Force max component initial, final = 0.097342 3.75118e-06 Final line search alpha, max atom move = 1 3.75118e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21752 | 0.21752 | 0.21752 | 0.0 | 84.10 Neigh | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 0.85 Comm | 0.0088787 | 0.0088787 | 0.0088787 | 0.0 | 3.43 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.14 Other | | 0.0296 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016638 -390.59571 -390.59571 49.111022 -45.471371 48.107226 144.69721 -390.59571 0 2016700 -390.59602 -390.59602 -6.8259007 -13.447935 -6.5502214 -0.47954555 -390.59602 0 2016800 -390.59603 -390.59603 4.7098058 6.9982831 2.7558919 4.3752425 -390.59603 0 2016900 -390.59603 -390.59603 0.50347883 0.58696017 0.39621153 0.52726478 -390.59603 0 2017000 -390.59603 -390.59603 -0.018384657 -0.031821023 -0.063309112 0.039976164 -390.59603 0 2017100 -390.59603 -390.59603 0.012524163 0.022285272 0.0062618299 0.0090253887 -390.59603 0 2017200 -390.59603 -390.59603 -0.00014760965 -0.0038154827 0.0063696212 -0.0029969675 -390.59603 0 2017238 -390.59603 -390.59603 0.0001945514 0.00039894403 -0.00021999607 0.00040470623 -390.59603 0 Loop time of 0.437393 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.595713648 -390.596029694 -390.596029694 Force two-norm initial, final = 0.198292 1.69923e-06 Force max component initial, final = 0.174099 4.86897e-07 Final line search alpha, max atom move = 1 4.86897e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34416 | 0.34416 | 0.34416 | 0.0 | 78.68 Neigh | 0.029136 | 0.029136 | 0.029136 | 0.0 | 6.66 Comm | 0.015998 | 0.015998 | 0.015998 | 0.0 | 3.66 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.14 Other | | 0.04738 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017238 -390.5718 -390.5718 114.51655 -1.7257399 63.687836 281.58756 -390.5718 0 2017300 -390.57287 -390.57287 6.4352662 -0.56150127 13.32925 6.5380502 -390.57287 0 2017400 -390.57292 -390.57292 6.2948403 2.9474054 5.3967779 10.540338 -390.57292 0 2017500 -390.57293 -390.57293 -0.086923389 -0.17343025 0.12677197 -0.21411189 -390.57293 0 2017600 -390.57293 -390.57293 -0.10034096 -0.45762528 0.31602077 -0.15941838 -390.57293 0 2017700 -390.57293 -390.57293 -0.083958725 -0.31667337 0.082096168 -0.01729897 -390.57293 0 2017800 -390.57293 -390.57293 0.34365947 0.45372472 0.33779619 0.23945752 -390.57293 0 2017900 -390.57293 -390.57293 0.0031264703 0.019505455 -0.0030477255 -0.0070783183 -390.57293 0 2018000 -390.57293 -390.57293 0.00030388774 0.00037310455 0.00032392436 0.0002146343 -390.57293 0 2018100 -390.57293 -390.57293 6.6750068e-06 7.283903e-06 -7.7781392e-06 2.0519257e-05 -390.57293 0 2018170 -390.57293 -390.57293 1.3610467e-06 1.5810926e-06 1.5943817e-06 9.0766576e-07 -390.57293 0 Loop time of 0.66712 on 1 procs for 932 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.571798654 -390.572926654 -390.572926654 Force two-norm initial, final = 0.360571 2.92851e-09 Force max component initial, final = 0.338836 1.91897e-09 Final line search alpha, max atom move = 1 1.91897e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53856 | 0.53856 | 0.53856 | 0.0 | 80.73 Neigh | 0.029576 | 0.029576 | 0.029576 | 0.0 | 4.43 Comm | 0.023853 | 0.023853 | 0.023853 | 0.0 | 3.58 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.15 Other | | 0.07394 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018170 -390.54375 -390.54375 158.03196 47.470257 72.438048 354.18756 -390.54375 0 2018200 -390.54506 -390.54506 30.597909 19.603784 45.970374 26.219568 -390.54506 0 2018300 -390.54516 -390.54516 1.1812603 0.7468606 -0.73274616 3.5296665 -390.54516 0 2018400 -390.54517 -390.54517 -0.25036232 -0.087114016 0.37255677 -1.0365297 -390.54517 0 2018500 -390.54517 -390.54517 -0.0085690394 -0.010975459 -0.0024333295 -0.01229833 -390.54517 0 2018600 -390.54517 -390.54517 0.067445658 0.079385204 0.074369347 0.048582424 -390.54517 0 2018700 -390.54517 -390.54517 -0.011265053 -0.039831924 0.011580192 -0.0055434276 -390.54517 0 2018800 -390.54517 -390.54517 -0.0056368726 -0.011153924 -0.0061439858 0.00038729165 -390.54517 0 2018897 -390.54517 -390.54517 0.0063594587 0.012986388 0.0028036993 0.0032882888 -390.54517 0 Loop time of 0.539735 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.543748438 -390.545165335 -390.545165335 Force two-norm initial, final = 0.454102 2.0244e-05 Force max component initial, final = 0.426283 1.56339e-05 Final line search alpha, max atom move = 1 1.56339e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43359 | 0.43359 | 0.43359 | 0.0 | 80.33 Neigh | 0.026823 | 0.026823 | 0.026823 | 0.0 | 4.97 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 3.58 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.14 Other | | 0.05905 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018897 -390.57024 -390.57024 -134.11882 -30.574953 -57.432509 -314.34899 -390.57024 0 2018900 -390.57043 -390.57043 -310.06189 -294.80527 -248.0849 -387.29551 -390.57043 0 2019000 -390.57167 -390.57167 25.912784 31.504184 20.229944 26.004224 -390.57167 0 2019100 -390.5717 -390.5717 -1.0287774 -1.0408764 -1.0063039 -1.0391518 -390.5717 0 2019200 -390.5717 -390.5717 -0.018584148 -0.038609685 -0.015679307 -0.0014634535 -390.5717 0 2019300 -390.5717 -390.5717 0.014341873 0.0029710136 0.024371801 0.015682804 -390.5717 0 2019400 -390.5717 -390.5717 -0.043946917 -0.0035180925 -0.099698759 -0.028623901 -390.5717 0 2019500 -390.5717 -390.5717 -0.023349919 -0.043658146 -0.0094972861 -0.016894326 -390.5717 0 2019600 -390.5717 -390.5717 0.00015762469 -0.00039518627 0.00022194481 0.00064611551 -390.5717 0 2019610 -390.5717 -390.5717 0.012487994 0.040654691 -0.0085365496 0.0053458412 -390.5717 0 Loop time of 0.544873 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.570240739 -390.571698241 -390.571698241 Force two-norm initial, final = 0.400264 5.08587e-05 Force max component initial, final = 0.378415 4.89277e-05 Final line search alpha, max atom move = 1 4.89277e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42543 | 0.42543 | 0.42543 | 0.0 | 78.08 Neigh | 0.040751 | 0.040751 | 0.040751 | 0.0 | 7.48 Comm | 0.019938 | 0.019938 | 0.019938 | 0.0 | 3.66 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.14 Other | | 0.05783 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019610 -390.54254 -390.54254 185.17342 99.054901 82.632331 373.83302 -390.54254 0 2019700 -390.54408 -390.54408 -2.7333261 1.034504 -3.8843292 -5.3501531 -390.54408 0 2019800 -390.54409 -390.54409 0.11731767 -0.30291423 0.78360191 -0.12873468 -390.54409 0 2019900 -390.54409 -390.54409 -0.55222504 -0.92368992 -0.12399165 -0.60899355 -390.54409 0 2020000 -390.54409 -390.54409 0.022028021 0.033419125 0.051865124 -0.019200184 -390.54409 0 2020100 -390.54409 -390.54409 0.047732677 0.10685379 0.064977682 -0.028633437 -390.54409 0 2020182 -390.54409 -390.54409 -0.01048311 -0.027239271 0.0023408116 -0.0065508714 -390.54409 0 Loop time of 0.402007 on 1 procs for 572 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.542542482 -390.544090395 -390.544090395 Force two-norm initial, final = 0.490794 3.50693e-05 Force max component initial, final = 0.449933 3.27915e-05 Final line search alpha, max atom move = 1 3.27915e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32036 | 0.32036 | 0.32036 | 0.0 | 79.69 Neigh | 0.024264 | 0.024264 | 0.024264 | 0.0 | 6.04 Comm | 0.014451 | 0.014451 | 0.014451 | 0.0 | 3.59 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.14 Other | | 0.04225 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020182 -390.51811 -390.51811 209.24118 167.22014 78.760305 381.74309 -390.51811 0 2020200 -390.51938 -390.51938 -89.738805 -59.671583 -122.22395 -87.320877 -390.51938 0 2020300 -390.51962 -390.51962 -5.5112992 -5.8810629 -4.9300321 -5.7228026 -390.51962 0 2020400 -390.51964 -390.51964 0.54985891 0.50578252 -1.2392552 2.3830495 -390.51964 0 2020500 -390.51964 -390.51964 -0.59840044 -0.44320189 -0.77843362 -0.57356581 -390.51964 0 2020600 -390.51964 -390.51964 -0.027630381 0.030866278 -0.099902465 -0.013854955 -390.51964 0 2020700 -390.51964 -390.51964 -0.0021371513 0.018500286 -0.0051908417 -0.019720898 -390.51964 0 2020800 -390.51964 -390.51964 -0.021044183 -0.02195098 -0.045742693 0.0045611233 -390.51964 0 2020852 -390.51964 -390.51964 -0.012340297 0.0027077861 -0.022101308 -0.017627368 -390.51964 0 Loop time of 0.509252 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51810821 -390.519642071 -390.519642071 Force two-norm initial, final = 0.52394 3.71666e-05 Force max component initial, final = 0.459567 2.66191e-05 Final line search alpha, max atom move = 1 2.66191e-05 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37966 | 0.37966 | 0.37966 | 0.0 | 74.55 Neigh | 0.057486 | 0.057486 | 0.057486 | 0.0 | 11.29 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 3.81 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.04 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.22 Other | | 0.05142 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 154 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020852 -390.49996 -390.49996 224.52449 244.91878 71.160899 357.4938 -390.49996 0 2020900 -390.50135 -390.50135 -40.061353 -7.4277467 -44.06321 -68.693101 -390.50135 0 2021000 -390.50145 -390.50145 -1.5875562 -2.99802 -2.5356854 0.77103693 -390.50145 0 2021100 -390.50147 -390.50147 -0.38454089 -0.98235149 -0.20771131 0.036440136 -390.50147 0 2021200 -390.50147 -390.50147 -0.31719213 -0.43134506 0.062298647 -0.58252996 -390.50147 0 2021300 -390.50147 -390.50147 -0.16431487 -0.075580818 -0.24371771 -0.17364609 -390.50147 0 2021400 -390.50147 -390.50147 -0.030388024 -0.054489722 -0.01069393 -0.02598042 -390.50147 0 2021500 -390.50147 -390.50147 -0.0026847896 -0.0007502473 -0.0022620834 -0.0050420381 -390.50147 0 2021600 -390.50147 -390.50147 -6.5622405e-05 4.9387693e-05 -0.00019377412 -5.2480784e-05 -390.50147 0 2021700 -390.50147 -390.50147 -3.5030063e-08 -2.9038686e-08 9.8778167e-08 -1.7482967e-07 -390.50147 0 2021800 -390.50147 -390.50147 6.315254e-09 1.0608968e-08 1.1371875e-08 -3.0350815e-09 -390.50147 0 2021830 -390.50147 -390.50147 8.4845554e-09 1.0803452e-08 1.0288308e-08 4.3619064e-09 -390.50147 0 Loop time of 0.732348 on 1 procs for 978 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499964778 -390.501469534 -390.501469534 Force two-norm initial, final = 0.538903 2.1663e-11 Force max component initial, final = 0.430479 1.30093e-11 Final line search alpha, max atom move = 1 1.30093e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57764 | 0.57764 | 0.57764 | 0.0 | 78.87 Neigh | 0.047472 | 0.047472 | 0.047472 | 0.0 | 6.48 Comm | 0.026869 | 0.026869 | 0.026869 | 0.0 | 3.67 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.14 Other | | 0.07919 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2021830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021830 -390.48908 -390.48908 161.08527 162.86991 42.224157 278.16174 -390.48908 0 2021900 -390.48989 -390.48989 18.983299 16.491259 24.767189 15.691448 -390.48989 0 2022000 -390.48991 -390.48991 -2.5294951 -1.2487494 -6.562996 0.22326007 -390.48991 0 2022100 -390.48993 -390.48993 6.8063871 8.3461245 -0.59685987 12.669897 -390.48993 0 2022200 -390.48993 -390.48993 0.18691619 0.10928507 0.24754808 0.20391542 -390.48993 0 2022300 -390.48993 -390.48993 0.023898838 -0.02272051 0.11310975 -0.018692728 -390.48993 0 2022400 -390.48993 -390.48993 -0.016091696 -0.016607966 -0.019558884 -0.012108239 -390.48993 0 2022500 -390.48993 -390.48993 -0.0025277642 -0.0072649267 -0.0018904276 0.0015720618 -390.48993 0 2022600 -390.48993 -390.48993 0.00073474115 0.0010565345 0.00097460649 0.00017308249 -390.48993 0 2022700 -390.48993 -390.48993 0.0003487998 -0.00012779441 0.00070304909 0.00047114473 -390.48993 0 2022728 -390.48993 -390.48993 0.00082452723 -0.00062444751 0.001598013 0.0015000162 -390.48993 0 Loop time of 0.698405 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489075987 -390.489931946 -390.489931946 Force two-norm initial, final = 0.397909 2.82225e-06 Force max component initial, final = 0.335059 1.9257e-06 Final line search alpha, max atom move = 1 1.9257e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53197 | 0.53197 | 0.53197 | 0.0 | 76.17 Neigh | 0.066036 | 0.066036 | 0.066036 | 0.0 | 9.46 Comm | 0.026282 | 0.026282 | 0.026282 | 0.0 | 3.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.13 Other | | 0.07303 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2022728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022728 -390.48174 -390.48174 105.27823 75.482419 28.191887 212.16038 -390.48174 0 2022800 -390.48211 -390.48211 -5.4103233 0.8347459 -13.908366 -3.1573502 -390.48211 0 2022900 -390.48213 -390.48213 -0.54893303 -0.48638617 -0.20199175 -0.95842118 -390.48213 0 2023000 -390.48214 -390.48214 0.60354892 0.55026879 0.48453586 0.77584211 -390.48214 0 2023100 -390.48214 -390.48214 -0.046107145 0.15963208 -0.16445103 -0.13350248 -390.48214 0 2023200 -390.48214 -390.48214 -0.01258721 -0.19189674 -0.032817042 0.18695215 -390.48214 0 2023300 -390.48214 -390.48214 0.0069639273 0.024073754 -0.031271214 0.028089241 -390.48214 0 2023400 -390.48214 -390.48214 0.00057883529 0.0020138393 -0.0043917651 0.0041144317 -390.48214 0 2023500 -390.48214 -390.48214 -4.5567575e-07 2.1246025e-05 -2.2711515e-06 -2.0341901e-05 -390.48214 0 2023569 -390.48214 -390.48214 5.6419073e-08 9.6799591e-08 -2.2811704e-07 3.0057467e-07 -390.48214 0 Loop time of 0.620898 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481740396 -390.482140419 -390.482140419 Force two-norm initial, final = 0.276746 8.73708e-10 Force max component initial, final = 0.255623 3.62131e-10 Final line search alpha, max atom move = 1 3.62131e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48947 | 0.48947 | 0.48947 | 0.0 | 78.83 Neigh | 0.041303 | 0.041303 | 0.041303 | 0.0 | 6.65 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 3.60 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.15 Other | | 0.06673 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023569 -390.47437 -390.47437 53.966825 5.6464809 12.155937 144.09806 -390.47437 0 2023600 -390.47447 -390.47447 17.738569 12.536926 29.584468 11.094313 -390.47447 0 2023700 -390.47451 -390.47451 -11.008022 -12.927329 -5.3368757 -14.759862 -390.47451 0 2023800 -390.47451 -390.47451 1.1121791 -0.36072226 0.84495643 2.8523031 -390.47451 0 2023900 -390.47451 -390.47451 -0.51098075 -0.16327423 -0.58190471 -0.78776332 -390.47451 0 2024000 -390.47451 -390.47451 0.18891963 0.17572488 0.22675056 0.16428345 -390.47451 0 2024100 -390.47451 -390.47451 -0.0069203131 0.025619676 0.0045860708 -0.050966686 -390.47451 0 2024200 -390.47451 -390.47451 0.073852245 0.06943269 0.080417158 0.071706888 -390.47451 0 2024300 -390.47451 -390.47451 -0.097170411 -0.065434986 -0.14233441 -0.083741838 -390.47451 0 2024400 -390.47451 -390.47451 -0.02103547 -0.00356403 -0.02975306 -0.02978932 -390.47451 0 2024500 -390.47451 -390.47451 -0.00022177369 0.00029175698 -0.00029100414 -0.00066607391 -390.47451 0 2024586 -390.47451 -390.47451 -0.0001923179 -0.00030086158 -0.00022768097 -4.841116e-05 -390.47451 0 Loop time of 0.726827 on 1 procs for 1017 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47436716 -390.474511824 -390.474511824 Force two-norm initial, final = 0.175531 4.71409e-07 Force max component initial, final = 0.173648 3.62615e-07 Final line search alpha, max atom move = 1 3.62615e-07 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59334 | 0.59334 | 0.59334 | 0.0 | 81.63 Neigh | 0.027695 | 0.027695 | 0.027695 | 0.0 | 3.81 Comm | 0.025201 | 0.025201 | 0.025201 | 0.0 | 3.47 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.15 Other | | 0.07928 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024586 -390.46665 -390.46665 34.437909 14.433691 0.55253969 88.327497 -390.46665 0 2024600 -390.46667 -390.46667 -13.990907 -3.240451 -35.121919 -3.6103502 -390.46667 0 2024700 -390.4667 -390.4667 16.416773 17.434326 14.965811 16.850182 -390.4667 0 2024800 -390.4667 -390.4667 -0.070678759 -0.069931084 -0.16082286 0.018717668 -390.4667 0 2024900 -390.4667 -390.4667 0.080524307 0.021005866 0.096582707 0.12398435 -390.4667 0 2025000 -390.4667 -390.4667 -0.027667454 0.069182026 -0.18672959 0.034545206 -390.4667 0 2025100 -390.4667 -390.4667 -0.006690235 -0.0038383761 -0.010963309 -0.0052690198 -390.4667 0 2025200 -390.4667 -390.4667 -0.0016123314 0.0017617063 -0.012463118 0.0058644171 -390.4667 0 2025234 -390.4667 -390.4667 -0.0093915442 -0.011127456 -0.028352944 0.011305767 -390.4667 0 Loop time of 0.482664 on 1 procs for 648 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466654221 -390.466703337 -390.466703337 Force two-norm initial, final = 0.108417 3.96286e-05 Force max component initial, final = 0.10645 3.41736e-05 Final line search alpha, max atom move = 1 3.41736e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39526 | 0.39526 | 0.39526 | 0.0 | 81.89 Neigh | 0.0159 | 0.0159 | 0.0159 | 0.0 | 3.29 Comm | 0.016707 | 0.016707 | 0.016707 | 0.0 | 3.46 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.14 Other | | 0.05399 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025234 -390.46088 -390.46088 -50.696799 -143.55087 -17.750117 9.2105931 -390.46088 0 2025300 -390.46102 -390.46102 1.132074 1.8883751 -0.077409302 1.5852563 -390.46102 0 2025400 -390.46102 -390.46102 0.086038575 -0.041597875 0.35531414 -0.055600538 -390.46102 0 2025500 -390.46102 -390.46102 -0.11907874 -0.22236239 -0.023813175 -0.11106067 -390.46102 0 2025600 -390.46102 -390.46102 -8.5763474e-05 -0.00025812552 3.8022815e-05 -3.7187713e-05 -390.46102 0 2025700 -390.46102 -390.46102 0.00025981586 0.00032121526 0.00019322486 0.00026500744 -390.46102 0 2025800 -390.46102 -390.46102 4.6626643e-05 4.5724743e-05 6.5736151e-05 2.8419035e-05 -390.46102 0 2025900 -390.46102 -390.46102 7.1643275e-06 -2.629989e-06 1.4146438e-05 9.9765335e-06 -390.46102 0 2026000 -390.46102 -390.46102 -1.6684354e-06 -7.0335759e-07 -3.5047147e-06 -7.9723402e-07 -390.46102 0 2026100 -390.46102 -390.46102 2.5693011e-08 8.7451731e-08 -1.8659603e-07 1.7622333e-07 -390.46102 0 2026191 -390.46102 -390.46102 1.2028657e-08 1.0888518e-08 1.3495425e-08 1.170203e-08 -390.46102 0 Loop time of 0.708764 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460875997 -390.461018314 -390.461018314 Force two-norm initial, final = 0.178524 2.65919e-11 Force max component initial, final = 0.173015 1.62634e-11 Final line search alpha, max atom move = 1 1.62634e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59742 | 0.59742 | 0.59742 | 0.0 | 84.29 Neigh | 0.0062749 | 0.0062749 | 0.0062749 | 0.0 | 0.89 Comm | 0.023702 | 0.023702 | 0.023702 | 0.0 | 3.34 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.15 Other | | 0.08015 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026191 -390.46001 -390.46001 -81.619441 -201.69672 -27.274759 -15.886841 -390.46001 0 2026200 -390.46029 -390.46029 43.25821 89.155167 -37.456304 78.075766 -390.46029 0 2026300 -390.46036 -390.46036 0.88106573 2.5608233 -2.781826 2.8641999 -390.46036 0 2026400 -390.46036 -390.46036 -0.043865317 0.30765657 -0.69447823 0.25522572 -390.46036 0 2026500 -390.46036 -390.46036 -0.011412099 0.23663111 -0.28309151 0.012224102 -390.46036 0 2026600 -390.46036 -390.46036 -0.059771188 0.019642206 -0.082781234 -0.11617454 -390.46036 0 2026700 -390.46036 -390.46036 -0.13648922 -0.20554456 -0.18048243 -0.023440657 -390.46036 0 2026756 -390.46036 -390.46036 0.0084543046 -0.040521834 0.034552467 0.031332281 -390.46036 0 Loop time of 0.429093 on 1 procs for 565 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460011631 -390.460362327 -390.460362327 Force two-norm initial, final = 0.252129 7.57775e-05 Force max component initial, final = 0.243075 4.88414e-05 Final line search alpha, max atom move = 1 4.88414e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34993 | 0.34993 | 0.34993 | 0.0 | 81.55 Neigh | 0.015835 | 0.015835 | 0.015835 | 0.0 | 3.69 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 3.47 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.14 Other | | 0.04772 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026756 -390.46631 -390.46631 -81.580744 -182.71999 -32.184386 -29.83786 -390.46631 0 2026800 -390.46677 -390.46677 -4.559064 4.0882243 -23.970501 6.2050851 -390.46677 0 2026900 -390.4668 -390.4668 -1.0417443 -1.4814228 -4.7291494 3.0853393 -390.4668 0 2027000 -390.4668 -390.4668 0.84823334 1.292266 0.77650474 0.47592926 -390.4668 0 2027100 -390.46681 -390.46681 -0.61722769 -0.035399045 -1.1688486 -0.6474354 -390.46681 0 2027200 -390.46681 -390.46681 0.018306804 -0.043728592 0.05305509 0.045593915 -390.46681 0 2027300 -390.46681 -390.46681 0.033006712 0.026024708 0.01944377 0.053551659 -390.46681 0 2027400 -390.46681 -390.46681 -0.0062915648 -0.0069894605 -0.0073720886 -0.0045131453 -390.46681 0 2027420 -390.46681 -390.46681 0.00263884 0.0093663612 0.00062451909 -0.0020743602 -390.46681 0 Loop time of 0.48183 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466313651 -390.46680515 -390.46680515 Force two-norm initial, final = 0.237291 1.20749e-05 Force max component initial, final = 0.220166 1.12868e-05 Final line search alpha, max atom move = 1 1.12868e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39403 | 0.39403 | 0.39403 | 0.0 | 81.78 Neigh | 0.01863 | 0.01863 | 0.01863 | 0.0 | 3.87 Comm | 0.016752 | 0.016752 | 0.016752 | 0.0 | 3.48 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.14 Other | | 0.05163 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2027420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027420 -390.47798 -390.47798 -35.102565 -97.365189 -22.405631 14.463124 -390.47798 0 2027500 -390.47843 -390.47843 5.2711118 -0.74236858 8.6633137 7.8923901 -390.47843 0 2027600 -390.47843 -390.47843 -0.20122181 0.16447142 -0.017784665 -0.7503522 -390.47843 0 2027700 -390.47843 -390.47843 0.68493813 0.88691477 0.86322849 0.30467114 -390.47843 0 2027797 -390.47843 -390.47843 -0.079891 -0.041523292 -0.09094247 -0.10720724 -390.47843 0 Loop time of 0.278459 on 1 procs for 377 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47798231 -390.478428263 -390.478428263 Force two-norm initial, final = 0.139163 0.000177308 Force max component initial, final = 0.117294 0.000129136 Final line search alpha, max atom move = 1 0.000129136 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22738 | 0.22738 | 0.22738 | 0.0 | 81.66 Neigh | 0.010804 | 0.010804 | 0.010804 | 0.0 | 3.88 Comm | 0.0097053 | 0.0097053 | 0.0097053 | 0.0 | 3.49 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.16 Other | | 0.03008 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2027797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027797 -390.49205 -390.49205 -45.237517 -56.289332 -27.135754 -52.287465 -390.49205 0 2027800 -390.49214 -390.49214 -229.28199 -220.75641 -305.11481 -161.97474 -390.49214 0 2027900 -390.4925 -390.4925 5.0253326 5.7087538 6.3027595 3.0644845 -390.4925 0 2028000 -390.4925 -390.4925 -0.11612733 -0.12966884 -0.11657943 -0.10213371 -390.4925 0 2028100 -390.4925 -390.4925 -0.069664697 -0.060864544 0.0023819607 -0.15051151 -390.4925 0 2028200 -390.4925 -390.4925 5.5547274e-05 0.069157815 -0.021642556 -0.047348618 -390.4925 0 2028239 -390.4925 -390.4925 0.011259631 0.0076744662 0.0048340153 0.02127041 -390.4925 0 Loop time of 0.330798 on 1 procs for 442 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492045058 -390.492498904 -390.492498904 Force two-norm initial, final = 0.119617 3.3384e-05 Force max component initial, final = 0.0678047 2.56211e-05 Final line search alpha, max atom move = 1 2.56211e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26475 | 0.26475 | 0.26475 | 0.0 | 80.03 Neigh | 0.018644 | 0.018644 | 0.018644 | 0.0 | 5.64 Comm | 0.011711 | 0.011711 | 0.011711 | 0.0 | 3.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.16 Other | | 0.03508 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2028239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028239 -390.50458 -390.50458 -28.638694 -14.377658 -25.532239 -46.006186 -390.50458 0 2028300 -390.50492 -390.50492 -0.32802327 -0.88021714 -1.186849 1.0829963 -390.50492 0 2028400 -390.50493 -390.50493 -1.0672936 -0.31104793 -1.2692886 -1.6215443 -390.50493 0 2028500 -390.50493 -390.50493 0.049657493 -0.070625173 -0.41048934 0.63008699 -390.50493 0 2028600 -390.50493 -390.50493 -0.49359305 -0.35493436 -0.40943223 -0.71641256 -390.50493 0 2028700 -390.50493 -390.50493 0.0025081753 0.010757875 -0.0044209592 0.0011876102 -390.50493 0 2028800 -390.50493 -390.50493 -0.00012914594 -0.025524709 0.018486544 0.006650727 -390.50493 0 2028900 -390.50493 -390.50493 0.0043842162 0.0068512923 0.0028277996 0.0034735567 -390.50493 0 2029000 -390.50493 -390.50493 -0.0028073311 -0.0034954264 -0.002988804 -0.0019377629 -390.50493 0 2029100 -390.50493 -390.50493 -0.00011360857 -0.00034257843 0.00018396868 -0.00018221596 -390.50493 0 2029200 -390.50493 -390.50493 -4.9210495e-05 1.8757535e-05 -0.00013458506 -3.1803963e-05 -390.50493 0 2029300 -390.50493 -390.50493 -6.3365031e-05 -6.1824013e-05 -4.7925719e-05 -8.034536e-05 -390.50493 0 2029400 -390.50493 -390.50493 6.2273259e-08 -3.2791288e-07 4.0838845e-07 1.0634421e-07 -390.50493 0 2029500 -390.50493 -390.50493 -2.179838e-08 -2.8534797e-08 -1.5968826e-08 -2.0891518e-08 -390.50493 0 2029574 -390.50493 -390.50493 2.6695747e-08 2.0602518e-08 2.6151131e-08 3.3333593e-08 -390.50493 0 Loop time of 1.00042 on 1 procs for 1335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504579059 -390.504929681 -390.504929681 Force two-norm initial, final = 0.0870513 5.70134e-11 Force max component initial, final = 0.0554131 4.01497e-11 Final line search alpha, max atom move = 1 4.01497e-11 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8256 | 0.8256 | 0.8256 | 0.0 | 82.53 Neigh | 0.026432 | 0.026432 | 0.026432 | 0.0 | 2.64 Comm | 0.034339 | 0.034339 | 0.034339 | 0.0 | 3.43 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.03 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.15 Other | | 0.1123 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029574 -390.51286 -390.51286 -34.069566 3.9851076 -20.479162 -85.714644 -390.51286 0 2029600 -390.51306 -390.51306 5.1951715 -12.858706 -0.29194362 28.736164 -390.51306 0 2029700 -390.51311 -390.51311 0.80907767 1.1932855 1.200839 0.033108498 -390.51311 0 2029800 -390.51311 -390.51311 -0.22133262 -0.49662292 0.08469782 -0.25207276 -390.51311 0 2029900 -390.51311 -390.51311 0.0086966704 0.0056351461 0.052800848 -0.032345983 -390.51311 0 2030000 -390.51311 -390.51311 0.019192268 -0.0023727896 0.019172289 0.040777303 -390.51311 0 2030100 -390.51311 -390.51311 -0.0040445739 0.041065947 -0.053617706 0.00041803689 -390.51311 0 2030117 -390.51311 -390.51311 -0.022387587 -0.02924617 -0.014479781 -0.02343681 -390.51311 0 Loop time of 0.413348 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512864765 -390.513109643 -390.513109643 Force two-norm initial, final = 0.113066 4.8882e-05 Force max component initial, final = 0.103231 3.52165e-05 Final line search alpha, max atom move = 1 3.52165e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32609 | 0.32609 | 0.32609 | 0.0 | 78.89 Neigh | 0.028597 | 0.028597 | 0.028597 | 0.0 | 6.92 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 3.57 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.14 Other | | 0.04323 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030117 -390.51527 -390.51527 0.78805513 36.945762 -4.6963746 -29.885222 -390.51527 0 2030200 -390.51528 -390.51528 0.40054377 -0.079116175 0.27009277 1.0106547 -390.51528 0 2030300 -390.51528 -390.51528 0.1124624 0.63294483 -0.052500713 -0.24305691 -390.51528 0 2030400 -390.51528 -390.51528 -0.25068651 -0.14418275 -0.39714051 -0.21073627 -390.51528 0 2030500 -390.51528 -390.51528 0.0092274891 0.0027690638 0.021552179 0.0033612244 -390.51528 0 2030600 -390.51528 -390.51528 0.0039464347 0.0091917511 0.0051069413 -0.0024593884 -390.51528 0 2030700 -390.51528 -390.51528 0.00038797892 0.00061869709 0.0019236851 -0.0013784455 -390.51528 0 2030720 -390.51528 -390.51528 0.0024956748 0.0018812764 0.0023767919 0.0032289561 -390.51528 0 Loop time of 0.442605 on 1 procs for 603 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515268324 -390.515275408 -390.515275408 Force two-norm initial, final = 0.0576369 6.01052e-06 Force max component initial, final = 0.0444909 3.8886e-06 Final line search alpha, max atom move = 1 3.8886e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37297 | 0.37297 | 0.37297 | 0.0 | 84.27 Neigh | 0.0047929 | 0.0047929 | 0.0047929 | 0.0 | 1.08 Comm | 0.014654 | 0.014654 | 0.014654 | 0.0 | 3.31 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.15 Other | | 0.04941 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14462 Ave neighs/atom = 124.672 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030720 -390.50654 -390.50654 7.3743593 36.892856 6.695009 -21.464787 -390.50654 0 2030800 -390.50672 -390.50672 -0.25951935 -0.52455632 -0.18431055 -0.069691164 -390.50672 0 2030900 -390.50672 -390.50672 0.00014999441 0.0016607107 0.0010193327 -0.0022300602 -390.50672 0 2031000 -390.50672 -390.50672 -0.0028166208 -0.0031775551 -0.0036349773 -0.0016373299 -390.50672 0 2031100 -390.50672 -390.50672 -5.3548312e-05 0.0014570573 -0.001385403 -0.00023229932 -390.50672 0 2031198 -390.50672 -390.50672 1.4427509e-05 1.9447295e-05 2.2098325e-05 1.7369072e-06 -390.50672 0 Loop time of 0.328028 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506535846 -390.506719991 -390.506719991 Force two-norm initial, final = 0.0685015 3.7924e-08 Force max component initial, final = 0.0444269 2.66113e-08 Final line search alpha, max atom move = 1 2.66113e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27604 | 0.27604 | 0.27604 | 0.0 | 84.15 Neigh | 0.0052781 | 0.0052781 | 0.0052781 | 0.0 | 1.61 Comm | 0.010844 | 0.010844 | 0.010844 | 0.0 | 3.31 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.14 Other | | 0.03532 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031198 -390.48641 -390.48641 47.93403 56.325912 24.146236 63.329941 -390.48641 0 2031200 -390.48649 -390.48649 0.26890424 -91.222295 220.62071 -128.5917 -390.48649 0 2031300 -390.48726 -390.48726 -1.2599329 1.1675885 -5.3707794 0.42339226 -390.48726 0 2031400 -390.48727 -390.48727 0.24024593 -0.62425064 -0.12668553 1.471674 -390.48727 0 2031500 -390.48727 -390.48727 -0.15587686 -0.12520951 -0.15655038 -0.18587069 -390.48727 0 2031600 -390.48727 -390.48727 -0.015795311 -0.10342355 -0.041232983 0.097270599 -390.48727 0 2031700 -390.48727 -390.48727 0.0039136065 0.0073804566 0.014534412 -0.010174049 -390.48727 0 2031800 -390.48727 -390.48727 0.0045687953 0.0047586407 0.011172292 -0.0022245465 -390.48727 0 2031900 -390.48727 -390.48727 -4.4925724e-05 -4.7463094e-06 -0.00016579054 3.5759673e-05 -390.48727 0 2032000 -390.48727 -390.48727 1.6033324e-06 1.7398677e-06 1.3261672e-06 1.7439621e-06 -390.48727 0 2032100 -390.48727 -390.48727 1.4001132e-08 -8.4728552e-08 3.320946e-08 9.3522488e-08 -390.48727 0 2032200 -390.48727 -390.48727 2.4480992e-09 1.8324291e-09 6.4895296e-09 -9.7766116e-10 -390.48727 0 2032300 -390.48727 -390.48727 6.2245151e-09 1.1944038e-08 3.4648427e-09 3.2646645e-09 -390.48727 0 2032367 -390.48727 -390.48727 -1.0546499e-09 -1.8743573e-09 -5.5095812e-10 -7.3863417e-10 -390.48727 0 Loop time of 0.861614 on 1 procs for 1169 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486406768 -390.487268893 -390.487268893 Force two-norm initial, final = 0.14474 2.66142e-12 Force max component initial, final = 0.0762644 2.25749e-12 Final line search alpha, max atom move = 1 2.25749e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72756 | 0.72756 | 0.72756 | 0.0 | 84.44 Neigh | 0.0089719 | 0.0089719 | 0.0089719 | 0.0 | 1.04 Comm | 0.028458 | 0.028458 | 0.028458 | 0.0 | 3.30 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.15 Other | | 0.09513 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2032367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032367 -390.45715 -390.45715 137.86833 94.108191 59.157279 260.33952 -390.45715 0 2032400 -390.45947 -390.45947 38.529759 28.211009 102.37455 -14.996282 -390.45947 0 2032500 -390.45985 -390.45985 5.8397638 11.166779 13.836965 -7.4844528 -390.45985 0 2032600 -390.45991 -390.45991 2.2548193 -5.6465893 7.8401643 4.570883 -390.45991 0 2032700 -390.45991 -390.45991 1.4999214 0.44210859 -0.32157707 4.3792326 -390.45991 0 2032800 -390.45991 -390.45991 -0.24991334 -0.35723106 -0.44539173 0.052882771 -390.45991 0 2032900 -390.45991 -390.45991 -0.20072617 -0.23708874 -0.19760052 -0.16748926 -390.45991 0 2033000 -390.45991 -390.45991 0.059236677 0.06208892 -0.00098851121 0.11660962 -390.45991 0 2033100 -390.45991 -390.45991 0.059980481 0.065565436 0.054388307 0.059987701 -390.45991 0 2033200 -390.45991 -390.45991 -0.0046025057 -0.0057187796 -0.00051924779 -0.0075694896 -390.45991 0 2033300 -390.45991 -390.45991 -0.00015666112 -0.00079874618 0.0018121767 -0.0014834139 -390.45991 0 2033400 -390.45991 -390.45991 -1.1492109e-05 5.2929415e-05 -4.4830638e-05 -4.2575105e-05 -390.45991 0 2033500 -390.45991 -390.45991 -1.5723388e-08 -1.3127117e-07 -1.3811174e-07 2.2221275e-07 -390.45991 0 2033600 -390.45991 -390.45991 3.3566999e-08 -1.0850477e-07 -2.1793231e-07 4.2713808e-07 -390.45991 0 2033629 -390.45991 -390.45991 -1.9029642e-08 -1.5386042e-08 -1.9092929e-08 -2.2609956e-08 -390.45991 0 Loop time of 0.969494 on 1 procs for 1262 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457151502 -390.459914066 -390.459914066 Force two-norm initial, final = 0.3746 4.09998e-11 Force max component initial, final = 0.313549 2.72283e-11 Final line search alpha, max atom move = 1 2.72283e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75917 | 0.75917 | 0.75917 | 0.0 | 78.31 Neigh | 0.075129 | 0.075129 | 0.075129 | 0.0 | 7.75 Comm | 0.034716 | 0.034716 | 0.034716 | 0.0 | 3.58 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.14 Other | | 0.09893 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 214 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2033629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033629 -390.42559 -390.42559 214.38614 133.43054 101.09925 408.62862 -390.42559 0 2033700 -390.4299 -390.4299 56.925323 95.818693 57.902635 17.054642 -390.4299 0 2033800 -390.43017 -390.43017 2.0657879 -1.4121321 -1.7694291 9.3789248 -390.43017 0 2033900 -390.43019 -390.43019 2.6116617 9.6215946 0.92095431 -2.7075638 -390.43019 0 2034000 -390.43019 -390.43019 0.77845328 0.92982895 0.39728743 1.0082435 -390.43019 0 2034100 -390.43019 -390.43019 -0.43115996 -0.47642725 -0.22323863 -0.593814 -390.43019 0 2034200 -390.43019 -390.43019 0.11502459 0.14849281 -0.18869913 0.38528008 -390.43019 0 2034300 -390.43019 -390.43019 0.45528836 0.30421471 0.58080807 0.4808423 -390.43019 0 2034400 -390.43019 -390.43019 0.017050104 0.02421595 -0.0044106079 0.031344971 -390.43019 0 2034500 -390.43019 -390.43019 -0.015797623 -0.036031246 -0.015974048 0.0046124236 -390.43019 0 2034600 -390.43019 -390.43019 0.0029890258 0.0037178237 0.002067485 0.0031817687 -390.43019 0 2034606 -390.43019 -390.43019 0.0050084689 0.0046209344 0.0055112074 0.0048932648 -390.43019 0 Loop time of 0.778132 on 1 procs for 977 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425585014 -390.430194463 -390.430194463 Force two-norm initial, final = 0.566552 1.06118e-05 Force max component initial, final = 0.492323 6.64352e-06 Final line search alpha, max atom move = 1 6.64352e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58063 | 0.58063 | 0.58063 | 0.0 | 74.62 Neigh | 0.089848 | 0.089848 | 0.089848 | 0.0 | 11.55 Comm | 0.029497 | 0.029497 | 0.029497 | 0.0 | 3.79 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.13 Other | | 0.07695 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 239 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034606 -390.39837 -390.39837 200.91964 115.77077 85.35912 401.62903 -390.39837 0 2034700 -390.40222 -390.40222 -2.7357568 -10.531764 -1.6955351 4.0200284 -390.40222 0 2034800 -390.40227 -390.40227 14.136317 35.934273 10.002001 -3.5273229 -390.40227 0 2034900 -390.40229 -390.40229 3.6096268 1.7862388 4.2258824 4.8167592 -390.40229 0 2035000 -390.4023 -390.4023 -4.8467439 -2.2429093 -8.2252133 -4.072109 -390.4023 0 2035100 -390.4023 -390.4023 -0.40504045 -0.16475684 -0.24134622 -0.8090183 -390.4023 0 2035200 -390.4023 -390.4023 0.18270502 0.18704483 0.20931677 0.15175346 -390.4023 0 2035300 -390.4023 -390.4023 0.0089907955 0.039979763 0.0010843854 -0.014091762 -390.4023 0 2035400 -390.40231 -390.40231 -0.13597607 -1.1411684 -0.19432644 0.9275666 -390.40231 0 2035500 -390.40231 -390.40231 0.00040302634 0.10772859 0.012224224 -0.11874373 -390.40231 0 2035600 -390.40231 -390.40231 -0.01839065 -0.0046444932 -0.048921166 -0.0016062905 -390.40231 0 2035700 -390.40231 -390.40231 0.00015086931 0.0015941123 -0.011912611 0.010771106 -390.40231 0 2035723 -390.40231 -390.40231 -0.0003858937 -0.0011142807 -0.00072985029 0.00068644991 -390.40231 0 Loop time of 0.864125 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398366206 -390.402305189 -390.402305189 Force two-norm initial, final = 0.55056 3.16552e-06 Force max component initial, final = 0.484159 1.3438e-06 Final line search alpha, max atom move = 1 1.3438e-06 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65061 | 0.65061 | 0.65061 | 0.0 | 75.29 Neigh | 0.095212 | 0.095212 | 0.095212 | 0.0 | 11.02 Comm | 0.032315 | 0.032315 | 0.032315 | 0.0 | 3.74 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.13 Other | | 0.0847 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 Neighbor list builds = 266 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2035723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035723 -390.37148 -390.37148 219.54917 111.86932 92.491741 454.28644 -390.37148 0 2035800 -390.37542 -390.37542 -88.110798 -32.829667 -102.56569 -128.93703 -390.37542 0 2035900 -390.3756 -390.3756 0.98242412 7.0102251 -0.24989016 -3.8130626 -390.3756 0 2036000 -390.37562 -390.37562 -0.064674678 0.93143543 0.19046619 -1.3159257 -390.37562 0 2036100 -390.37562 -390.37562 0.98494033 1.0238972 0.84214958 1.0887742 -390.37562 0 2036200 -390.37562 -390.37562 -0.068207394 -0.32901066 -0.12580647 0.25019494 -390.37562 0 2036300 -390.37562 -390.37562 -0.056999017 -0.094491785 -0.26303338 0.18652812 -390.37562 0 2036400 -390.37562 -390.37562 -0.019910202 -0.084985791 0.012666659 0.012588526 -390.37562 0 2036500 -390.37562 -390.37562 0.03943444 0.056281667 0.014575172 0.04744648 -390.37562 0 2036600 -390.37562 -390.37562 0.0093412787 0.021005703 0.015797055 -0.0087789218 -390.37562 0 2036700 -390.37562 -390.37562 0.0022298219 0.0065808998 -0.0029964171 0.0031049831 -390.37562 0 2036792 -390.37562 -390.37562 -4.6366515e-07 1.4765585e-06 -1.2450975e-05 9.5834209e-06 -390.37562 0 Loop time of 0.816163 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.3714821 -390.375619118 -390.375619118 Force two-norm initial, final = 0.609514 6.79635e-08 Force max component initial, final = 0.547825 1.90801e-08 Final line search alpha, max atom move = 1 1.90801e-08 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63533 | 0.63533 | 0.63533 | 0.0 | 77.84 Neigh | 0.065652 | 0.065652 | 0.065652 | 0.0 | 8.04 Comm | 0.029613 | 0.029613 | 0.029613 | 0.0 | 3.63 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.14 Other | | 0.08425 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036792 -390.34878 -390.34878 218.74769 123.91649 93.872849 438.45374 -390.34878 0 2036800 -390.35101 -390.35101 265.9413 -303.12732 583.95311 516.99812 -390.35101 0 2036900 -390.35259 -390.35259 -11.933178 -10.508706 -12.145834 -13.144993 -390.35259 0 2037000 -390.35265 -390.35265 2.7605805 7.2328937 5.9956964 -4.9468486 -390.35265 0 2037100 -390.35267 -390.35267 1.3608915 2.6131015 1.2226632 0.24690976 -390.35267 0 2037200 -390.35268 -390.35268 0.37488308 -0.56832313 0.66151991 1.0314525 -390.35268 0 2037300 -390.35268 -390.35268 -0.45208098 -0.37281585 -0.72908302 -0.25434408 -390.35268 0 2037400 -390.35268 -390.35268 -0.84176956 -1.5811067 -0.48748429 -0.45671768 -390.35268 0 2037500 -390.35268 -390.35268 0.006823745 0.02072947 0.0039128338 -0.0041710689 -390.35268 0 2037589 -390.35268 -390.35268 0.11679055 0.096538072 0.15677792 0.097055651 -390.35268 0 Loop time of 0.642158 on 1 procs for 797 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348783083 -390.352684131 -390.352684131 Force two-norm initial, final = 0.593953 0.000251711 Force max component initial, final = 0.528955 0.000189211 Final line search alpha, max atom move = 1 0.000189211 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45868 | 0.45868 | 0.45868 | 0.0 | 71.43 Neigh | 0.095544 | 0.095544 | 0.095544 | 0.0 | 14.88 Comm | 0.025443 | 0.025443 | 0.025443 | 0.0 | 3.96 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.12 Other | | 0.06156 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 254 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037589 -390.33079 -390.33079 171.14108 53.096061 73.520474 386.8067 -390.33079 0 2037600 -390.33294 -390.33294 13.355782 81.143653 15.237711 -56.314017 -390.33294 0 2037700 -390.33365 -390.33365 7.2562918 14.432079 5.1657122 2.1710842 -390.33365 0 2037800 -390.33374 -390.33374 -3.9117901 -0.68517196 -4.4633745 -6.5868239 -390.33374 0 2037900 -390.33374 -390.33374 0.76303641 0.62618886 1.1713728 0.49154759 -390.33374 0 2038000 -390.33375 -390.33375 -0.095965904 -0.12305784 -0.14584528 -0.018994593 -390.33375 0 2038100 -390.33375 -390.33375 -0.19707277 0.13491199 0.1433417 -0.86947199 -390.33375 0 2038200 -390.33375 -390.33375 -0.12097038 -0.0943575 -0.14408903 -0.12446461 -390.33375 0 2038300 -390.33375 -390.33375 -0.14818584 -0.13442675 -0.29292569 -0.017205093 -390.33375 0 2038400 -390.33375 -390.33375 0.015383672 0.019457247 0.012102705 0.014591063 -390.33375 0 2038500 -390.33375 -390.33375 -9.992041e-05 -0.0025176232 0.0011278017 0.0010900603 -390.33375 0 2038600 -390.33375 -390.33375 -0.00069263244 -0.00082573536 -0.00075936919 -0.00049279277 -390.33375 0 2038649 -390.33375 -390.33375 0.0003840199 0.0004198347 0.00046902244 0.00026320255 -390.33375 0 Loop time of 0.83138 on 1 procs for 1060 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330790119 -390.333746944 -390.333746944 Force two-norm initial, final = 0.508583 9.12086e-07 Force max component initial, final = 0.466822 5.66222e-07 Final line search alpha, max atom move = 1 5.66222e-07 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63449 | 0.63449 | 0.63449 | 0.0 | 76.32 Neigh | 0.079093 | 0.079093 | 0.079093 | 0.0 | 9.51 Comm | 0.031045 | 0.031045 | 0.031045 | 0.0 | 3.73 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.14 Other | | 0.08536 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 210 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2038649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038649 -390.3145 -390.3145 161.21422 49.601768 81.352252 352.68864 -390.3145 0 2038700 -390.31659 -390.31659 -23.809039 17.712789 -23.822307 -65.317598 -390.31659 0 2038800 -390.31672 -390.31672 -5.050203 -4.6207533 -5.1258815 -5.4039743 -390.31672 0 2038900 -390.31675 -390.31675 3.4028491 2.0990724 3.6133327 4.4961422 -390.31675 0 2039000 -390.31675 -390.31675 -0.08460125 -0.36575894 -0.030880544 0.14283574 -390.31675 0 2039100 -390.31675 -390.31675 -1.4462568 -1.7637698 -1.088585 -1.4864155 -390.31675 0 2039200 -390.31675 -390.31675 0.56918834 -0.21481592 0.51179698 1.4105839 -390.31675 0 2039300 -390.31675 -390.31675 0.067661412 0.1076652 -0.044701831 0.14002087 -390.31675 0 2039400 -390.31675 -390.31675 -0.0020024642 -0.007908934 5.2876676e-05 0.0018486647 -390.31675 0 2039500 -390.31675 -390.31675 0.00048469113 0.00028627642 0.0010220674 0.00014572959 -390.31675 0 2039600 -390.31675 -390.31675 9.2167697e-05 8.9839264e-05 0.00014653582 4.0128002e-05 -390.31675 0 2039700 -390.31675 -390.31675 9.7395352e-08 -3.4583956e-07 3.0579928e-07 3.3222634e-07 -390.31675 0 2039800 -390.31675 -390.31675 1.5554312e-08 2.5219404e-08 4.392033e-09 1.7051498e-08 -390.31675 0 2039840 -390.31675 -390.31675 3.2100046e-08 6.4208338e-08 2.277705e-08 9.314749e-09 -390.31675 0 Loop time of 0.92969 on 1 procs for 1191 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.314498187 -390.316750711 -390.316750711 Force two-norm initial, final = 0.466164 8.4693e-11 Force max component initial, final = 0.425793 7.75422e-11 Final line search alpha, max atom move = 1 7.75422e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70905 | 0.70905 | 0.70905 | 0.0 | 76.27 Neigh | 0.090281 | 0.090281 | 0.090281 | 0.0 | 9.71 Comm | 0.034584 | 0.034584 | 0.034584 | 0.0 | 3.72 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.03 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.14 Other | | 0.09428 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 237 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039840 -390.29993 -390.29993 125.71142 54.856971 23.25534 299.02196 -390.29993 0 2039900 -390.30137 -390.30137 18.019684 28.593604 16.943025 8.522423 -390.30137 0 2040000 -390.30147 -390.30147 -7.089079 -9.848424 -6.7426362 -4.6761768 -390.30147 0 2040100 -390.30149 -390.30149 0.74450847 -2.1928227 1.2543146 3.1720335 -390.30149 0 2040200 -390.30149 -390.30149 -0.53337881 -0.36632293 -0.56566099 -0.66815251 -390.30149 0 2040300 -390.30149 -390.30149 0.97649135 1.3256394 0.89136188 0.7124728 -390.30149 0 2040400 -390.30149 -390.30149 -0.53575919 -3.1474094 -0.10792821 1.64806 -390.30149 0 2040500 -390.30149 -390.30149 -0.015959017 -0.0012598089 -0.011803075 -0.034814167 -390.30149 0 2040600 -390.30149 -390.30149 0.039891469 0.030183331 -0.031146706 0.12063778 -390.30149 0 2040700 -390.30149 -390.30149 -0.12596481 -0.12057731 -0.21064164 -0.046675483 -390.30149 0 2040800 -390.30149 -390.30149 0.0079456469 -0.0020185074 0.021735497 0.0041199511 -390.30149 0 2040900 -390.30149 -390.30149 -0.00019915888 -0.00059702303 -5.3451672e-05 5.2998081e-05 -390.30149 0 2041000 -390.30149 -390.30149 -3.2482807e-06 -0.00011170518 3.7115808e-05 6.4844531e-05 -390.30149 0 2041100 -390.30149 -390.30149 -7.8026453e-07 -2.1407317e-06 -4.329056e-07 2.3284374e-07 -390.30149 0 2041110 -390.30149 -390.30149 -6.0265351e-06 -4.5221787e-06 -1.2806876e-05 -7.5055017e-07 -390.30149 0 Loop time of 0.984421 on 1 procs for 1270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299928573 -390.301490734 -390.301490734 Force two-norm initial, final = 0.389573 1.65152e-08 Force max component initial, final = 0.3611 1.547e-08 Final line search alpha, max atom move = 1 1.547e-08 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74989 | 0.74989 | 0.74989 | 0.0 | 76.18 Neigh | 0.096918 | 0.096918 | 0.096918 | 0.0 | 9.85 Comm | 0.036363 | 0.036363 | 0.036363 | 0.0 | 3.69 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.13 Other | | 0.09973 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 246 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041110 -390.28695 -390.28695 115.81362 70.297122 22.781954 254.36179 -390.28695 0 2041200 -390.28808 -390.28808 -29.987547 -37.120972 -33.27087 -19.570799 -390.28808 0 2041300 -390.28812 -390.28812 2.1896264 -4.5769654 2.4347125 8.7111322 -390.28812 0 2041400 -390.28814 -390.28814 -6.0499702 -10.745606 -5.3207396 -2.0835644 -390.28814 0 2041500 -390.28814 -390.28814 -0.67534694 -0.81708608 -0.58265867 -0.62629608 -390.28814 0 2041600 -390.28814 -390.28814 -0.42059857 -0.33312586 -0.13383608 -0.79483377 -390.28814 0 2041700 -390.28814 -390.28814 -0.34187208 -0.32555268 -0.36179656 -0.33826701 -390.28814 0 2041800 -390.28814 -390.28814 -0.023343278 -0.022761666 -0.045185027 -0.0020831406 -390.28814 0 2041900 -390.28814 -390.28814 -0.01131763 -0.01556846 -0.0027568193 -0.015627612 -390.28814 0 2041998 -390.28814 -390.28814 0.0025401493 -0.0019343201 0.0068230578 0.0027317103 -390.28814 0 Loop time of 0.71568 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286949815 -390.288141764 -390.288141764 Force two-norm initial, final = 0.337616 9.79026e-06 Force max component initial, final = 0.307234 8.24359e-06 Final line search alpha, max atom move = 1 8.24359e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52908 | 0.52908 | 0.52908 | 0.0 | 73.93 Neigh | 0.088046 | 0.088046 | 0.088046 | 0.0 | 12.30 Comm | 0.027209 | 0.027209 | 0.027209 | 0.0 | 3.80 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.12 Other | | 0.07031 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 226 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041998 -390.27645 -390.27645 113.73304 99.709686 28.752252 212.73719 -390.27645 0 2042000 -390.27649 -390.27649 -73.721707 -49.978376 -31.200747 -139.986 -390.27649 0 2042100 -390.2772 -390.2772 -17.532459 -1.4143799 -22.538564 -28.644433 -390.2772 0 2042200 -390.27723 -390.27723 -3.3465752 -0.15465521 -4.3931026 -5.4919677 -390.27723 0 2042300 -390.27724 -390.27724 0.48191602 -0.17124473 0.6015991 1.0153937 -390.27724 0 2042400 -390.27724 -390.27724 0.12484408 0.071132395 0.14380212 0.15959773 -390.27724 0 2042500 -390.27724 -390.27724 -0.10078454 -0.09439258 -0.13627307 -0.071687957 -390.27724 0 2042600 -390.27724 -390.27724 -0.22886593 -0.37920787 -0.15329608 -0.15409383 -390.27724 0 2042700 -390.27724 -390.27724 -0.0027631393 -0.0071982075 0.00066497263 -0.001756183 -390.27724 0 2042800 -390.27724 -390.27724 0.0035505454 0.0082450875 0.002667685 -0.0002611364 -390.27724 0 2042847 -390.27724 -390.27724 -0.0043175116 -0.0052083028 -0.0015794269 -0.0061648049 -390.27724 0 Loop time of 0.645176 on 1 procs for 849 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276453378 -390.277238226 -390.277238226 Force two-norm initial, final = 0.299322 1.04332e-05 Force max component initial, final = 0.257017 7.44798e-06 Final line search alpha, max atom move = 1 7.44798e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50236 | 0.50236 | 0.50236 | 0.0 | 77.86 Neigh | 0.051712 | 0.051712 | 0.051712 | 0.0 | 8.02 Comm | 0.02336 | 0.02336 | 0.02336 | 0.0 | 3.62 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.13 Other | | 0.06674 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042847 -390.26891 -390.26891 116.37146 138.54835 34.352139 176.2139 -390.26891 0 2042900 -390.2694 -390.2694 36.283569 11.950916 46.894005 50.005787 -390.2694 0 2043000 -390.26943 -390.26943 3.3633647 6.0473798 2.5568253 1.4858891 -390.26943 0 2043100 -390.26943 -390.26943 -1.8379094 -3.9722873 -0.91865838 -0.62278247 -390.26943 0 2043200 -390.26943 -390.26943 2.0307061 2.351263 2.222897 1.5179582 -390.26943 0 2043300 -390.26943 -390.26943 -0.056125581 -0.064390533 -0.074122707 -0.029863503 -390.26943 0 2043400 -390.26943 -390.26943 -0.0072539274 -0.011320883 -0.010156466 -0.00028443288 -390.26943 0 2043500 -390.26943 -390.26943 0.0094204772 0.022812208 0.041478885 -0.036029661 -390.26943 0 2043600 -390.26943 -390.26943 0.013623868 0.01189922 0.014289123 0.014683259 -390.26943 0 2043700 -390.26943 -390.26943 0.00027620645 0.004837361 0.00057870552 -0.0045874471 -390.26943 0 2043783 -390.26943 -390.26943 0.00061618839 0.0015935616 -0.00048804693 0.0007430505 -390.26943 0 Loop time of 0.688024 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268906494 -390.26943107 -390.26943107 Force two-norm initial, final = 0.283164 3.15931e-06 Force max component initial, final = 0.212931 1.92574e-06 Final line search alpha, max atom move = 1 1.92574e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54952 | 0.54952 | 0.54952 | 0.0 | 79.87 Neigh | 0.040407 | 0.040407 | 0.040407 | 0.0 | 5.87 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 3.56 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.14 Other | | 0.07243 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14397 ave 14397 max 14397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14397 Ave neighs/atom = 124.112 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043783 -390.26541 -390.26541 103.99258 174.05148 3.5300566 134.3962 -390.26541 0 2043800 -390.26564 -390.26564 -112.82867 -131.88959 -119.50455 -87.091863 -390.26564 0 2043900 -390.26569 -390.26569 2.0357123 3.1686833 0.23798848 2.7004653 -390.26569 0 2044000 -390.2657 -390.2657 1.2922802 1.9796183 0.39795455 1.4992678 -390.2657 0 2044100 -390.2657 -390.2657 1.6584067 4.1758083 -2.3950185 3.1944302 -390.2657 0 2044200 -390.2657 -390.2657 -0.036858119 -0.060222358 -0.043574442 -0.0067775586 -390.2657 0 2044300 -390.2657 -390.2657 0.072330213 0.022695136 0.078320228 0.11597527 -390.2657 0 2044400 -390.2657 -390.2657 -0.020119275 -0.014569426 -0.039100119 -0.0066882789 -390.2657 0 2044500 -390.2657 -390.2657 -0.017442647 -0.03867647 -0.021128196 0.0074767238 -390.2657 0 2044530 -390.2657 -390.2657 -0.00059890619 0.0087288908 -0.010975674 0.00045006499 -390.2657 0 Loop time of 0.548629 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265405157 -390.265701988 -390.265701988 Force two-norm initial, final = 0.270732 1.77489e-05 Force max component initial, final = 0.210351 1.32676e-05 Final line search alpha, max atom move = 1 1.32676e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4387 | 0.4387 | 0.4387 | 0.0 | 79.96 Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 5.69 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 3.53 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.04 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.14 Other | | 0.05836 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044530 -390.26509 -390.26509 0.44853861 -3.0761992 -18.159702 22.581517 -390.26509 0 2044600 -390.2651 -390.2651 1.4437718 1.5649022 1.4779698 1.2884434 -390.2651 0 2044700 -390.2651 -390.2651 0.019480734 -0.086181988 0.0086879209 0.13593627 -390.2651 0 2044800 -390.2651 -390.2651 0.00045717857 0.0076732037 -0.0088489009 0.0025472328 -390.2651 0 2044900 -390.2651 -390.2651 0.0071997388 0.00018918474 0.016537717 0.0048723142 -390.2651 0 2045000 -390.2651 -390.2651 0.0015343751 0.0020700317 0.0011512004 0.0013818931 -390.2651 0 2045100 -390.2651 -390.2651 0.00026522355 0.00038936626 0.00248414 -0.0020778356 -390.2651 0 2045200 -390.2651 -390.2651 0.00059181836 0.0010046573 0.00070233245 6.8465323e-05 -390.2651 0 2045300 -390.2651 -390.2651 -2.3713055e-07 -2.4015337e-05 2.5014881e-06 2.0802457e-05 -390.2651 0 2045400 -390.2651 -390.2651 3.4548936e-08 6.1543714e-08 -2.501406e-07 2.9224369e-07 -390.2651 0 2045459 -390.2651 -390.2651 7.7310918e-10 3.2068485e-10 -7.4731602e-11 2.0733743e-09 -390.2651 0 Loop time of 0.657538 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26509154 -390.265100407 -390.265100407 Force two-norm initial, final = 0.0369476 5.89131e-12 Force max component initial, final = 0.0272948 2.5061e-12 Final line search alpha, max atom move = 1 2.5061e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55323 | 0.55323 | 0.55323 | 0.0 | 84.14 Neigh | 0.0066023 | 0.0066023 | 0.0066023 | 0.0 | 1.00 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 3.37 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.14 Other | | 0.07445 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2045459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045459 -390.26531 -390.26531 0.74335222 13.44617 -3.8999187 -7.3161944 -390.26531 0 2045500 -390.26531 -390.26531 0.57005437 0.4185864 0.97752387 0.31405283 -390.26531 0 2045600 -390.26531 -390.26531 0.058488977 0.055469759 0.079737292 0.040259879 -390.26531 0 2045700 -390.26531 -390.26531 0.1923068 0.43801192 0.37065418 -0.2317457 -390.26531 0 2045800 -390.26531 -390.26531 -0.027075992 -0.026091902 -0.016357538 -0.038778536 -390.26531 0 2045900 -390.26531 -390.26531 0.00093971733 0.00070276028 -0.00079710566 0.0029134974 -390.26531 0 2046000 -390.26531 -390.26531 0.00022300215 0.00016642089 0.00032942186 0.00017316369 -390.26531 0 2046100 -390.26531 -390.26531 0.00017396937 0.00030267183 2.9080374e-05 0.0001901559 -390.26531 0 2046200 -390.26531 -390.26531 -1.2969199e-05 -8.897967e-06 -1.397287e-05 -1.6036759e-05 -390.26531 0 2046300 -390.26531 -390.26531 -2.7581382e-10 5.2020944e-08 3.0730634e-08 -8.357902e-08 -390.26531 0 2046400 -390.26531 -390.26531 -7.4023393e-09 -1.6841049e-08 4.0269339e-09 -9.3929032e-09 -390.26531 0 2046413 -390.26531 -390.26531 -4.7081616e-10 1.0463283e-09 -9.0943766e-10 -1.5493392e-09 -390.26531 0 Loop time of 0.648474 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265312527 -390.265314663 -390.265314663 Force two-norm initial, final = 0.0195415 3.68886e-12 Force max component initial, final = 0.0162528 1.87275e-12 Final line search alpha, max atom move = 1 1.87275e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55028 | 0.55028 | 0.55028 | 0.0 | 84.86 Neigh | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.24 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 3.37 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.14 Other | | 0.07369 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046413 -390.26741 -390.26741 -64.641875 -100.75454 -5.2658402 -87.90524 -390.26741 0 2046500 -390.26755 -390.26755 2.3910001 6.1140534 -1.9250789 2.9840259 -390.26755 0 2046600 -390.26755 -390.26755 -0.50335863 -1.0248418 0.11695832 -0.60219237 -390.26755 0 2046700 -390.26755 -390.26755 -0.44975115 -0.1633864 -0.92741456 -0.25845249 -390.26755 0 2046800 -390.26755 -390.26755 -0.040262425 0.018852659 -0.11655306 -0.023086869 -390.26755 0 2046831 -390.26755 -390.26755 0.035230789 0.036968499 0.029020562 0.039703306 -390.26755 0 Loop time of 0.293911 on 1 procs for 418 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267407718 -390.267553934 -390.267553934 Force two-norm initial, final = 0.165623 8.37977e-05 Force max component initial, final = 0.121784 4.79884e-05 Final line search alpha, max atom move = 1 4.79884e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2486 | 0.2486 | 0.2486 | 0.0 | 84.59 Neigh | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.60 Comm | 0.009959 | 0.009959 | 0.009959 | 0.0 | 3.39 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.15 Other | | 0.03307 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046831 -390.27383 -390.27383 -119.28319 -138.7646 -56.71399 -162.37099 -390.27383 0 2046900 -390.27423 -390.27423 24.293071 18.908581 41.796444 12.174186 -390.27423 0 2047000 -390.27425 -390.27425 -2.3896601 -5.3682977 -0.87058541 -0.93009722 -390.27425 0 2047100 -390.27425 -390.27425 -1.0956605 -1.0523319 -1.2842196 -0.95043002 -390.27425 0 2047200 -390.27425 -390.27425 -0.063294711 -0.05540198 0.059001617 -0.19348377 -390.27425 0 2047300 -390.27425 -390.27425 -0.075933234 -0.037586884 0.052648564 -0.24286138 -390.27425 0 2047400 -390.27425 -390.27425 0.054423833 0.082277136 -0.026496275 0.10749064 -390.27425 0 2047500 -390.27425 -390.27425 -0.019053171 0.011434006 -0.032876202 -0.035717316 -390.27425 0 2047600 -390.27425 -390.27425 0.022378189 0.01952045 0.03353526 0.014078856 -390.27425 0 2047700 -390.27425 -390.27425 0.0038716611 0.0029205776 0.0052256924 0.0034687132 -390.27425 0 2047800 -390.27425 -390.27425 0.0079073658 0.0054257621 0.011700062 0.0065962732 -390.27425 0 2047900 -390.27425 -390.27425 0.00084919267 -0.0015737645 0.0023308594 0.001790483 -390.27425 0 2048000 -390.27425 -390.27425 0.0024375118 0.0052201275 0.0032385639 -0.0011461559 -390.27425 0 2048100 -390.27425 -390.27425 -0.00012322716 0.0027369785 -0.00098224384 -0.0021244161 -390.27425 0 2048200 -390.27425 -390.27425 -0.00015797009 -0.00096011275 -0.00016375006 0.00064995255 -390.27425 0 2048275 -390.27425 -390.27425 0.00011303242 3.989024e-05 -0.00010040791 0.00039961494 -390.27425 0 Loop time of 1.01384 on 1 procs for 1444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273831996 -390.274250177 -390.274250177 Force two-norm initial, final = 0.274723 6.01627e-07 Force max component initial, final = 0.196242 4.82951e-07 Final line search alpha, max atom move = 1 4.82951e-07 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85228 | 0.85228 | 0.85228 | 0.0 | 84.06 Neigh | 0.011212 | 0.011212 | 0.011212 | 0.0 | 1.11 Comm | 0.034396 | 0.034396 | 0.034396 | 0.0 | 3.39 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.03 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.15 Other | | 0.1142 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2048275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048275 -390.28373 -390.28373 -110.28657 -95.047806 -50.545815 -185.2661 -390.28373 0 2048300 -390.28434 -390.28434 -14.416613 0.73067459 -29.467027 -14.513486 -390.28434 0 2048400 -390.28441 -390.28441 -2.6474658 -0.68013624 -3.9064292 -3.3558321 -390.28441 0 2048500 -390.28442 -390.28442 -1.2141539 0.92010827 -2.1860055 -2.3765646 -390.28442 0 2048600 -390.28442 -390.28442 0.90412509 2.5693855 0.29145026 -0.14846047 -390.28442 0 2048700 -390.28442 -390.28442 0.95921085 0.58891494 1.2266573 1.0620603 -390.28442 0 2048800 -390.28442 -390.28442 0.13274373 -0.039839543 0.22364722 0.21442351 -390.28442 0 2048900 -390.28442 -390.28442 -0.71641221 -1.0267232 -0.64404338 -0.47847008 -390.28442 0 2049000 -390.28442 -390.28442 -0.41438642 -0.49947135 -0.34139209 -0.40229581 -390.28442 0 2049100 -390.28442 -390.28442 0.046782921 0.0091601561 0.039580226 0.091608379 -390.28442 0 2049200 -390.28442 -390.28442 -0.037312712 -0.035259377 -0.036146253 -0.040532505 -390.28442 0 2049300 -390.28442 -390.28442 0.014719762 -0.00024728437 0.037448435 0.0069581355 -390.28442 0 2049400 -390.28442 -390.28442 -0.0070760233 -0.02922479 0.0039109475 0.0040857726 -390.28442 0 2049500 -390.28442 -390.28442 -0.0038265822 -0.0065204094 0.0014424714 -0.0064018086 -390.28442 0 2049600 -390.28442 -390.28442 -0.00012299274 -0.00011623075 -0.00021949199 -3.3255485e-05 -390.28442 0 2049700 -390.28442 -390.28442 -1.5250124e-06 -3.5925643e-06 1.5869683e-06 -2.5694411e-06 -390.28442 0 2049800 -390.28442 -390.28442 2.1621155e-07 2.7453472e-07 1.3417469e-07 2.3992524e-07 -390.28442 0 2049849 -390.28442 -390.28442 1.9093252e-09 2.1319811e-09 1.6853978e-09 1.9105969e-09 -390.28442 0 Loop time of 1.09248 on 1 procs for 1574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.2837324 -390.284424949 -390.284424949 Force two-norm initial, final = 0.270527 9.55881e-12 Force max component initial, final = 0.223881 2.64515e-12 Final line search alpha, max atom move = 1 2.64515e-12 Iterations, force evaluations = 1574 3148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90946 | 0.90946 | 0.90946 | 0.0 | 83.25 Neigh | 0.022703 | 0.022703 | 0.022703 | 0.0 | 2.08 Comm | 0.037423 | 0.037423 | 0.037423 | 0.0 | 3.43 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.03 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.15 Other | | 0.121 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14433 Ave neighs/atom = 124.422 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2049849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049849 -390.29644 -390.29644 -107.63875 -62.294528 -44.147069 -216.47466 -390.29644 0 2049900 -390.29734 -390.29734 0.98385808 -8.2335846 7.7823491 3.4028097 -390.29734 0 2050000 -390.29741 -390.29741 5.9320017 -4.5044147 9.8604278 12.439992 -390.29741 0 2050100 -390.29742 -390.29742 4.7052433 6.1166716 5.5472176 2.4518405 -390.29742 0 2050200 -390.29743 -390.29743 0.25808807 0.2791317 0.27394758 0.22118493 -390.29743 0 2050300 -390.29743 -390.29743 -0.12117986 -0.18204414 -0.13025101 -0.051244423 -390.29743 0 2050400 -390.29743 -390.29743 -0.27367436 -0.31289968 -0.2408074 -0.267316 -390.29743 0 2050500 -390.29743 -390.29743 0.16461644 0.12713309 0.039001351 0.32771487 -390.29743 0 2050600 -390.29743 -390.29743 0.15069311 -0.086806453 0.24546265 0.29342315 -390.29743 0 2050700 -390.29743 -390.29743 0.0016530106 0.0011147857 0.0017386062 0.0021056397 -390.29743 0 2050800 -390.29743 -390.29743 0.00091413985 0.00090849539 0.00034584547 0.0014880787 -390.29743 0 2050900 -390.29743 -390.29743 0.0017195643 0.0053707912 -0.0016590901 0.0014469917 -390.29743 0 2051000 -390.29743 -390.29743 1.2771913e-05 -0.00036615511 0.00048197238 -7.7501534e-05 -390.29743 0 2051100 -390.29743 -390.29743 1.381843e-06 -2.0155921e-07 2.1940714e-06 2.153017e-06 -390.29743 0 2051149 -390.29743 -390.29743 1.1612966e-06 2.0965084e-06 2.0305882e-06 -6.4320699e-07 -390.29743 0 Loop time of 0.927952 on 1 procs for 1300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.296442631 -390.297427684 -390.297427684 Force two-norm initial, final = 0.293107 3.63957e-09 Force max component initial, final = 0.261547 2.53251e-09 Final line search alpha, max atom move = 1 2.53251e-09 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76338 | 0.76338 | 0.76338 | 0.0 | 82.27 Neigh | 0.028748 | 0.028748 | 0.028748 | 0.0 | 3.10 Comm | 0.032595 | 0.032595 | 0.032595 | 0.0 | 3.51 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.03 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.15 Other | | 0.1016 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14449 ave 14449 max 14449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14449 Ave neighs/atom = 124.56 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051149 -390.31147 -390.31147 -102.02044 -34.355644 -37.956224 -233.74945 -390.31147 0 2051200 -390.31267 -390.31267 -4.7345622 -19.591202 11.520566 -6.1330509 -390.31267 0 2051300 -390.31274 -390.31274 -16.045088 -14.068691 -18.881036 -15.185538 -390.31274 0 2051400 -390.31277 -390.31277 -4.3546247 -3.4726174 -5.116511 -4.4747458 -390.31277 0 2051500 -390.31277 -390.31277 0.89950471 0.53722663 0.97554407 1.1857434 -390.31277 0 2051600 -390.31277 -390.31277 -0.59226578 -0.75034126 -0.35691563 -0.66954046 -390.31277 0 2051700 -390.31277 -390.31277 0.02636301 -0.046827605 0.042193293 0.083723343 -390.31277 0 2051800 -390.31277 -390.31277 0.017616971 0.0085011288 0.0046884495 0.039661336 -390.31277 0 2051900 -390.31277 -390.31277 0.0037348324 -0.0040831884 0.0091418551 0.0061458304 -390.31277 0 2052000 -390.31277 -390.31277 0.0012507217 0.005874278 0.002925817 -0.00504793 -390.31277 0 2052100 -390.31277 -390.31277 0.00067407327 0.0011826082 -0.00065766655 0.0014972782 -390.31277 0 2052200 -390.31277 -390.31277 0.0010870064 0.00097600713 0.0013185353 0.00096647689 -390.31277 0 2052300 -390.31277 -390.31277 -0.00074771353 -0.0011439395 -0.00074784954 -0.00035135153 -390.31277 0 2052400 -390.31277 -390.31277 -0.00017064573 -0.00028994445 -9.216259e-05 -0.00012983013 -390.31277 0 2052500 -390.31277 -390.31277 -2.4587739e-05 -5.1396675e-05 -2.6959597e-05 4.5930549e-06 -390.31277 0 2052600 -390.31277 -390.31277 -3.9046706e-06 -4.479087e-06 -3.8146062e-06 -3.4203186e-06 -390.31277 0 2052671 -390.31277 -390.31277 -6.7012267e-09 -6.4314816e-09 -5.2542516e-09 -8.4179468e-09 -390.31277 0 Loop time of 1.07168 on 1 procs for 1522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.311472702 -390.312770016 -390.312770016 Force two-norm initial, final = 0.308627 2.13416e-11 Force max component initial, final = 0.282359 1.01689e-11 Final line search alpha, max atom move = 1 1.01689e-11 Iterations, force evaluations = 1522 3044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88378 | 0.88378 | 0.88378 | 0.0 | 82.47 Neigh | 0.031382 | 0.031382 | 0.031382 | 0.0 | 2.93 Comm | 0.037153 | 0.037153 | 0.037153 | 0.0 | 3.47 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.03 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.14 Other | | 0.1175 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2052671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052671 -390.32842 -390.32842 -113.00543 -23.506705 -63.839854 -251.66973 -390.32842 0 2052700 -390.3299 -390.3299 -143.47233 -88.505087 -148.80477 -193.10714 -390.3299 0 2052800 -390.33004 -390.33004 25.656972 23.071737 31.805299 22.09388 -390.33004 0 2052900 -390.33006 -390.33006 9.3365598 -3.7096057 4.9042719 26.815013 -390.33006 0 2053000 -390.33007 -390.33007 -1.0867865 -1.8807611 -1.3203855 -0.059212877 -390.33007 0 2053100 -390.33007 -390.33007 -0.559733 -0.19254005 -0.89418597 -0.59247298 -390.33007 0 2053200 -390.33007 -390.33007 0.3124035 0.52637185 0.55693327 -0.14609463 -390.33007 0 2053300 -390.33007 -390.33007 0.043052719 -0.06514348 0.09359072 0.10071092 -390.33007 0 2053400 -390.33007 -390.33007 -0.079027371 0.051679548 -0.17589997 -0.1128617 -390.33007 0 2053500 -390.33007 -390.33007 0.015871262 0.0301262 -0.0068895882 0.024377174 -390.33007 0 2053600 -390.33007 -390.33007 0.0021191882 0.010879224 -0.0020066176 -0.0025150416 -390.33007 0 2053700 -390.33007 -390.33007 0.00052162807 0.00089278324 -0.00059048324 0.0012625842 -390.33007 0 2053800 -390.33007 -390.33007 2.1310749e-06 2.4403795e-06 2.1651894e-06 1.7876559e-06 -390.33007 0 2053900 -390.33007 -390.33007 -1.6369932e-10 -5.1944051e-09 4.4560539e-09 2.4725332e-10 -390.33007 0 2053950 -390.33007 -390.33007 -2.5540086e-08 -5.1560665e-08 -3.111031e-08 6.0507151e-09 -390.33007 0 Loop time of 0.947248 on 1 procs for 1279 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.328423176 -390.330068614 -390.330068614 Force two-norm initial, final = 0.33691 7.37107e-11 Force max component initial, final = 0.303936 6.22501e-11 Final line search alpha, max atom move = 1 6.22501e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77129 | 0.77129 | 0.77129 | 0.0 | 81.42 Neigh | 0.037171 | 0.037171 | 0.037171 | 0.0 | 3.92 Comm | 0.033123 | 0.033123 | 0.033123 | 0.0 | 3.50 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.15 Other | | 0.104 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14457 Ave neighs/atom = 124.629 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2053950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053950 -390.34747 -390.34747 -139.95534 -17.682893 -89.843566 -312.33958 -390.34747 0 2054000 -390.34956 -390.34956 -7.2469455 -9.1602718 -7.084389 -5.4961758 -390.34956 0 2054100 -390.34968 -390.34968 20.578631 36.806468 14.299543 10.629881 -390.34968 0 2054200 -390.3497 -390.3497 -1.7862949 3.5118961 -9.90265 1.031869 -390.3497 0 2054300 -390.3497 -390.3497 -0.49511272 -0.38157807 -0.74159784 -0.36216225 -390.3497 0 2054400 -390.3497 -390.3497 0.97491658 1.178738 -0.51381458 2.2598263 -390.3497 0 2054500 -390.3497 -390.3497 1.5364017 1.746364 1.7928442 1.0699969 -390.3497 0 2054565 -390.3497 -390.3497 -0.046499835 -0.033318233 -0.032415743 -0.073765529 -390.3497 0 Loop time of 0.490287 on 1 procs for 615 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.347465537 -390.349703503 -390.349703503 Force two-norm initial, final = 0.416445 0.000118144 Force max component initial, final = 0.377117 8.90683e-05 Final line search alpha, max atom move = 1 8.90683e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38189 | 0.38189 | 0.38189 | 0.0 | 77.89 Neigh | 0.037049 | 0.037049 | 0.037049 | 0.0 | 7.56 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 3.67 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.14 Other | | 0.05254 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14465 ave 14465 max 14465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14465 Ave neighs/atom = 124.698 Neighbor list builds = 89 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054565 -390.36931 -390.36931 -295.76637 -158.85158 -116.55837 -611.88917 -390.36931 0 2054600 -390.37445 -390.37445 -29.788473 39.394064 -33.253773 -95.505711 -390.37445 0 2054700 -390.37497 -390.37497 -2.8952282 -9.0308748 -5.9802682 6.3254582 -390.37497 0 2054800 -390.37508 -390.37508 5.1427533 7.7849812 -1.8023555 9.4456342 -390.37508 0 2054900 -390.37509 -390.37509 -0.074074342 0.25740925 -0.30928274 -0.17034953 -390.37509 0 2055000 -390.37509 -390.37509 3.5550911 4.738105 3.9903193 1.9368489 -390.37509 0 2055100 -390.37509 -390.37509 0.077932202 0.082520685 0.081326063 0.069949857 -390.37509 0 2055194 -390.37509 -390.37509 0.022910039 0.023642556 0.024094139 0.020993423 -390.37509 0 Loop time of 0.499776 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369313614 -390.375087216 -390.375087216 Force two-norm initial, final = 0.796457 5.72585e-05 Force max component initial, final = 0.738587 2.90622e-05 Final line search alpha, max atom move = 1 2.90622e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3756 | 0.3756 | 0.3756 | 0.0 | 75.15 Neigh | 0.05263 | 0.05263 | 0.05263 | 0.0 | 10.53 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 3.81 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.13 Other | | 0.05172 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2055194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055194 -390.40513 -390.40513 -324.72634 -156.56477 -107.17829 -710.43597 -390.40513 0 2055200 -390.40931 -390.40931 66.597966 54.13798 58.954236 86.701681 -390.40931 0 2055300 -390.41182 -390.41182 15.676639 31.38378 14.281149 1.3649877 -390.41182 0 2055400 -390.41195 -390.41195 0.9314739 0.63469871 0.70051896 1.459204 -390.41195 0 2055500 -390.41195 -390.41195 2.3969912 1.5742338 4.04183 1.5749099 -390.41195 0 2055600 -390.41195 -390.41195 -1.1689386 -1.3200095 -0.87782744 -1.3089789 -390.41195 0 2055700 -390.41195 -390.41195 0.0057541288 0.15215469 0.053295607 -0.18818791 -390.41195 0 2055800 -390.41195 -390.41195 0.25785351 0.10604116 0.50140431 0.16611505 -390.41195 0 2055900 -390.41195 -390.41195 -0.052671089 -0.059785855 -0.18030338 0.082075964 -390.41195 0 2056000 -390.41195 -390.41195 0.01682881 0.012901926 0.016167494 0.021417012 -390.41195 0 2056100 -390.41195 -390.41195 -0.0075287908 -0.002992788 -0.011856519 -0.0077370651 -390.41195 0 2056185 -390.41195 -390.41195 -0.0027896461 -0.002625691 -0.0040758702 -0.0016673772 -390.41195 0 Loop time of 0.735702 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405126982 -390.411953869 -390.411953869 Force two-norm initial, final = 0.910144 6.50684e-06 Force max component initial, final = 0.856989 4.91342e-06 Final line search alpha, max atom move = 1 4.91342e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.577 | 0.577 | 0.577 | 0.0 | 78.43 Neigh | 0.052274 | 0.052274 | 0.052274 | 0.0 | 7.11 Comm | 0.027143 | 0.027143 | 0.027143 | 0.0 | 3.69 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.15 Other | | 0.07797 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 149 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2056185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056185 -390.44911 -390.44911 -323.6637 -142.12541 -97.444784 -731.42092 -390.44911 0 2056200 -390.45472 -390.45472 31.614425 28.904875 27.641159 38.29724 -390.45472 0 2056300 -390.45621 -390.45621 4.0718421 4.5197304 6.2032511 1.4925448 -390.45621 0 2056400 -390.45624 -390.45624 -0.14690263 -0.43397525 -0.171652 0.16491936 -390.45624 0 2056500 -390.45625 -390.45625 0.59534343 -0.37055361 1.4242981 0.73228585 -390.45625 0 2056600 -390.45625 -390.45625 0.86992325 1.0700297 0.8949208 0.64481918 -390.45625 0 2056700 -390.45625 -390.45625 0.3076837 0.10225722 0.66102782 0.15976605 -390.45625 0 2056800 -390.45625 -390.45625 -0.10974716 -0.056555408 -0.16670894 -0.10597714 -390.45625 0 2056900 -390.45625 -390.45625 -0.065741447 -0.04484666 -0.084701672 -0.067676009 -390.45625 0 2057000 -390.45625 -390.45625 0.001711483 -0.00064362137 4.7309302e-05 0.005730761 -390.45625 0 2057100 -390.45625 -390.45625 6.3849642e-07 -4.976292e-06 -4.2830191e-05 4.9721972e-05 -390.45625 0 Loop time of 0.692482 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449114969 -390.456246894 -390.456246894 Force two-norm initial, final = 0.930471 1.38188e-07 Force max component initial, final = 0.881806 5.99664e-08 Final line search alpha, max atom move = 1 5.99664e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55059 | 0.55059 | 0.55059 | 0.0 | 79.51 Neigh | 0.041239 | 0.041239 | 0.041239 | 0.0 | 5.96 Comm | 0.025001 | 0.025001 | 0.025001 | 0.0 | 3.61 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.14 Other | | 0.0745 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2057100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057100 -390.49896 -390.49896 -341.97653 -192.44161 -124.08478 -709.40321 -390.49896 0 2057200 -390.5059 -390.5059 -21.457074 -4.1762752 -54.401894 -5.793053 -390.5059 0 2057300 -390.50602 -390.50602 -3.6088771 -3.7881264 -4.8208437 -2.2176613 -390.50602 0 2057400 -390.50603 -390.50603 0.1922383 0.17980188 0.25590638 0.14100665 -390.50603 0 2057500 -390.50603 -390.50603 -0.082393592 0.013767936 -0.23251462 -0.028434089 -390.50603 0 2057600 -390.50603 -390.50603 0.031690901 0.19379677 -0.0056528938 -0.093071176 -390.50603 0 2057700 -390.50603 -390.50603 0.0068588799 0.0046487533 0.010743506 0.0051843801 -390.50603 0 2057766 -390.50603 -390.50603 -0.026237479 -0.037095463 -0.033592597 -0.008024376 -390.50603 0 Loop time of 0.514444 on 1 procs for 666 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498960444 -390.506028867 -390.506028867 Force two-norm initial, final = 0.924479 7.12436e-05 Force max component initial, final = 0.85479 4.46664e-05 Final line search alpha, max atom move = 1 4.46664e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39021 | 0.39021 | 0.39021 | 0.0 | 75.85 Neigh | 0.051549 | 0.051549 | 0.051549 | 0.0 | 10.02 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 3.78 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.14 Other | | 0.05241 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14424 ave 14424 max 14424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14424 Ave neighs/atom = 124.345 Neighbor list builds = 146 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2057766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057766 -390.5498 -390.5498 -290.69131 -159.739 -88.620944 -623.71399 -390.5498 0 2057800 -390.55482 -390.55482 44.823443 44.588818 32.589252 57.29226 -390.55482 0 2057900 -390.55514 -390.55514 -3.2752373 -1.3188006 -3.068006 -5.4389052 -390.55514 0 2058000 -390.55517 -390.55517 -8.2672262 -8.593186 -6.9491149 -9.2593778 -390.55517 0 2058100 -390.55518 -390.55518 -0.68762392 -1.9079085 0.72341935 -0.8783826 -390.55518 0 2058200 -390.55518 -390.55518 -0.33061456 0.54576224 -0.77929016 -0.75831577 -390.55518 0 2058300 -390.55518 -390.55518 0.00084135961 -0.0061813961 0.0016575086 0.0070479663 -390.55518 0 2058400 -390.55518 -390.55518 -0.0065239088 0.0044747341 -0.021435755 -0.002610706 -390.55518 0 2058500 -390.55518 -390.55518 -0.00053754856 -0.0033698014 0.00033450948 0.0014226462 -390.55518 0 2058521 -390.55518 -390.55518 0.00078492989 0.0038340269 -0.0024167292 0.00093749193 -390.55518 0 Loop time of 0.554265 on 1 procs for 755 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549804207 -390.555177722 -390.555177722 Force two-norm initial, final = 0.807515 6.17005e-06 Force max component initial, final = 0.751126 4.6143e-06 Final line search alpha, max atom move = 1 4.6143e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41607 | 0.41607 | 0.41607 | 0.0 | 75.07 Neigh | 0.061384 | 0.061384 | 0.061384 | 0.0 | 11.07 Comm | 0.021138 | 0.021138 | 0.021138 | 0.0 | 3.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.14 Other | | 0.05477 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2058521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058521 -390.59278 -390.59278 -213.22942 -130.2133 -43.525943 -465.94903 -390.59278 0 2058600 -390.59553 -390.59553 -50.246914 -49.799643 -56.773654 -44.167446 -390.59553 0 2058700 -390.5956 -390.5956 -0.29639702 -0.44871846 0.037579414 -0.47805202 -390.5956 0 2058800 -390.5956 -390.5956 -0.0075322237 0.06884881 -0.14039595 0.048950465 -390.5956 0 2058900 -390.5956 -390.5956 0.16456291 0.21483215 0.20049289 0.078363693 -390.5956 0 2059000 -390.5956 -390.5956 0.09882564 0.12688986 0.092982178 0.076604884 -390.5956 0 2059100 -390.5956 -390.5956 -0.037095388 -0.022482044 -0.041456961 -0.04734716 -390.5956 0 2059200 -390.5956 -390.5956 -0.040829315 -0.023873084 -0.043181945 -0.055432917 -390.5956 0 2059300 -390.5956 -390.5956 0.002412633 0.0011088661 0.0029379658 0.0031910669 -390.5956 0 2059384 -390.5956 -390.5956 -2.553687e-05 -3.4774398e-05 -3.7834132e-05 -4.0020788e-06 -390.5956 0 Loop time of 0.607981 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.59278016 -390.595603348 -390.595603348 Force two-norm initial, final = 0.604233 7.43514e-08 Force max component initial, final = 0.560858 4.55213e-08 Final line search alpha, max atom move = 1 4.55213e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48828 | 0.48828 | 0.48828 | 0.0 | 80.31 Neigh | 0.031146 | 0.031146 | 0.031146 | 0.0 | 5.12 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 3.62 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.14 Other | | 0.0655 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059384 -390.61961 -390.61961 -133.48635 -111.1388 -6.0747171 -283.24553 -390.61961 0 2059400 -390.62044 -390.62044 28.618861 -24.091506 52.192036 57.756054 -390.62044 0 2059500 -390.62075 -390.62075 7.6440692 9.2771609 10.826902 2.8281449 -390.62075 0 2059600 -390.62077 -390.62077 -0.18203835 0.15672101 -0.26345847 -0.43937759 -390.62077 0 2059700 -390.62077 -390.62077 0.97300945 0.087139435 1.0227907 1.8090982 -390.62077 0 2059800 -390.62077 -390.62077 -0.22000791 -0.21950152 -0.22678896 -0.21373324 -390.62077 0 2059900 -390.62077 -390.62077 -0.088090439 -0.11470993 0.0023675458 -0.15192894 -390.62077 0 2060000 -390.62077 -390.62077 -0.0052005975 -0.0055042693 -0.0011676213 -0.0089299017 -390.62077 0 2060100 -390.62077 -390.62077 -0.0010347049 -0.00063713835 -0.002522082 5.5105645e-05 -390.62077 0 2060200 -390.62077 -390.62077 -0.00029255128 -0.00047071824 -0.00025230559 -0.00015463001 -390.62077 0 2060300 -390.62077 -390.62077 -0.00010324908 -0.00011493171 -0.00018710243 -7.7131059e-06 -390.62077 0 2060400 -390.62077 -390.62077 -1.7482504e-05 2.6939291e-06 -3.6628303e-05 -1.8513139e-05 -390.62077 0 2060500 -390.62077 -390.62077 2.4652469e-09 -2.6131485e-09 1.4122423e-09 8.5966467e-09 -390.62077 0 2060547 -390.62077 -390.62077 -1.6875841e-08 -1.5284662e-08 -1.0114849e-08 -2.5228011e-08 -390.62077 0 Loop time of 0.820812 on 1 procs for 1163 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.619614936 -390.620765891 -390.620765891 Force two-norm initial, final = 0.377928 3.87053e-11 Force max component initial, final = 0.340845 3.03618e-11 Final line search alpha, max atom move = 1 3.03618e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65509 | 0.65509 | 0.65509 | 0.0 | 79.81 Neigh | 0.046427 | 0.046427 | 0.046427 | 0.0 | 5.66 Comm | 0.029576 | 0.029576 | 0.029576 | 0.0 | 3.60 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.15 Other | | 0.08828 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 127 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060547 -390.62763 -390.62763 -46.737431 -88.314621 31.010861 -82.908532 -390.62763 0 2060600 -390.62771 -390.62771 4.1165049 -2.6081531 7.4586715 7.4989963 -390.62771 0 2060700 -390.62771 -390.62771 -0.29567013 -0.81357158 0.28879459 -0.36223341 -390.62771 0 2060800 -390.62771 -390.62771 0.0035290274 -0.0045987178 0.039461746 -0.024275946 -390.62771 0 2060900 -390.62771 -390.62771 -0.18680159 -0.19456242 -0.15548683 -0.21035551 -390.62771 0 2061000 -390.62771 -390.62771 -0.010911956 -0.0035443628 -0.020542709 -0.0086487949 -390.62771 0 2061100 -390.62771 -390.62771 -0.012089753 -0.0091920361 -0.021220009 -0.005857214 -390.62771 0 2061200 -390.62771 -390.62771 -0.013246526 -0.0094916936 -0.01862254 -0.011625343 -390.62771 0 2061300 -390.62771 -390.62771 -0.0011560395 -0.0011973387 -0.0011271883 -0.0011435914 -390.62771 0 2061350 -390.62771 -390.62771 -3.9843304e-06 -4.8454811e-06 -3.9361022e-06 -3.171408e-06 -390.62771 0 Loop time of 0.57372 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.627632154 -390.627714648 -390.627714648 Force two-norm initial, final = 0.152641 9.17319e-09 Force max component initial, final = 0.106252 5.82994e-09 Final line search alpha, max atom move = 1 5.82994e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47456 | 0.47456 | 0.47456 | 0.0 | 82.72 Neigh | 0.012897 | 0.012897 | 0.012897 | 0.0 | 2.25 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 3.52 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.14 Other | | 0.06509 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14531 Ave neighs/atom = 125.267 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061350 -390.61804 -390.61804 34.446224 -54.378917 56.996216 100.72137 -390.61804 0 2061400 -390.61819 -390.61819 -3.5418158 -0.14942728 -3.0082365 -7.4677837 -390.61819 0 2061500 -390.6182 -390.6182 -0.94859768 -0.19618388 -2.6680055 0.018396384 -390.6182 0 2061600 -390.6182 -390.6182 0.044274816 0.063784679 0.035935232 0.033104536 -390.6182 0 2061700 -390.6182 -390.6182 0.057565927 0.040530085 0.04152016 0.090647536 -390.6182 0 2061765 -390.6182 -390.6182 -0.012644687 0.018595637 -0.025983328 -0.03054637 -390.6182 0 Loop time of 0.287603 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.618037385 -390.618195624 -390.618195624 Force two-norm initial, final = 0.158007 5.45546e-05 Force max component initial, final = 0.121173 3.67458e-05 Final line search alpha, max atom move = 1 3.67458e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23005 | 0.23005 | 0.23005 | 0.0 | 79.99 Neigh | 0.015575 | 0.015575 | 0.015575 | 0.0 | 5.42 Comm | 0.010304 | 0.010304 | 0.010304 | 0.0 | 3.58 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.14 Other | | 0.0312 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061765 -390.59625 -390.59625 103.96661 -10.661907 75.604204 246.95752 -390.59625 0 2061800 -390.59703 -390.59703 4.1946233 6.3461703 2.2115138 4.0261857 -390.59703 0 2061900 -390.59708 -390.59708 8.9989887 7.789619 12.249181 6.9581657 -390.59708 0 2062000 -390.59708 -390.59708 -0.0014724766 0.071302077 -0.12613919 0.050419679 -390.59708 0 2062100 -390.59708 -390.59708 0.7318071 0.82864391 0.098527384 1.26825 -390.59708 0 2062200 -390.59708 -390.59708 -0.016738521 -0.049039296 0.01361154 -0.014787807 -390.59708 0 2062300 -390.59708 -390.59708 0.011328742 -0.072228765 0.097286279 0.0089287122 -390.59708 0 2062400 -390.59708 -390.59708 0.0046211706 0.023573607 -0.007046072 -0.0026640236 -390.59708 0 2062500 -390.59708 -390.59708 0.0026397606 -0.017616389 0.022918729 0.0026169419 -390.59708 0 2062504 -390.59708 -390.59708 -0.00073635059 -0.0027496173 0.00034366942 0.00019689615 -390.59708 0 Loop time of 0.576439 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.596251538 -390.59708183 -390.59708183 Force two-norm initial, final = 0.322172 5.6547e-06 Force max component initial, final = 0.297114 3.309e-06 Final line search alpha, max atom move = 1 3.309e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46045 | 0.46045 | 0.46045 | 0.0 | 79.88 Neigh | 0.029694 | 0.029694 | 0.029694 | 0.0 | 5.15 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 3.65 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.14 Other | | 0.06427 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14485 ave 14485 max 14485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14485 Ave neighs/atom = 124.871 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2062504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062504 -390.56885 -390.56885 147.99265 37.685452 79.354035 326.93847 -390.56885 0 2062600 -390.57027 -390.57027 -6.4420684 4.4380366 -22.941935 -0.82230665 -390.57027 0 2062700 -390.57029 -390.57029 -2.1632845 -3.8248431 -0.11428723 -2.5507232 -390.57029 0 2062800 -390.57029 -390.57029 1.0111536 0.73422354 0.90190679 1.3973306 -390.57029 0 2062900 -390.57029 -390.57029 0.54509436 0.87493365 0.43440029 0.32594915 -390.57029 0 2063000 -390.57029 -390.57029 0.012425541 0.0041600063 0.035211104 -0.0020944876 -390.57029 0 2063100 -390.57029 -390.57029 -0.0013442621 -0.0049704961 -0.032104662 0.033042372 -390.57029 0 2063196 -390.57029 -390.57029 0.011532443 0.0070783544 0.013560771 0.013958205 -390.57029 0 Loop time of 0.499677 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.56884736 -390.570291808 -390.570291808 Force two-norm initial, final = 0.421592 2.62887e-05 Force max component initial, final = 0.393403 1.67938e-05 Final line search alpha, max atom move = 1 1.67938e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40014 | 0.40014 | 0.40014 | 0.0 | 80.08 Neigh | 0.027268 | 0.027268 | 0.027268 | 0.0 | 5.46 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 3.57 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.15 Other | | 0.05359 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14493 Ave neighs/atom = 124.94 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2063196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063196 -390.59222 -390.59222 -116.20908 -28.679541 -49.335559 -270.61213 -390.59222 0 2063200 -390.5924 -390.5924 -158.79194 -102.38861 -43.816754 -330.17047 -390.5924 0 2063300 -390.59319 -390.59319 -9.699662 -7.2818376 -10.807451 -11.009698 -390.59319 0 2063400 -390.59322 -390.59322 -1.8360079 -0.61857073 -4.1861747 -0.70327842 -390.59322 0 2063500 -390.59322 -390.59322 0.33314409 0.37024487 0.37392675 0.25526066 -390.59322 0 2063600 -390.59322 -390.59322 -0.14968967 -0.1683509 -0.13797253 -0.14274558 -390.59322 0 2063700 -390.59322 -390.59322 -0.085810049 -0.12028668 -0.26952101 0.13237754 -390.59322 0 2063800 -390.59322 -390.59322 0.0086284318 0.0099940975 0.015709367 0.00018183094 -390.59322 0 2063900 -390.59322 -390.59322 -0.0016890888 0.001790739 -0.00052887732 -0.0063291282 -390.59322 0 2064000 -390.59322 -390.59322 0.00095581463 -0.0016344163 -0.0036900179 0.0081918781 -390.59322 0 2064069 -390.59322 -390.59322 0.0015232643 0.00076153666 0.0035933731 0.00021488308 -390.59322 0 Loop time of 0.648503 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.592219656 -390.593221447 -390.593221447 Force two-norm initial, final = 0.344858 4.57499e-06 Force max component initial, final = 0.325702 4.32372e-06 Final line search alpha, max atom move = 1 4.32372e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51718 | 0.51718 | 0.51718 | 0.0 | 79.75 Neigh | 0.036871 | 0.036871 | 0.036871 | 0.0 | 5.69 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 3.59 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.03 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.15 Other | | 0.07002 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2064069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064069 -390.56426 -390.56426 180.17641 89.545226 91.509472 359.47452 -390.56426 0 2064100 -390.56573 -390.56573 -1.4509991 24.437287 34.677985 -63.46827 -390.56573 0 2064200 -390.56582 -390.56582 -8.3808932 -10.742393 -12.510868 -1.8894195 -390.56582 0 2064300 -390.56584 -390.56584 -1.5963497 -0.92951353 -1.5955771 -2.2639584 -390.56584 0 2064400 -390.56584 -390.56584 0.16713461 0.21751507 0.16571372 0.11817505 -390.56584 0 2064500 -390.56584 -390.56584 -0.87356911 -0.28077876 -1.2391936 -1.100735 -390.56584 0 2064579 -390.56584 -390.56584 -0.029825231 -0.0067040225 -0.065687584 -0.017084086 -390.56584 0 Loop time of 0.416409 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.564262273 -390.56583788 -390.56583788 Force two-norm initial, final = 0.473694 8.35129e-05 Force max component initial, final = 0.432574 7.90733e-05 Final line search alpha, max atom move = 1 7.90733e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30202 | 0.30202 | 0.30202 | 0.0 | 72.53 Neigh | 0.056179 | 0.056179 | 0.056179 | 0.0 | 13.49 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 3.95 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.13 Other | | 0.0411 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2064579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064579 -390.53937 -390.53937 209.51099 165.07977 89.749028 373.70418 -390.53937 0 2064600 -390.54059 -390.54059 -17.828487 -10.267167 -10.866984 -32.35131 -390.54059 0 2064700 -390.54091 -390.54091 -2.9637792 -1.3680609 -3.9140642 -3.6092124 -390.54091 0 2064800 -390.54093 -390.54093 0.4749499 0.41442259 0.5700791 0.44034802 -390.54093 0 2064900 -390.54093 -390.54093 -0.71487886 -0.73332758 -0.38449803 -1.026811 -390.54093 0 2064992 -390.54093 -390.54093 0.0032457695 -0.029640394 0.031439981 0.007937721 -390.54093 0 Loop time of 0.322556 on 1 procs for 413 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539374768 -390.540933436 -390.540933436 Force two-norm initial, final = 0.516345 6.76504e-05 Force max component initial, final = 0.4498 3.78599e-05 Final line search alpha, max atom move = 1 3.78599e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23804 | 0.23804 | 0.23804 | 0.0 | 73.80 Neigh | 0.039639 | 0.039639 | 0.039639 | 0.0 | 12.29 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 3.86 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.13 Other | | 0.03194 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 115 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2064992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064992 -390.52056 -390.52056 221.13119 239.83876 76.511551 347.04327 -390.52056 0 2065000 -390.52147 -390.52147 -2.0600103 -0.48528461 -4.5904926 -1.1042538 -390.52147 0 2065100 -390.52187 -390.52187 -5.5337173 -14.368884 6.1250748 -8.357343 -390.52187 0 2065200 -390.52188 -390.52188 3.180209 6.1596083 1.2536865 2.1273322 -390.52188 0 2065300 -390.52188 -390.52188 1.0274424 0.89001529 -0.25681689 2.4491288 -390.52188 0 2065400 -390.52188 -390.52188 -0.53810737 -0.85912622 0.0084317361 -0.76362764 -390.52188 0 2065500 -390.52188 -390.52188 -0.22241271 -0.56251335 -0.14493841 0.040213622 -390.52188 0 2065527 -390.52188 -390.52188 0.011264129 -0.0033286503 0.034259665 0.0028613734 -390.52188 0 Loop time of 0.366329 on 1 procs for 535 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520563767 -390.52188473 -390.52188473 Force two-norm initial, final = 0.525935 4.96231e-05 Force max component initial, final = 0.417832 4.12708e-05 Final line search alpha, max atom move = 1 4.12708e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28068 | 0.28068 | 0.28068 | 0.0 | 76.62 Neigh | 0.035002 | 0.035002 | 0.035002 | 0.0 | 9.55 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 3.74 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.14 Other | | 0.03634 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 101 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2065527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065527 -390.50921 -390.50921 189.58244 210.11998 56.747781 301.87957 -390.50921 0 2065600 -390.51008 -390.51008 -16.286726 -9.9045124 -12.467933 -26.487731 -390.51008 0 2065700 -390.51012 -390.51012 -5.5932632 -5.4731828 -4.9295033 -6.3771036 -390.51012 0 2065800 -390.51013 -390.51013 0.1983776 0.14409714 0.1600004 0.29103526 -390.51013 0 2065900 -390.51013 -390.51013 0.11828654 -0.032792165 0.20299695 0.18465482 -390.51013 0 2066000 -390.51013 -390.51013 -0.0010870916 -0.0054988149 -0.002042434 0.0042799741 -390.51013 0 2066100 -390.51013 -390.51013 0.071300789 0.061871202 0.086483666 0.065547499 -390.51013 0 2066200 -390.51013 -390.51013 -0.070109915 -0.015997668 -0.14985298 -0.044479095 -390.51013 0 2066300 -390.51013 -390.51013 -0.00042937059 0.0058706844 0.00094766645 -0.0081064626 -390.51013 0 2066400 -390.51013 -390.51013 0.0055355234 0.00044432071 0.010204301 0.0059579483 -390.51013 0 2066500 -390.51013 -390.51013 0.0014783126 0.0011720816 0.0025417936 0.00072106256 -390.51013 0 2066600 -390.51013 -390.51013 -0.00048646534 -0.0020832578 0.001397913 -0.00077405116 -390.51013 0 2066700 -390.51013 -390.51013 -0.00013687339 -0.00017058171 -0.00013913427 -0.00010090419 -390.51013 0 2066800 -390.51013 -390.51013 6.0086723e-07 6.0526318e-07 -3.0449682e-06 4.2423067e-06 -390.51013 0 2066900 -390.51013 -390.51013 8.7489022e-09 1.1859853e-08 -1.7891759e-08 3.2278613e-08 -390.51013 0 2067000 -390.51013 -390.51013 -1.1659923e-08 -1.0413806e-08 -1.4190005e-08 -1.0375958e-08 -390.51013 0 Loop time of 1.03186 on 1 procs for 1473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509211574 -390.510131201 -390.510131201 Force two-norm initial, final = 0.455233 2.72823e-11 Force max component initial, final = 0.363563 1.70983e-11 Final line search alpha, max atom move = 1 1.70983e-11 Iterations, force evaluations = 1473 2946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82652 | 0.82652 | 0.82652 | 0.0 | 80.10 Neigh | 0.055199 | 0.055199 | 0.055199 | 0.0 | 5.35 Comm | 0.037429 | 0.037429 | 0.037429 | 0.0 | 3.63 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.03 Modify | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 0.14 Other | | 0.111 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067000 -390.50151 -390.50151 92.964713 50.969036 27.423635 200.50147 -390.50151 0 2067100 -390.50186 -390.50186 0.4034113 -0.12244978 2.7142609 -1.3815773 -390.50186 0 2067200 -390.50187 -390.50187 0.036112674 0.30033755 0.032694475 -0.22469401 -390.50187 0 2067300 -390.50187 -390.50187 1.0899957 0.42166919 1.1628627 1.6854552 -390.50187 0 2067400 -390.50187 -390.50187 -0.025822403 -0.0086228185 -0.051546959 -0.017297432 -390.50187 0 2067461 -390.50187 -390.50187 0.012962698 0.034856328 0.011739649 -0.0077078836 -390.50187 0 Loop time of 0.377672 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501514554 -390.501869913 -390.501869913 Force two-norm initial, final = 0.254492 5.33544e-05 Force max component initial, final = 0.241537 4.19966e-05 Final line search alpha, max atom move = 1 4.19966e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27842 | 0.27842 | 0.27842 | 0.0 | 73.72 Neigh | 0.045253 | 0.045253 | 0.045253 | 0.0 | 11.98 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 3.92 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.14 Other | | 0.03859 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067461 -390.49329 -390.49329 58.287739 5.0231407 16.046737 153.79334 -390.49329 0 2067500 -390.49339 -390.49339 -3.2631666 -4.5974058 0.28457049 -5.4766644 -390.49339 0 2067600 -390.49341 -390.49341 3.4732149 2.8780353 4.7858154 2.7557939 -390.49341 0 2067700 -390.49342 -390.49342 1.1665983 1.4837066 0.028482412 1.9876058 -390.49342 0 2067800 -390.49342 -390.49342 0.017040809 -0.071428962 0.016840293 0.1057111 -390.49342 0 2067900 -390.49342 -390.49342 -0.0018479262 -0.070570747 0.0010378749 0.063989093 -390.49342 0 2068000 -390.49342 -390.49342 -0.035698408 -0.076887309 -0.056362612 0.026154698 -390.49342 0 2068100 -390.49342 -390.49342 -0.032109656 -0.07639705 -0.016878334 -0.0030535825 -390.49342 0 2068200 -390.49342 -390.49342 -0.0059770472 -0.0028611304 -0.0095987239 -0.0054712874 -390.49342 0 2068300 -390.49342 -390.49342 0.00078936194 -0.0006476152 0.00038555885 0.0026301422 -390.49342 0 2068400 -390.49342 -390.49342 8.7138557e-06 2.5471242e-05 8.9904233e-06 -8.3200985e-06 -390.49342 0 2068500 -390.49342 -390.49342 1.6623902e-06 3.4524009e-06 1.2165882e-06 3.1818145e-07 -390.49342 0 2068600 -390.49342 -390.49342 -2.2262218e-08 -1.9904671e-08 -5.8512815e-08 1.163083e-08 -390.49342 0 2068700 -390.49342 -390.49342 -3.4676011e-08 -9.9953481e-08 5.762592e-08 -6.1700472e-08 -390.49342 0 2068800 -390.49342 -390.49342 -1.0038332e-08 -1.2399003e-08 -1.1427422e-08 -6.288572e-09 -390.49342 0 2068820 -390.49342 -390.49342 -2.4792889e-09 -1.3180723e-08 -3.8786365e-09 9.6214923e-09 -390.49342 0 Loop time of 0.95957 on 1 procs for 1359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493286727 -390.493420009 -390.493420009 Force two-norm initial, final = 0.187528 2.49767e-11 Force max component initial, final = 0.185297 1.5883e-11 Final line search alpha, max atom move = 1 1.5883e-11 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7895 | 0.7895 | 0.7895 | 0.0 | 82.28 Neigh | 0.030367 | 0.030367 | 0.030367 | 0.0 | 3.16 Comm | 0.033375 | 0.033375 | 0.033375 | 0.0 | 3.48 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.03 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.15 Other | | 0.1047 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068820 -390.48455 -390.48455 45.264372 9.7009887 9.2754137 116.81671 -390.48455 0 2068900 -390.48462 -390.48462 3.3839862 4.1780688 7.4126767 -1.4387869 -390.48462 0 2069000 -390.48463 -390.48463 0.94006178 0.81961269 1.1391257 0.86144694 -390.48463 0 2069100 -390.48463 -390.48463 -0.077018289 -0.087002377 -0.032043198 -0.11200929 -390.48463 0 2069200 -390.48463 -390.48463 -0.42858606 -0.33478993 -0.57185184 -0.37911641 -390.48463 0 2069269 -390.48463 -390.48463 -0.025290376 -0.025048142 -0.029943305 -0.020879682 -390.48463 0 Loop time of 0.344306 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484552961 -390.484631352 -390.484631352 Force two-norm initial, final = 0.142485 6.15986e-05 Force max component initial, final = 0.140758 3.60845e-05 Final line search alpha, max atom move = 1 3.60845e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27093 | 0.27093 | 0.27093 | 0.0 | 78.69 Neigh | 0.02388 | 0.02388 | 0.02388 | 0.0 | 6.94 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 3.61 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.14 Other | | 0.03652 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069269 -390.47743 -390.47743 -48.244067 -144.53106 -18.128813 17.92767 -390.47743 0 2069300 -390.4776 -390.4776 5.4661715 8.1924717 2.2847229 5.9213199 -390.4776 0 2069400 -390.4776 -390.4776 0.01465974 -0.00033999789 0.054513287 -0.010194068 -390.4776 0 2069500 -390.4776 -390.4776 -0.060187837 -0.0058178641 -0.1055554 -0.069190251 -390.4776 0 2069600 -390.4776 -390.4776 -0.029598388 -0.030661001 -0.026971109 -0.031163054 -390.4776 0 2069700 -390.4776 -390.4776 -0.013105404 -0.0059198006 -0.025422308 -0.0079741048 -390.4776 0 2069800 -390.4776 -390.4776 -0.00017540003 -0.00032548739 -0.00013974322 -6.0969472e-05 -390.4776 0 2069900 -390.4776 -390.4776 1.4303924e-05 -1.6265959e-05 5.4333689e-05 4.8440432e-06 -390.4776 0 2070000 -390.4776 -390.4776 -1.0048733e-06 -7.5972002e-06 1.1949641e-05 -7.3670612e-06 -390.4776 0 2070003 -390.4776 -390.4776 -1.7135505e-07 6.1615571e-06 1.8546039e-07 -6.8610827e-06 -390.4776 0 Loop time of 0.536633 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477427493 -390.477596991 -390.477596991 Force two-norm initial, final = 0.181508 1.12502e-08 Force max component initial, final = 0.174167 8.26621e-09 Final line search alpha, max atom move = 1 8.26621e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4508 | 0.4508 | 0.4508 | 0.0 | 84.00 Neigh | 0.006321 | 0.006321 | 0.006321 | 0.0 | 1.18 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 3.42 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.14 Other | | 0.06021 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2070003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070003 -390.47615 -390.47615 -109.9619 -252.909 -39.85312 -37.123589 -390.47615 0 2070100 -390.47658 -390.47658 3.6371611 3.3885196 5.9237329 1.5992309 -390.47658 0 2070200 -390.47658 -390.47658 0.36737959 0.3866672 0.72668042 -0.011208842 -390.47658 0 2070300 -390.47659 -390.47659 0.076239166 0.089701572 0.12397547 0.01504046 -390.47659 0 2070400 -390.47659 -390.47659 0.032396326 0.052430642 0.045763523 -0.0010051866 -390.47659 0 2070500 -390.47659 -390.47659 -0.01149259 0.00044464746 -0.021406 -0.013516418 -390.47659 0 2070537 -390.47659 -390.47659 0.027632861 0.027736935 0.048317086 0.0068445621 -390.47659 0 Loop time of 0.407357 on 1 procs for 534 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476152798 -390.47658556 -390.47658556 Force two-norm initial, final = 0.317662 7.17333e-05 Force max component initial, final = 0.304741 5.82004e-05 Final line search alpha, max atom move = 1 5.82004e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32549 | 0.32549 | 0.32549 | 0.0 | 79.90 Neigh | 0.023341 | 0.023341 | 0.023341 | 0.0 | 5.73 Comm | 0.014442 | 0.014442 | 0.014442 | 0.0 | 3.55 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.14 Other | | 0.0434 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2070537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070537 -390.48201 -390.48201 -79.261965 -173.92415 -36.757724 -27.104018 -390.48201 0 2070600 -390.48244 -390.48244 3.7543841 3.9768076 3.9184139 3.3679307 -390.48244 0 2070700 -390.48245 -390.48245 -5.3615442 -0.35630464 -11.057198 -4.6711301 -390.48245 0 2070800 -390.48245 -390.48245 0.023354296 0.34216338 -0.27403132 0.0019308311 -390.48245 0 2070900 -390.48245 -390.48245 0.015724292 0.00018795411 -0.05010919 0.097094113 -390.48245 0 2070948 -390.48245 -390.48245 0.013474205 0.012149042 0.017417625 0.010855949 -390.48245 0 Loop time of 0.292599 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48201101 -390.482446713 -390.482446713 Force two-norm initial, final = 0.226952 4.98682e-05 Force max component initial, final = 0.209521 2.09774e-05 Final line search alpha, max atom move = 1 2.09774e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23281 | 0.23281 | 0.23281 | 0.0 | 79.57 Neigh | 0.019011 | 0.019011 | 0.019011 | 0.0 | 6.50 Comm | 0.010275 | 0.010275 | 0.010275 | 0.0 | 3.51 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.14 Other | | 0.03 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2070948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070948 -390.49235 -390.49235 -42.959024 -95.439301 -33.519162 0.081389766 -390.49235 0 2071000 -390.4928 -390.4928 -0.37811084 -0.56458491 -0.65604137 0.08629377 -390.4928 0 2071100 -390.4928 -390.4928 0.096132679 0.10009959 -0.053358293 0.24165675 -390.4928 0 2071200 -390.4928 -390.4928 0.033115838 0.054453291 0.07898244 -0.034088217 -390.4928 0 2071300 -390.4928 -390.4928 0.010905313 0.012217355 0.036985937 -0.016487353 -390.4928 0 2071400 -390.4928 -390.4928 0.029879837 0.027034723 0.044291609 0.018313179 -390.4928 0 2071500 -390.4928 -390.4928 0.00074277365 -0.00067968116 0.001434991 0.0014730111 -390.4928 0 2071600 -390.4928 -390.4928 0.0021529359 0.0026325632 0.0019543955 0.0018718488 -390.4928 0 2071700 -390.4928 -390.4928 -0.00043362109 -7.1226121e-05 0.00041929404 -0.0016489312 -390.4928 0 2071800 -390.4928 -390.4928 -2.4623981e-05 0.0001664672 -4.9143717e-05 -0.00019119542 -390.4928 0 2071900 -390.4928 -390.4928 -7.5102703e-07 -6.0479135e-07 4.44503e-06 -6.0933197e-06 -390.4928 0 2072000 -390.4928 -390.4928 -8.4220874e-08 -7.3788946e-07 7.3193801e-07 -2.4671117e-07 -390.4928 0 2072100 -390.4928 -390.4928 -6.2865471e-08 -5.4076065e-08 -5.8919346e-08 -7.5601002e-08 -390.4928 0 2072165 -390.4928 -390.4928 1.8474561e-09 3.3977438e-09 1.4095804e-09 7.3504423e-10 -390.4928 0 Loop time of 0.876596 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492352394 -390.492801181 -390.492801181 Force two-norm initial, final = 0.140585 5.58573e-12 Force max component initial, final = 0.114953 4.09263e-12 Final line search alpha, max atom move = 1 4.09263e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73521 | 0.73521 | 0.73521 | 0.0 | 83.87 Neigh | 0.012604 | 0.012604 | 0.012604 | 0.0 | 1.44 Comm | 0.029477 | 0.029477 | 0.029477 | 0.0 | 3.36 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.15 Other | | 0.09778 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2072165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072165 -390.50479 -390.50479 7.703233 -23.12415 -22.640827 68.874677 -390.50479 0 2072200 -390.50507 -390.50507 -2.9312137 -1.2140646 -2.5378656 -5.0417111 -390.50507 0 2072300 -390.50507 -390.50507 0.17657402 0.16909554 0.059999824 0.3006267 -390.50507 0 2072400 -390.50507 -390.50507 0.055976372 0.33916682 0.10014541 -0.27138311 -390.50507 0 2072500 -390.50507 -390.50507 -0.072774831 -0.087427299 -0.024059824 -0.10683737 -390.50507 0 2072600 -390.50507 -390.50507 -0.0008663196 -0.0020437116 0.0045278465 -0.0050830937 -390.50507 0 2072700 -390.50507 -390.50507 -0.011364145 -0.020295739 -0.0069347988 -0.0068618979 -390.50507 0 2072783 -390.50507 -390.50507 9.6703859e-05 -9.3211235e-05 -0.00018186668 0.00056518949 -390.50507 0 Loop time of 0.430815 on 1 procs for 618 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504792098 -390.505071543 -390.505071543 Force two-norm initial, final = 0.109451 1.00801e-06 Force max component initial, final = 0.0829485 6.80612e-07 Final line search alpha, max atom move = 1 6.80612e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36301 | 0.36301 | 0.36301 | 0.0 | 84.26 Neigh | 0.0050399 | 0.0050399 | 0.0050399 | 0.0 | 1.17 Comm | 0.014416 | 0.014416 | 0.014416 | 0.0 | 3.35 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.15 Other | | 0.04758 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2072783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072783 -390.51554 -390.51554 -7.5683561 1.125236 -26.42304 2.5927353 -390.51554 0 2072800 -390.51574 -390.51574 3.3498237 9.8362963 -1.072796 1.2859706 -390.51574 0 2072900 -390.51574 -390.51574 0.02673752 0.10796885 0.16311717 -0.19087346 -390.51574 0 2073000 -390.51574 -390.51574 0.051372818 0.10581923 -0.21268516 0.26098438 -390.51574 0 2073100 -390.51574 -390.51574 -0.049774765 -0.017310237 -0.022120445 -0.10989361 -390.51574 0 2073200 -390.51574 -390.51574 0.0023723602 0.0090472704 -0.0050475996 0.0031174099 -390.51574 0 2073300 -390.51574 -390.51574 0.0028624161 0.0021580074 0.0022756872 0.0041535536 -390.51574 0 2073400 -390.51574 -390.51574 0.0003762896 0.00034300768 -9.6814428e-05 0.00088267554 -390.51574 0 2073500 -390.51574 -390.51574 0.00010740346 0.00011460301 0.00012151026 8.6097117e-05 -390.51574 0 2073600 -390.51574 -390.51574 -1.0031143e-08 1.9098556e-06 -3.0363778e-06 1.0964288e-06 -390.51574 0 2073692 -390.51574 -390.51574 -2.1928872e-08 -1.7477639e-07 1.7392981e-07 -6.4940032e-08 -390.51574 0 Loop time of 0.644026 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515541766 -390.515740606 -390.515740606 Force two-norm initial, final = 0.0563463 3.16409e-10 Force max component initial, final = 0.0318225 2.10484e-10 Final line search alpha, max atom move = 1 2.10484e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54604 | 0.54604 | 0.54604 | 0.0 | 84.79 Neigh | 0.0023098 | 0.0023098 | 0.0023098 | 0.0 | 0.36 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 3.35 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.16 Other | | 0.07287 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073692 -390.52106 -390.52106 -4.762095 18.136886 -19.674789 -12.748382 -390.52106 0 2073700 -390.5211 -390.5211 3.1052696 2.1312444 4.5377473 2.6468171 -390.5211 0 2073800 -390.52111 -390.52111 -0.30040244 0.10810227 -0.92310619 -0.086203391 -390.52111 0 2073900 -390.52111 -390.52111 0.6166011 0.50428673 0.57321835 0.77229824 -390.52111 0 2074000 -390.52111 -390.52111 -0.54004664 -0.39374061 -0.49588261 -0.73051669 -390.52111 0 2074100 -390.52111 -390.52111 -0.082132719 -0.60191156 -0.0061471084 0.36166051 -390.52111 0 2074200 -390.52111 -390.52111 -0.00036195721 -0.0057965295 -0.021166331 0.025876989 -390.52111 0 2074300 -390.52111 -390.52111 -0.012114351 -0.0083213299 -0.016310914 -0.011710809 -390.52111 0 2074400 -390.52111 -390.52111 -0.0045361313 -0.0039368398 -0.0040528081 -0.0056187461 -390.52111 0 2074500 -390.52111 -390.52111 -3.8448651e-06 4.2562617e-06 -1.5587803e-05 -2.0305364e-07 -390.52111 0 2074600 -390.52111 -390.52111 -6.1050032e-06 -3.7596403e-06 -9.0632686e-06 -5.4921007e-06 -390.52111 0 2074700 -390.52111 -390.52111 -7.4898651e-08 -3.966939e-07 1.2475143e-07 4.724651e-08 -390.52111 0 2074800 -390.52111 -390.52111 2.6771863e-09 -2.5697516e-08 3.9893083e-08 -6.164008e-09 -390.52111 0 2074877 -390.52111 -390.52111 -2.7236426e-09 -8.2645757e-09 -2.3095231e-09 2.4031709e-09 -390.52111 0 Loop time of 0.879053 on 1 procs for 1185 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521058037 -390.521113758 -390.521113758 Force two-norm initial, final = 0.0424703 1.08286e-11 Force max component initial, final = 0.0236947 9.95237e-12 Final line search alpha, max atom move = 1 9.95237e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74528 | 0.74528 | 0.74528 | 0.0 | 84.78 Neigh | 0.002773 | 0.002773 | 0.002773 | 0.0 | 0.32 Comm | 0.029563 | 0.029563 | 0.029563 | 0.0 | 3.36 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.15 Other | | 0.09985 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2074877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074877 -390.51942 -390.51942 -16.067843 21.352708 -10.951212 -58.605026 -390.51942 0 2074900 -390.51945 -390.51945 -14.221896 -14.268317 -3.4388693 -24.958501 -390.51945 0 2075000 -390.51945 -390.51945 1.9062014 3.8585762 -0.50204721 2.3620751 -390.51945 0 2075100 -390.51945 -390.51945 -0.068948714 0.23757437 -0.67570047 0.23127995 -390.51945 0 2075200 -390.51945 -390.51945 0.0090265708 -0.012974395 0.064999766 -0.024945659 -390.51945 0 2075300 -390.51945 -390.51945 -0.29798277 -0.61029802 0.28745294 -0.57110322 -390.51945 0 2075400 -390.51945 -390.51945 0.013676861 -0.0042172636 0.023352981 0.021894867 -390.51945 0 2075500 -390.51945 -390.51945 0.0024321568 0.00080331288 0.0030436977 0.0034494598 -390.51945 0 2075600 -390.51945 -390.51945 -0.00017390522 -0.000381496 -0.00014094321 7.2356668e-07 -390.51945 0 2075700 -390.51945 -390.51945 1.0839179e-05 7.7820217e-06 1.1120924e-05 1.3614592e-05 -390.51945 0 2075707 -390.51945 -390.51945 -2.2378256e-06 3.141386e-06 -6.6710396e-06 -3.1838231e-06 -390.51945 0 Loop time of 0.601963 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519419722 -390.519453487 -390.519453487 Force two-norm initial, final = 0.0776259 9.716e-09 Force max component initial, final = 0.0705766 8.03341e-09 Final line search alpha, max atom move = 1 8.03341e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50405 | 0.50405 | 0.50405 | 0.0 | 83.73 Neigh | 0.010211 | 0.010211 | 0.010211 | 0.0 | 1.70 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 3.36 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.15 Other | | 0.06639 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075707 -390.50677 -390.50677 -10.612471 24.687622 -2.6407307 -53.884304 -390.50677 0 2075800 -390.50701 -390.50701 -0.28514341 -0.32635505 0.11306184 -0.64213701 -390.50701 0 2075900 -390.50701 -390.50701 -0.39795926 -0.26153408 -0.42442759 -0.50791612 -390.50701 0 2076000 -390.50701 -390.50701 -0.028827201 0.050358487 -0.092178497 -0.044661593 -390.50701 0 2076100 -390.50701 -390.50701 0.011609809 0.028541504 0.0052831607 0.0010047614 -390.50701 0 2076200 -390.50701 -390.50701 -0.021325973 -0.015658578 -0.020661565 -0.027657777 -390.50701 0 2076300 -390.50701 -390.50701 0.00069084198 0.001016679 0.00064451113 0.00041133582 -390.50701 0 2076337 -390.50701 -390.50701 -0.0016814805 -0.00087338317 -0.0010543324 -0.0031167259 -390.50701 0 Loop time of 0.471348 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506765151 -390.50701053 -390.50701053 Force two-norm initial, final = 0.0910216 4.18126e-06 Force max component initial, final = 0.064889 3.75352e-06 Final line search alpha, max atom move = 1 3.75352e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39264 | 0.39264 | 0.39264 | 0.0 | 83.30 Neigh | 0.010629 | 0.010629 | 0.010629 | 0.0 | 2.26 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 3.35 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.15 Other | | 0.05146 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2076337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076337 -390.48315 -390.48315 70.582358 63.00765 27.132141 121.60728 -390.48315 0 2076400 -390.48442 -390.48442 5.2612632 10.582418 -8.7173134 13.918685 -390.48442 0 2076500 -390.48447 -390.48447 2.5080782 3.0200636 1.6930187 2.8111523 -390.48447 0 2076600 -390.48447 -390.48447 1.7555072 3.3036011 2.0499213 -0.087000936 -390.48447 0 2076700 -390.48447 -390.48447 0.048480151 -0.16604194 0.0017497394 0.30973265 -390.48447 0 2076800 -390.48447 -390.48447 -0.16258233 -0.055161361 -0.13987439 -0.29271125 -390.48447 0 2076900 -390.48447 -390.48447 0.0012270752 -0.0071421651 0.013467299 -0.0026439081 -390.48447 0 2076963 -390.48447 -390.48447 0.00047993729 0.0031932199 -0.0026323092 0.00087890112 -390.48447 0 Loop time of 0.488258 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483146861 -390.484470067 -390.484470067 Force two-norm initial, final = 0.204494 1.53026e-05 Force max component initial, final = 0.146441 3.84635e-06 Final line search alpha, max atom move = 1 3.84635e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38283 | 0.38283 | 0.38283 | 0.0 | 78.41 Neigh | 0.036804 | 0.036804 | 0.036804 | 0.0 | 7.54 Comm | 0.017424 | 0.017424 | 0.017424 | 0.0 | 3.57 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.13 Other | | 0.05044 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14438 Ave neighs/atom = 124.466 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2076963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076963 -390.45178 -390.45178 156.63431 100.82916 63.671773 305.402 -390.45178 0 2077000 -390.45469 -390.45469 -48.382507 -6.4960447 43.651086 -182.30256 -390.45469 0 2077100 -390.45507 -390.45507 -2.9961831 -11.502765 6.5407299 -4.0265148 -390.45507 0 2077200 -390.45513 -390.45513 -0.13662204 0.6931247 -0.81089091 -0.29209992 -390.45513 0 2077300 -390.45514 -390.45514 -0.33361279 2.5896195 -2.7309313 -0.85952657 -390.45514 0 2077400 -390.45514 -390.45514 0.17621152 -0.32597272 0.44079797 0.4138093 -390.45514 0 2077500 -390.45514 -390.45514 0.51651955 0.4359623 0.47614035 0.63745599 -390.45514 0 2077600 -390.45514 -390.45514 -1.1638806 -1.2106121 -1.1919271 -1.0891026 -390.45514 0 2077700 -390.45514 -390.45514 0.0021961838 0.017261497 0.0021036495 -0.012776596 -390.45514 0 2077800 -390.45514 -390.45514 0.0021406422 -0.0018131965 0.0012388928 0.0069962303 -390.45514 0 2077900 -390.45514 -390.45514 0.0018222276 0.0022828783 0.00156298 0.0016208247 -390.45514 0 2078000 -390.45514 -390.45514 0.00038140234 0.0027541531 -0.00041425813 -0.0011956879 -390.45514 0 2078039 -390.45514 -390.45514 0.00024952599 -0.0010332449 0.00050683462 0.0012749882 -390.45514 0 Loop time of 0.822545 on 1 procs for 1076 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451780638 -390.455138703 -390.455138703 Force two-norm initial, final = 0.429505 2.36924e-06 Force max component initial, final = 0.367846 1.53547e-06 Final line search alpha, max atom move = 1 1.53547e-06 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63841 | 0.63841 | 0.63841 | 0.0 | 77.61 Neigh | 0.070197 | 0.070197 | 0.070197 | 0.0 | 8.53 Comm | 0.029723 | 0.029723 | 0.029723 | 0.0 | 3.61 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.03 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.13 Other | | 0.08288 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 196 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078039 -390.41977 -390.41977 217.88098 136.11394 98.235625 419.29336 -390.41977 0 2078100 -390.42394 -390.42394 -2.2711858 -1.4795029 0.24426588 -5.5783205 -390.42394 0 2078200 -390.42408 -390.42408 -0.078206045 -5.1641367 3.0429296 1.886589 -390.42408 0 2078300 -390.42409 -390.42409 0.28811449 -3.8123504 3.2661829 1.4105109 -390.42409 0 2078400 -390.42409 -390.42409 0.50756309 0.57208978 0.24904772 0.70155177 -390.42409 0 2078500 -390.42409 -390.42409 -0.15412046 -0.14853453 -0.49518424 0.18135738 -390.42409 0 2078600 -390.42409 -390.42409 -0.55122427 -0.52415787 -0.10912855 -1.0203864 -390.42409 0 2078700 -390.42409 -390.42409 0.008832245 0.1337608 -0.10726195 -2.1168031e-06 -390.42409 0 2078800 -390.42409 -390.42409 -0.11928147 -0.097242507 -0.097974003 -0.16262791 -390.42409 0 2078900 -390.42409 -390.42409 -0.037438818 -0.058446592 -0.019149708 -0.034720153 -390.42409 0 2079000 -390.42409 -390.42409 -0.00088262904 -0.00011139356 -0.00093258916 -0.0016039044 -390.42409 0 2079047 -390.42409 -390.42409 3.2126294e-05 3.9198622e-06 0.00020887534 -0.00011641632 -390.42409 0 Loop time of 0.786599 on 1 procs for 1008 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419766076 -390.42409473 -390.42409473 Force two-norm initial, final = 0.579969 3.11687e-07 Force max component initial, final = 0.505232 2.5179e-07 Final line search alpha, max atom move = 1 2.5179e-07 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61662 | 0.61662 | 0.61662 | 0.0 | 78.39 Neigh | 0.059362 | 0.059362 | 0.059362 | 0.0 | 7.55 Comm | 0.028308 | 0.028308 | 0.028308 | 0.0 | 3.60 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.14 Other | | 0.081 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 150 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2079047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079047 -390.39075 -390.39075 241.98078 162.60142 111.70286 451.63806 -390.39075 0 2079100 -390.39509 -390.39509 84.584063 26.847107 76.583499 150.32158 -390.39509 0 2079200 -390.39529 -390.39529 23.327901 30.916105 13.272683 25.794916 -390.39529 0 2079300 -390.3953 -390.3953 -0.59531087 -1.5485103 -0.2025729 -0.034849394 -390.3953 0 2079400 -390.3953 -390.3953 -0.43035296 -1.207182 -0.378522 0.2946451 -390.3953 0 2079500 -390.3953 -390.3953 0.36175583 1.0341074 -0.30172333 0.35288343 -390.3953 0 2079600 -390.3953 -390.3953 -0.051355316 0.33596144 -0.15882576 -0.33120163 -390.3953 0 2079700 -390.3953 -390.3953 -0.28606366 -0.18995214 -0.3502396 -0.31799922 -390.3953 0 2079800 -390.3953 -390.3953 0.22992215 0.44083047 0.083379826 0.16555615 -390.3953 0 2079900 -390.3953 -390.3953 -0.03138003 -0.095981737 -0.012323229 0.014164876 -390.3953 0 2080000 -390.3953 -390.3953 -0.01193063 0.0029307614 0.022883778 -0.061606431 -390.3953 0 2080040 -390.3953 -390.3953 0.053960961 0.049902846 0.091616534 0.020363503 -390.3953 0 Loop time of 0.778458 on 1 procs for 993 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.390747996 -390.395297848 -390.395297848 Force two-norm initial, final = 0.6308 0.000129044 Force max component initial, final = 0.544437 0.000110486 Final line search alpha, max atom move = 1 0.000110486 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60483 | 0.60483 | 0.60483 | 0.0 | 77.70 Neigh | 0.063565 | 0.063565 | 0.063565 | 0.0 | 8.17 Comm | 0.028291 | 0.028291 | 0.028291 | 0.0 | 3.63 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.14 Other | | 0.08051 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080040 -390.36499 -390.36499 214.98835 110.64679 86.91578 447.40248 -390.36499 0 2080100 -390.36901 -390.36901 32.858804 8.6305911 32.525651 57.42017 -390.36901 0 2080200 -390.36928 -390.36928 -20.185359 -54.907678 -11.177333 5.5289346 -390.36928 0 2080300 -390.3693 -390.3693 -3.8982646 -6.8566217 -1.6593457 -3.1788262 -390.3693 0 2080400 -390.36931 -390.36931 -0.28952156 -0.89530465 -0.16102853 0.18776851 -390.36931 0 2080500 -390.36932 -390.36932 -0.078544168 -0.039493311 -0.097164851 -0.098974342 -390.36932 0 2080600 -390.36932 -390.36932 -0.50401366 -0.68870556 -0.7788546 -0.044480817 -390.36932 0 2080700 -390.36932 -390.36932 -0.056376003 -0.06812 -0.12575254 0.024744533 -390.36932 0 2080800 -390.36932 -390.36932 0.080129685 0.088612713 -0.0070857314 0.15886207 -390.36932 0 2080844 -390.36932 -390.36932 0.0043617429 -0.008437162 0.052381832 -0.030859441 -390.36932 0 Loop time of 0.62034 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.364990681 -390.369315925 -390.369315925 Force two-norm initial, final = 0.600198 7.53259e-05 Force max component initial, final = 0.539538 6.31972e-05 Final line search alpha, max atom move = 1 6.31972e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45996 | 0.45996 | 0.45996 | 0.0 | 74.15 Neigh | 0.075144 | 0.075144 | 0.075144 | 0.0 | 12.11 Comm | 0.023497 | 0.023497 | 0.023497 | 0.0 | 3.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.14 Other | | 0.06074 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 208 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080844 -390.34381 -390.34381 222.06254 127.64982 98.755565 439.78223 -390.34381 0 2080900 -390.34727 -390.34727 15.42986 -4.4705784 18.269635 32.490522 -390.34727 0 2081000 -390.34738 -390.34738 4.0688446 -1.3561322 5.8941011 7.6685647 -390.34738 0 2081100 -390.34744 -390.34744 -0.20232037 -1.3082673 1.1220949 -0.42078866 -390.34744 0 2081200 -390.34744 -390.34744 0.20714465 -0.23929771 1.3473449 -0.48661321 -390.34744 0 2081300 -390.34744 -390.34744 0.094451726 -0.54509016 0.29915924 0.5292861 -390.34744 0 2081400 -390.34744 -390.34744 0.0068514981 0.021988944 -0.027895104 0.026460654 -390.34744 0 2081500 -390.34744 -390.34744 0.0015518298 0.005362604 -0.0019852956 0.0012781811 -390.34744 0 2081600 -390.34744 -390.34744 0.014181504 0.0068045293 0.01597551 0.019764472 -390.34744 0 2081700 -390.34744 -390.34744 0.0012500274 0.0013287439 0.0019038754 0.00051746291 -390.34744 0 2081800 -390.34744 -390.34744 0.0027728711 0.001813795 0.0022707273 0.0042340911 -390.34744 0 2081900 -390.34744 -390.34744 -0.0014115827 -0.0016571463 -0.0014504321 -0.0011271698 -390.34744 0 2081946 -390.34744 -390.34744 3.2581326e-05 5.0196847e-05 4.649122e-06 4.2898011e-05 -390.34744 0 Loop time of 0.813387 on 1 procs for 1102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343805113 -390.347438498 -390.347438498 Force two-norm initial, final = 0.596912 1.14467e-07 Force max component initial, final = 0.530592 6.05853e-08 Final line search alpha, max atom move = 1 6.05853e-08 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63732 | 0.63732 | 0.63732 | 0.0 | 78.35 Neigh | 0.06025 | 0.06025 | 0.06025 | 0.0 | 7.41 Comm | 0.029577 | 0.029577 | 0.029577 | 0.0 | 3.64 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.14 Other | | 0.08491 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2081946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081946 -390.32527 -390.32527 156.49531 31.464159 60.637607 377.38416 -390.32527 0 2082000 -390.32788 -390.32788 -9.6210323 11.987618 -9.1710563 -31.679659 -390.32788 0 2082100 -390.32808 -390.32808 -6.2115319 -11.363023 -5.187281 -2.0842919 -390.32808 0 2082200 -390.3281 -390.3281 -5.0807025 -6.375325 -5.0113541 -3.8554283 -390.3281 0 2082300 -390.3281 -390.3281 -0.60506377 -1.7542424 0.39278874 -0.45373764 -390.3281 0 2082400 -390.3281 -390.3281 0.014861423 -0.095018262 0.14926705 -0.0096645172 -390.3281 0 2082500 -390.3281 -390.3281 1.145359 0.51087203 2.1673218 0.75788321 -390.3281 0 2082600 -390.3281 -390.3281 0.18434383 0.17279743 0.180369 0.19986504 -390.3281 0 2082700 -390.3281 -390.3281 0.056928351 -0.0037720132 0.093426043 0.081131023 -390.3281 0 2082800 -390.3281 -390.3281 0.29618133 0.46347173 0.37912117 0.045951095 -390.3281 0 2082900 -390.3281 -390.3281 -0.0060531082 -0.0061597249 -0.0056645851 -0.0063350145 -390.3281 0 2083000 -390.3281 -390.3281 -5.7739272e-05 -0.00043441066 4.0825851e-06 0.00025711026 -390.3281 0 2083100 -390.3281 -390.3281 -0.00017047708 -0.00015775841 -0.00019037968 -0.00016329314 -390.3281 0 2083143 -390.3281 -390.3281 1.5050453e-05 2.3995572e-06 2.4739221e-05 1.8012582e-05 -390.3281 0 Loop time of 0.947812 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325269856 -390.328103953 -390.328103953 Force two-norm initial, final = 0.491801 4.9319e-08 Force max component initial, final = 0.45547 2.98668e-08 Final line search alpha, max atom move = 1 2.98668e-08 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73539 | 0.73539 | 0.73539 | 0.0 | 77.59 Neigh | 0.076098 | 0.076098 | 0.076098 | 0.0 | 8.03 Comm | 0.03475 | 0.03475 | 0.03475 | 0.0 | 3.67 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.14 Other | | 0.1 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 200 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2083143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083143 -390.30845 -390.30845 160.96005 48.156383 76.262524 358.46123 -390.30845 0 2083200 -390.31056 -390.31056 11.410207 -4.2605897 12.522726 25.968486 -390.31056 0 2083300 -390.31066 -390.31066 6.6910434 20.338047 16.087779 -16.352696 -390.31066 0 2083400 -390.31071 -390.31071 -0.87688082 2.1044755 -1.560143 -3.174975 -390.31071 0 2083500 -390.31071 -390.31071 -1.2120468 -1.4036304 -0.72502909 -1.507481 -390.31071 0 2083600 -390.31071 -390.31071 -0.65551359 -1.1439683 -0.70064344 -0.12192899 -390.31071 0 2083700 -390.31071 -390.31071 0.09916401 0.12475304 0.088595247 0.084143749 -390.31071 0 2083800 -390.31071 -390.31071 -0.019134657 -0.091580456 0.01702395 0.017152537 -390.31071 0 2083900 -390.31071 -390.31071 -0.097091566 -0.20632506 0.064162334 -0.14911197 -390.31071 0 2084000 -390.31071 -390.31071 0.0016600717 -0.0053554096 0.00052745621 0.0098081686 -390.31071 0 2084100 -390.31071 -390.31071 0.00089648134 -0.0013591786 0.0023543304 0.0016942922 -390.31071 0 2084200 -390.31071 -390.31071 2.3554183e-05 -0.00010702983 0.0001675483 1.0144082e-05 -390.31071 0 2084300 -390.31071 -390.31071 2.8306085e-05 3.2991485e-05 3.0400888e-05 2.1525881e-05 -390.31071 0 2084400 -390.31071 -390.31071 2.0908789e-08 1.7271012e-06 2.6496518e-07 -1.92934e-06 -390.31071 0 2084500 -390.31071 -390.31071 3.2898413e-09 8.4722514e-09 7.5805756e-10 6.3921496e-10 -390.31071 0 2084600 -390.31071 -390.31071 3.93544e-09 2.6627713e-09 2.7367987e-09 6.40675e-09 -390.31071 0 2084609 -390.31071 -390.31071 -1.6813777e-09 -4.9973557e-09 -4.6837649e-09 4.6369875e-09 -390.31071 0 Loop time of 1.10005 on 1 procs for 1466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308447684 -390.31071154 -390.31071154 Force two-norm initial, final = 0.471546 1.15888e-11 Force max component initial, final = 0.432767 6.03524e-12 Final line search alpha, max atom move = 1 6.03524e-12 Iterations, force evaluations = 1466 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83924 | 0.83924 | 0.83924 | 0.0 | 76.29 Neigh | 0.10871 | 0.10871 | 0.10871 | 0.0 | 9.88 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 3.69 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.03 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.14 Other | | 0.1097 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 278 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2084609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084609 -390.29407 -390.29407 164.07252 68.436039 90.462297 333.31921 -390.29407 0 2084700 -390.2958 -390.2958 1.4051406 26.853767 1.8203755 -24.45872 -390.2958 0 2084800 -390.29586 -390.29586 -0.70391091 -1.1640636 -0.47712647 -0.47054264 -390.29586 0 2084900 -390.29587 -390.29587 9.6845834 12.495218 9.3213968 7.2371355 -390.29587 0 2085000 -390.29587 -390.29587 1.2049983 0.41010772 1.2290782 1.9758091 -390.29587 0 2085100 -390.29587 -390.29587 0.083252366 0.013835735 0.072780602 0.16314076 -390.29587 0 2085200 -390.29587 -390.29587 0.034180321 -0.035065147 0.044202262 0.093403849 -390.29587 0 2085300 -390.29587 -390.29587 -0.045025572 -0.04837602 -0.11323143 0.026530732 -390.29587 0 2085400 -390.29587 -390.29587 -0.0035771183 -0.042813551 -0.026551338 0.058633534 -390.29587 0 2085500 -390.29587 -390.29587 -0.031280584 -0.061375008 0.01640824 -0.048874984 -390.29587 0 2085600 -390.29587 -390.29587 -0.0086623705 -0.010358404 0.0010706352 -0.016699342 -390.29587 0 2085624 -390.29587 -390.29587 -0.00122748 -0.0012575766 -0.0025836802 0.00015881676 -390.29587 0 Loop time of 0.790036 on 1 procs for 1015 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294069767 -390.295873918 -390.295873918 Force two-norm initial, final = 0.446884 4.07854e-06 Force max component initial, final = 0.402524 3.12092e-06 Final line search alpha, max atom move = 1 3.12092e-06 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.599 | 0.599 | 0.599 | 0.0 | 75.82 Neigh | 0.080878 | 0.080878 | 0.080878 | 0.0 | 10.24 Comm | 0.029704 | 0.029704 | 0.029704 | 0.0 | 3.76 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.13 Other | | 0.0792 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 222 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2085624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085624 -390.28232 -390.28232 118.68748 73.596267 25.299868 257.16632 -390.28232 0 2085700 -390.28345 -390.28345 69.708333 24.743424 76.421198 107.96038 -390.28345 0 2085800 -390.28349 -390.28349 3.2009257 16.943913 1.3341744 -8.6753101 -390.28349 0 2085900 -390.2835 -390.2835 2.2875364 7.5732962 1.3263084 -2.0369953 -390.2835 0 2086000 -390.2835 -390.2835 5.4464687 8.0209252 4.8005784 3.5179024 -390.2835 0 2086100 -390.28351 -390.28351 1.1244086 1.2389808 1.1381934 0.99605147 -390.28351 0 2086200 -390.28351 -390.28351 -0.54976027 -4.0540196 0.06224861 2.3424902 -390.28351 0 2086300 -390.28351 -390.28351 0.011294711 0.00083279733 0.060852914 -0.027801578 -390.28351 0 2086400 -390.28351 -390.28351 -0.015283875 0.07277484 -0.082282357 -0.036344108 -390.28351 0 2086500 -390.28351 -390.28351 0.036578353 0.056098028 -0.0061516522 0.059788683 -390.28351 0 2086600 -390.28351 -390.28351 0.017550646 0.025014466 0.040709788 -0.013072316 -390.28351 0 2086700 -390.28351 -390.28351 0.00019789644 -0.00034480521 0.00034737956 0.00059111499 -390.28351 0 2086800 -390.28351 -390.28351 2.42312e-05 2.266383e-06 6.7387455e-05 3.0397616e-06 -390.28351 0 2086900 -390.28351 -390.28351 0.00014238488 0.00028539421 7.6130279e-05 6.5630163e-05 -390.28351 0 2087000 -390.28351 -390.28351 4.0763365e-05 9.0000595e-05 -3.3536236e-06 3.5643124e-05 -390.28351 0 2087100 -390.28351 -390.28351 1.4000231e-07 -1.0244186e-06 1.5151321e-06 -7.0706584e-08 -390.28351 0 2087179 -390.28351 -390.28351 3.5179912e-08 2.0551658e-08 2.8229867e-08 5.675821e-08 -390.28351 0 Loop time of 1.19915 on 1 procs for 1555 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282320218 -390.283506697 -390.283506697 Force two-norm initial, final = 0.342258 1.16902e-10 Force max component initial, final = 0.310647 6.85601e-11 Final line search alpha, max atom move = 1 6.85601e-11 Iterations, force evaluations = 1555 3110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92532 | 0.92532 | 0.92532 | 0.0 | 77.17 Neigh | 0.10394 | 0.10394 | 0.10394 | 0.0 | 8.67 Comm | 0.043916 | 0.043916 | 0.043916 | 0.0 | 3.66 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.03 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.14 Other | | 0.124 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 286 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087179 -390.27288 -390.27288 116.98403 103.25487 33.657297 214.03993 -390.27288 0 2087200 -390.27355 -390.27355 -59.0268 -31.359794 -83.652629 -62.067975 -390.27355 0 2087300 -390.27364 -390.27364 2.8591584 8.6191559 1.9320901 -1.9737707 -390.27364 0 2087400 -390.27366 -390.27366 -1.6694518 0.38029073 -2.2937336 -3.0949125 -390.27366 0 2087500 -390.27367 -390.27367 -3.922721 0.87844306 -5.1436732 -7.5029329 -390.27367 0 2087600 -390.27367 -390.27367 -0.22841276 0.0093937524 -0.61903684 -0.075595184 -390.27367 0 2087700 -390.27367 -390.27367 -0.31791829 -0.78928536 0.43165524 -0.59612474 -390.27367 0 2087800 -390.27367 -390.27367 -0.046674325 -0.050935208 -0.035100311 -0.053987456 -390.27367 0 2087900 -390.27367 -390.27367 0.0090530498 0.01457896 0.006040671 0.006539518 -390.27367 0 2088000 -390.27367 -390.27367 -0.058310397 -0.086913131 -0.031002094 -0.057015965 -390.27367 0 2088100 -390.27367 -390.27367 0.0033832608 0.0046746349 0.0027957972 0.0026793504 -390.27367 0 Loop time of 0.684377 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272880572 -390.273667337 -390.273667337 Force two-norm initial, final = 0.303093 7.63673e-06 Force max component initial, final = 0.258609 5.64879e-06 Final line search alpha, max atom move = 1 5.64879e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52073 | 0.52073 | 0.52073 | 0.0 | 76.09 Neigh | 0.068719 | 0.068719 | 0.068719 | 0.0 | 10.04 Comm | 0.025696 | 0.025696 | 0.025696 | 0.0 | 3.75 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.14 Other | | 0.0681 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 188 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2088100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088100 -390.26652 -390.26652 121.68383 143.83288 41.294385 179.92424 -390.26652 0 2088200 -390.26701 -390.26701 22.25675 18.353768 25.588174 22.828308 -390.26701 0 2088300 -390.26702 -390.26702 2.1643815 -1.2350602 3.4141913 4.3140134 -390.26702 0 2088400 -390.26703 -390.26703 0.51866019 1.5355581 0.22489837 -0.20447588 -390.26703 0 2088500 -390.26703 -390.26703 -0.59727289 -0.39037719 -0.74681552 -0.65462597 -390.26703 0 2088600 -390.26703 -390.26703 0.07511201 0.069478285 0.14671281 0.0091449296 -390.26703 0 2088700 -390.26703 -390.26703 0.14482958 -0.021285596 0.32573197 0.13004236 -390.26703 0 2088800 -390.26703 -390.26703 0.011597486 0.0036119184 0.020781913 0.010398627 -390.26703 0 2088849 -390.26703 -390.26703 0.01502935 0.047250806 0.0040798836 -0.0062426407 -390.26703 0 Loop time of 0.576778 on 1 procs for 749 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266516489 -390.267025489 -390.267025489 Force two-norm initial, final = 0.29167 5.81371e-05 Force max component initial, final = 0.21743 5.71037e-05 Final line search alpha, max atom move = 1 5.71037e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44812 | 0.44812 | 0.44812 | 0.0 | 77.69 Neigh | 0.046957 | 0.046957 | 0.046957 | 0.0 | 8.14 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 3.64 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.13 Other | | 0.05982 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2088849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088849 -390.26409 -390.26409 132.52332 193.98592 50.277584 153.30644 -390.26409 0 2088900 -390.26443 -390.26443 -15.045169 -29.320544 25.385571 -41.200533 -390.26443 0 2089000 -390.26447 -390.26447 9.7677979 7.5497771 11.088598 10.665019 -390.26447 0 2089100 -390.26447 -390.26447 2.016178 1.2133667 3.6078014 1.2273658 -390.26447 0 2089200 -390.26447 -390.26447 -0.0011061909 0.024954429 0.0021627116 -0.030435714 -390.26447 0 2089300 -390.26448 -390.26448 -0.03025055 -0.034251276 -0.013946872 -0.042553502 -390.26448 0 2089366 -390.26448 -390.26448 -0.02202634 -0.02267529 -0.023742601 -0.019661129 -390.26448 0 Loop time of 0.400351 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264088014 -390.264475072 -390.264475072 Force two-norm initial, final = 0.310274 5.31288e-05 Force max component initial, final = 0.234456 2.87032e-05 Final line search alpha, max atom move = 1 2.87032e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30193 | 0.30193 | 0.30193 | 0.0 | 75.42 Neigh | 0.042018 | 0.042018 | 0.042018 | 0.0 | 10.50 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 3.80 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.13 Other | | 0.04059 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2089366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089366 -390.26396 -390.26396 19.901398 10.788568 18.516306 30.399321 -390.26396 0 2089400 -390.26398 -390.26398 6.6142847 11.276673 0.87042955 7.6957518 -390.26398 0 2089500 -390.26398 -390.26398 -1.5254057 -1.7588785 -1.3831716 -1.4341669 -390.26398 0 2089600 -390.26398 -390.26398 0.028351673 0.067394806 0.039732465 -0.02207225 -390.26398 0 2089700 -390.26398 -390.26398 -0.28629774 -0.12106653 -0.22353868 -0.51428802 -390.26398 0 2089800 -390.26398 -390.26398 0.017161736 0.021203529 0.013815099 0.016466582 -390.26398 0 2089900 -390.26398 -390.26398 0.002626764 8.8534429e-05 0.0082449493 -0.0004531918 -390.26398 0 2090000 -390.26398 -390.26398 0.0011729849 0.0016177813 -0.0028313269 0.0047325004 -390.26398 0 2090100 -390.26398 -390.26398 -2.0895877e-05 -5.3636168e-05 2.4421903e-05 -3.3473365e-05 -390.26398 0 2090187 -390.26398 -390.26398 8.3437189e-07 2.2368679e-06 5.4822474e-07 -2.8197699e-07 -390.26398 0 Loop time of 0.573743 on 1 procs for 821 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263959285 -390.263982064 -390.263982064 Force two-norm initial, final = 0.0469233 4.38175e-09 Force max component initial, final = 0.0367495 2.70424e-09 Final line search alpha, max atom move = 1 2.70424e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4797 | 0.4797 | 0.4797 | 0.0 | 83.61 Neigh | 0.010164 | 0.010164 | 0.010164 | 0.0 | 1.77 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 3.38 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.14 Other | | 0.06353 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090187 -390.26429 -390.26429 -15.664866 5.6888807 -25.374366 -27.309112 -390.26429 0 2090200 -390.2643 -390.2643 -2.5118036 1.2175385 -10.768646 2.015697 -390.2643 0 2090300 -390.2643 -390.2643 0.45771149 0.67718127 0.59898641 0.096966789 -390.2643 0 2090400 -390.2643 -390.2643 0.073878416 0.11191214 0.087221659 0.022501445 -390.2643 0 2090500 -390.2643 -390.2643 0.075936314 0.068583176 0.07007259 0.089153176 -390.2643 0 2090600 -390.2643 -390.2643 0.0082505267 0.017154777 0.028671432 -0.021074629 -390.2643 0 2090700 -390.2643 -390.2643 0.0036913296 6.6655759e-05 -0.0018733104 0.012880643 -390.2643 0 2090800 -390.2643 -390.2643 0.003149888 0.0029327134 0.002968208 0.0035487425 -390.2643 0 2090900 -390.2643 -390.2643 -1.5207162e-05 -2.9750549e-05 -5.0915549e-06 -1.0779381e-05 -390.2643 0 2091000 -390.2643 -390.2643 -3.6423162e-06 -1.2719716e-05 -1.2544946e-05 1.4337714e-05 -390.2643 0 2091100 -390.2643 -390.2643 4.4421815e-07 3.6378392e-07 5.9332097e-07 3.7554956e-07 -390.2643 0 2091200 -390.2643 -390.2643 1.6100434e-08 1.3090609e-08 2.4396694e-08 1.0813999e-08 -390.2643 0 2091288 -390.2643 -390.2643 6.3046808e-10 -7.5084359e-10 4.8136046e-10 2.1608874e-09 -390.2643 0 Loop time of 0.765751 on 1 procs for 1101 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264288887 -390.264300306 -390.264300306 Force two-norm initial, final = 0.0468215 4.94763e-12 Force max component initial, final = 0.0330152 2.61238e-12 Final line search alpha, max atom move = 1 2.61238e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64744 | 0.64744 | 0.64744 | 0.0 | 84.55 Neigh | 0.002964 | 0.002964 | 0.002964 | 0.0 | 0.39 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 3.37 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.15 Other | | 0.08814 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2091288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091288 -390.26573 -390.26573 -110.214 -131.73523 -67.494481 -131.41229 -390.26573 0 2091300 -390.26591 -390.26591 -33.084198 -48.193235 -21.887398 -29.171962 -390.26591 0 2091400 -390.266 -390.266 -7.4996738 -11.702967 -8.5925634 -2.2034913 -390.266 0 2091500 -390.26602 -390.26602 0.44588036 1.830914 -1.0017828 0.50850997 -390.26602 0 2091600 -390.26602 -390.26602 -0.054465007 -0.26937737 0.18273679 -0.076754437 -390.26602 0 2091700 -390.26602 -390.26602 -0.32982014 -0.4861157 -0.42013823 -0.08320649 -390.26602 0 2091800 -390.26602 -390.26602 -0.031215601 -0.022240673 -0.039334392 -0.032071738 -390.26602 0 2091900 -390.26602 -390.26602 -0.14114686 -0.05303747 -0.31918206 -0.051221045 -390.26602 0 2092000 -390.26602 -390.26602 -0.0022611759 -0.0023644765 -0.0024435857 -0.0019754655 -390.26602 0 2092033 -390.26602 -390.26602 0.0011257216 -0.0037923795 0.0011231172 0.0060464273 -390.26602 0 Loop time of 0.532836 on 1 procs for 745 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265734311 -390.266020812 -390.266020812 Force two-norm initial, final = 0.24432 1.03129e-05 Force max component initial, final = 0.159257 7.30882e-06 Final line search alpha, max atom move = 1 7.30882e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44769 | 0.44769 | 0.44769 | 0.0 | 84.02 Neigh | 0.0057259 | 0.0057259 | 0.0057259 | 0.0 | 1.07 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 3.36 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.14 Other | | 0.06056 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14401 ave 14401 max 14401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14401 Ave neighs/atom = 124.147 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2092033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092033 -390.27153 -390.27153 -121.1321 -137.91003 -59.944003 -165.54226 -390.27153 0 2092100 -390.27195 -390.27195 -5.9769887 -10.844185 -3.4040374 -3.6827436 -390.27195 0 2092200 -390.27196 -390.27196 -7.8169364 -17.501709 -5.203921 -0.74517871 -390.27196 0 2092300 -390.27196 -390.27196 0.56807528 1.7319031 0.13398279 -0.16166003 -390.27196 0 2092400 -390.27197 -390.27197 0.0057382798 -0.34060591 0.14934743 0.20847332 -390.27197 0 2092500 -390.27197 -390.27197 0.26157249 0.15043481 -0.19270639 0.82698907 -390.27197 0 2092600 -390.27197 -390.27197 -0.13141622 -0.0087642354 0.077625345 -0.46310976 -390.27197 0 2092700 -390.27197 -390.27197 -0.0051482739 -0.058223933 0.0015693595 0.041209752 -390.27197 0 2092800 -390.27197 -390.27197 0.0011975087 0.00175046 -0.00079299379 0.0026350598 -390.27197 0 2092900 -390.27197 -390.27197 0.0025221498 0.0031187128 0.00083161121 0.0036161254 -390.27197 0 2093000 -390.27197 -390.27197 0.00026138984 0.00014879882 0.00030108511 0.0003342856 -390.27197 0 2093100 -390.27197 -390.27197 8.3220631e-05 0.0001909116 1.5449478e-05 4.3300811e-05 -390.27197 0 2093200 -390.27197 -390.27197 6.6273266e-06 -1.6258468e-06 -3.6458168e-05 5.7965995e-05 -390.27197 0 2093300 -390.27197 -390.27197 -7.3533701e-09 -9.808087e-09 3.2960285e-08 -4.5212309e-08 -390.27197 0 2093400 -390.27197 -390.27197 -2.4155538e-09 1.0362151e-09 -9.6623251e-09 1.3794487e-09 -390.27197 0 2093456 -390.27197 -390.27197 -2.1214347e-09 -6.3171409e-09 -3.9639048e-10 3.4922738e-10 -390.27197 0 Loop time of 1.02102 on 1 procs for 1423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271526339 -390.271965451 -390.271965451 Force two-norm initial, final = 0.27833 8.39293e-12 Force max component initial, final = 0.200085 7.63478e-12 Final line search alpha, max atom move = 1 7.63478e-12 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84909 | 0.84909 | 0.84909 | 0.0 | 83.16 Neigh | 0.021422 | 0.021422 | 0.021422 | 0.0 | 2.10 Comm | 0.035 | 0.035 | 0.035 | 0.0 | 3.43 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.03 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.14 Other | | 0.1138 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14417 ave 14417 max 14417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14417 Ave neighs/atom = 124.284 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093456 -390.28072 -390.28072 -112.1993 -95.710969 -53.469493 -187.41744 -390.28072 0 2093500 -390.28138 -390.28138 13.033242 18.959182 16.771115 3.369428 -390.28138 0 2093600 -390.28141 -390.28141 26.925091 17.765473 33.29886 29.710941 -390.28141 0 2093700 -390.28141 -390.28141 2.0002811 1.9029753 2.2287837 1.8690844 -390.28141 0 2093800 -390.28141 -390.28141 -4.0401337 -3.830025 -4.653268 -3.6371082 -390.28141 0 2093900 -390.28142 -390.28142 0.00094462895 0.099661517 -0.032529114 -0.064298516 -390.28142 0 2094000 -390.28142 -390.28142 -0.072537726 -0.28076709 -0.056002556 0.11915647 -390.28142 0 2094100 -390.28142 -390.28142 -0.24675873 -0.32964072 0.18453095 -0.59516641 -390.28142 0 2094200 -390.28142 -390.28142 -0.007942536 -0.013502465 -0.0020160788 -0.0083090638 -390.28142 0 2094300 -390.28142 -390.28142 2.5981032e-05 -5.0752601e-05 5.6582125e-05 7.2113572e-05 -390.28142 0 2094400 -390.28142 -390.28142 3.033638e-06 3.7727075e-06 -3.5508448e-06 8.8790513e-06 -390.28142 0 2094500 -390.28142 -390.28142 -1.5036617e-07 -1.6529239e-07 -2.4617526e-07 -3.9630856e-08 -390.28142 0 2094548 -390.28142 -390.28142 6.9716269e-08 6.939288e-08 8.3130842e-08 5.6625085e-08 -390.28142 0 Loop time of 0.816777 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280717825 -390.281416681 -390.281416681 Force two-norm initial, final = 0.273983 1.47751e-10 Force max component initial, final = 0.226492 1.00443e-10 Final line search alpha, max atom move = 1 1.00443e-10 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6566 | 0.6566 | 0.6566 | 0.0 | 80.39 Neigh | 0.041024 | 0.041024 | 0.041024 | 0.0 | 5.02 Comm | 0.028999 | 0.028999 | 0.028999 | 0.0 | 3.55 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.14 Other | | 0.08877 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14427 Ave neighs/atom = 124.371 Neighbor list builds = 109 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2094548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094548 -390.29274 -390.29274 -107.53257 -61.899252 -45.468524 -215.22992 -390.29274 0 2094600 -390.29366 -390.29366 -31.475471 -32.570837 -46.256861 -15.598715 -390.29366 0 2094700 -390.29372 -390.29372 -2.6212798 -20.557224 1.5262527 11.167132 -390.29372 0 2094800 -390.29373 -390.29373 -4.9869168 -1.790539 -6.2734534 -6.896758 -390.29373 0 2094900 -390.29373 -390.29373 0.046001328 0.31432122 -0.024044106 -0.15227313 -390.29373 0 2095000 -390.29373 -390.29373 -0.051981366 -0.059383332 0.032001363 -0.12856213 -390.29373 0 2095100 -390.29373 -390.29373 -0.24597967 -0.75328412 0.29585286 -0.28050775 -390.29373 0 2095200 -390.29373 -390.29373 -0.11986415 -0.14544053 -0.027527182 -0.18662472 -390.29373 0 2095300 -390.29373 -390.29373 0.018366152 0.020405793 -0.0077425154 0.042435177 -390.29373 0 2095400 -390.29373 -390.29373 -0.0090852495 -0.0075426121 -0.025825196 0.0061120594 -390.29373 0 2095470 -390.29373 -390.29373 -0.0098719301 -0.014100628 0.0097564356 -0.025271597 -390.29373 0 Loop time of 0.702351 on 1 procs for 922 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292737722 -390.293729878 -390.293729878 Force two-norm initial, final = 0.291949 4.19489e-05 Force max component initial, final = 0.260057 3.05354e-05 Final line search alpha, max atom move = 1 3.05354e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55577 | 0.55577 | 0.55577 | 0.0 | 79.13 Neigh | 0.045047 | 0.045047 | 0.045047 | 0.0 | 6.41 Comm | 0.025475 | 0.025475 | 0.025475 | 0.0 | 3.63 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.14 Other | | 0.0749 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095470 -390.30722 -390.30722 -122.38624 -43.046635 -76.755195 -247.35689 -390.30722 0 2095500 -390.30853 -390.30853 -30.966284 -11.465834 -75.546039 -5.8869775 -390.30853 0 2095600 -390.30865 -390.30865 8.9370736 -27.759318 30.797633 23.772907 -390.30865 0 2095700 -390.30868 -390.30868 -0.47915013 -0.18413614 -0.85784273 -0.39547151 -390.30868 0 2095800 -390.30868 -390.30868 0.47496069 0.32170795 0.58545383 0.51772028 -390.30868 0 2095900 -390.30868 -390.30868 0.41392136 0.50908204 0.4845123 0.24816973 -390.30868 0 2096000 -390.30868 -390.30868 -0.011765469 -0.012832006 -0.013853215 -0.008611187 -390.30868 0 2096100 -390.30868 -390.30868 0.0076251544 0.0088397872 0.0011404579 0.012895218 -390.30868 0 2096200 -390.30868 -390.30868 0.010803693 -0.0079184581 0.022928297 0.017401241 -390.30868 0 2096300 -390.30868 -390.30868 -0.0027974073 -0.002203888 -0.0020038067 -0.0041845273 -390.30868 0 2096400 -390.30868 -390.30868 -0.0036775946 -0.0027638705 -0.004306464 -0.0039624495 -390.30868 0 2096500 -390.30868 -390.30868 -1.5612063e-05 0.00043190883 -0.0010660826 0.00058733757 -390.30868 0 2096600 -390.30868 -390.30868 1.2771664e-07 3.0743979e-06 1.5711943e-06 -4.2624423e-06 -390.30868 0 2096700 -390.30868 -390.30868 -2.7189598e-07 -2.8891479e-07 -2.7974793e-07 -2.4702521e-07 -390.30868 0 2096785 -390.30868 -390.30868 4.1681158e-09 2.157078e-09 6.4746606e-09 3.8726088e-09 -390.30868 0 Loop time of 0.930647 on 1 procs for 1315 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307216059 -390.308682145 -390.308682145 Force two-norm initial, final = 0.336456 4.46026e-11 Force max component initial, final = 0.298813 1.46495e-11 Final line search alpha, max atom move = 1 1.46495e-11 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76033 | 0.76033 | 0.76033 | 0.0 | 81.70 Neigh | 0.034695 | 0.034695 | 0.034695 | 0.0 | 3.73 Comm | 0.032886 | 0.032886 | 0.032886 | 0.0 | 3.53 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.03 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.14 Other | | 0.1011 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2096785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096785 -390.32479 -390.32479 -129.79 -26.14444 -96.409316 -266.81626 -390.32479 0 2096800 -390.32609 -390.32609 49.537103 84.906983 -1.2560572 64.960383 -390.32609 0 2096900 -390.32654 -390.32654 -9.6829468 -18.71025 -2.4475029 -7.8910878 -390.32654 0 2097000 -390.32657 -390.32657 1.8459273 0.72431504 3.5229922 1.2904747 -390.32657 0 2097100 -390.32657 -390.32657 -0.30554802 -0.91719671 0.26904998 -0.26849734 -390.32657 0 2097200 -390.32657 -390.32657 1.055352 1.3272513 0.91083013 0.92797469 -390.32657 0 2097300 -390.32657 -390.32657 -0.0036340962 0.17783734 -0.044444814 -0.14429482 -390.32657 0 2097400 -390.32657 -390.32657 -0.037641505 -0.0085491939 -0.14090839 0.036533067 -390.32657 0 2097500 -390.32657 -390.32657 -0.0041173282 -0.0051340025 -0.0012347924 -0.0059831896 -390.32657 0 2097564 -390.32657 -390.32657 -0.016802751 -0.023325783 -0.0018898931 -0.025192576 -390.32657 0 Loop time of 0.554244 on 1 procs for 779 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324788588 -390.326573719 -390.326573719 Force two-norm initial, final = 0.366021 4.42655e-05 Force max component initial, final = 0.322231 3.04259e-05 Final line search alpha, max atom move = 1 3.04259e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45569 | 0.45569 | 0.45569 | 0.0 | 82.22 Neigh | 0.016622 | 0.016622 | 0.016622 | 0.0 | 3.00 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 3.51 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.14 Other | | 0.06154 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2097564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097564 -390.34452 -390.34452 -146.62356 -20.134138 -86.546768 -333.18976 -390.34452 0 2097600 -390.34662 -390.34662 24.15731 35.853894 15.273577 21.34446 -390.34662 0 2097700 -390.34684 -390.34684 -55.976608 -56.241875 -61.533299 -50.154651 -390.34684 0 2097800 -390.34687 -390.34687 -10.088785 -10.480377 -12.296007 -7.4899724 -390.34687 0 2097900 -390.34687 -390.34687 -3.0531097 1.300754 -10.545304 0.085221152 -390.34687 0 2098000 -390.34688 -390.34688 2.5143288 1.1932883 5.1397613 1.2099369 -390.34688 0 2098100 -390.34688 -390.34688 -0.15978857 -0.48764999 0.33874605 -0.33046177 -390.34688 0 2098200 -390.34688 -390.34688 0.09496435 0.10395609 0.097097227 0.083839735 -390.34688 0 2098300 -390.34688 -390.34688 -0.0082755743 -0.0073198738 -0.009684168 -0.007822681 -390.34688 0 2098400 -390.34688 -390.34688 -0.033249927 -0.020083976 0.058273386 -0.13793919 -390.34688 0 2098500 -390.34688 -390.34688 -0.0040843464 -0.00037226484 -0.0015896886 -0.010291086 -390.34688 0 2098600 -390.34688 -390.34688 -0.0021097854 -0.0064975335 -0.0017072238 0.0018754013 -390.34688 0 2098700 -390.34688 -390.34688 0.0010542377 0.00094052626 0.00076949494 0.0014526918 -390.34688 0 2098751 -390.34688 -390.34688 -0.0010100664 -0.00084671638 -0.0010030122 -0.0011804707 -390.34688 0 Loop time of 0.853776 on 1 procs for 1187 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344520961 -390.346879745 -390.346879745 Force two-norm initial, final = 0.440103 2.15148e-06 Force max component initial, final = 0.40229 1.42537e-06 Final line search alpha, max atom move = 1 1.42537e-06 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69345 | 0.69345 | 0.69345 | 0.0 | 81.22 Neigh | 0.035831 | 0.035831 | 0.035831 | 0.0 | 4.20 Comm | 0.030233 | 0.030233 | 0.030233 | 0.0 | 3.54 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.14 Other | | 0.09284 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2098751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098751 -390.36658 -390.36658 -282.93013 -125.49754 -97.705595 -625.58724 -390.36658 0 2098800 -390.37188 -390.37188 75.33242 -3.1364375 202.38305 26.750644 -390.37188 0 2098900 -390.3722 -390.3722 1.737184 10.267023 -2.2190562 -2.8364148 -390.3722 0 2099000 -390.37224 -390.37224 2.2160624 0.17888035 6.1793669 0.28993983 -390.37224 0 2099100 -390.37225 -390.37225 -0.049521635 0.40600749 -0.8572452 0.30267281 -390.37225 0 2099200 -390.37225 -390.37225 0.24534491 0.31635468 0.24824046 0.17143958 -390.37225 0 2099300 -390.37225 -390.37225 0.72097346 1.086118 0.75651707 0.32028528 -390.37225 0 2099400 -390.37225 -390.37225 -1.1306054 -0.20524106 -2.6587256 -0.52784953 -390.37225 0 2099500 -390.37225 -390.37225 -0.025447015 -0.050386748 -0.047537723 0.021583426 -390.37225 0 2099600 -390.37225 -390.37225 0.015500494 0.021021517 0.0079423407 0.017537625 -390.37225 0 2099700 -390.37225 -390.37225 0.019034382 0.013215704 0.016880383 0.027007059 -390.37225 0 2099800 -390.37225 -390.37225 0.00065081545 0.00062175962 0.00022417533 0.0011065114 -390.37225 0 2099894 -390.37225 -390.37225 4.8137788e-08 4.5154294e-07 -1.1326489e-06 8.2551929e-07 -390.37225 0 Loop time of 0.804011 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366579649 -390.372249313 -390.372249313 Force two-norm initial, final = 0.799559 1.98139e-09 Force max component initial, final = 0.755112 1.36622e-09 Final line search alpha, max atom move = 1 1.36622e-09 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63808 | 0.63808 | 0.63808 | 0.0 | 79.36 Neigh | 0.050195 | 0.050195 | 0.050195 | 0.0 | 6.24 Comm | 0.029018 | 0.029018 | 0.029018 | 0.0 | 3.61 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.14 Other | | 0.08539 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2099894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099894 -390.40195 -390.40195 -329.91801 -161.63818 -103.69194 -724.42391 -390.40195 0 2099900 -390.40629 -390.40629 -215.06516 -193.88595 -223.12613 -228.1834 -390.40629 0 2100000 -390.4089 -390.4089 -12.746214 -59.058499 13.971981 6.8478761 -390.4089 0 2100100 -390.40898 -390.40898 -1.928933 -1.0181027 -1.2474027 -3.5212938 -390.40898 0 2100200 -390.409 -390.409 -1.3394843 -2.5984744 -0.40649486 -1.0134837 -390.409 0 2100300 -390.409 -390.409 -0.13471047 -0.096332907 -0.210004 -0.097794512 -390.409 0 2100400 -390.409 -390.409 0.38960455 0.17252173 0.33629019 0.66000174 -390.409 0 2100500 -390.409 -390.409 0.25715832 0.29189019 -0.07466063 0.5542454 -390.409 0 2100600 -390.409 -390.409 0.079797301 0.12819914 0.036674576 0.074518181 -390.409 0 2100700 -390.409 -390.409 0.0033434289 0.0086279401 -0.018807036 0.020209383 -390.409 0 2100709 -390.409 -390.409 -0.037973331 -0.0051550653 -0.10654971 -0.0022152143 -390.409 0 Loop time of 0.645101 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401945514 -390.409004038 -390.409004038 Force two-norm initial, final = 0.927543 0.000132276 Force max component initial, final = 0.873873 0.000128445 Final line search alpha, max atom move = 1 0.000128445 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49313 | 0.49313 | 0.49313 | 0.0 | 76.44 Neigh | 0.059319 | 0.059319 | 0.059319 | 0.0 | 9.20 Comm | 0.024085 | 0.024085 | 0.024085 | 0.0 | 3.73 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.14 Other | | 0.0675 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2100709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100709 -390.44675 -390.44675 -362.60808 -196.4744 -128.80315 -762.54669 -390.44675 0 2100800 -390.45427 -390.45427 25.707816 38.791097 42.947808 -4.6154563 -390.45427 0 2100900 -390.45448 -390.45448 -1.0512025 -1.2663361 0.23248352 -2.119755 -390.45448 0 2101000 -390.4545 -390.4545 -2.7484653 -3.1765339 -2.213537 -2.855325 -390.4545 0 2101100 -390.4545 -390.4545 0.23922902 0.29678773 0.0090529589 0.41184637 -390.4545 0 2101200 -390.4545 -390.4545 0.0069703747 -0.45608575 0.83846351 -0.36146664 -390.4545 0 2101300 -390.4545 -390.4545 -0.084851285 -0.16483864 -0.064380075 -0.025335135 -390.4545 0 2101400 -390.4545 -390.4545 0.017514102 0.10861004 0.055595678 -0.11166341 -390.4545 0 2101500 -390.4545 -390.4545 0.0028314807 -0.0052677756 0.011165176 0.0025970416 -390.4545 0 2101600 -390.4545 -390.4545 0.004759924 0.0041980754 0.0083255007 0.001756196 -390.4545 0 2101624 -390.4545 -390.4545 0.0054623437 0.0030384148 0.0068443852 0.006504231 -390.4545 0 Loop time of 0.691241 on 1 procs for 915 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446750619 -390.454498085 -390.454498085 Force two-norm initial, final = 0.98755 1.21195e-05 Force max component initial, final = 0.919332 8.24602e-06 Final line search alpha, max atom move = 1 8.24602e-06 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53729 | 0.53729 | 0.53729 | 0.0 | 77.73 Neigh | 0.0539 | 0.0539 | 0.0539 | 0.0 | 7.80 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 3.70 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.14 Other | | 0.07327 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2101624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101624 -390.49947 -390.49947 -348.13486 -191.49754 -118.57049 -734.33653 -390.49947 0 2101700 -390.50677 -390.50677 8.8134049 9.6558098 7.7106186 9.0737861 -390.50677 0 2101800 -390.50703 -390.50703 18.93073 38.995665 -14.394554 32.19108 -390.50703 0 2101900 -390.50705 -390.50705 0.50261399 0.074347792 0.32372263 1.1097715 -390.50705 0 2102000 -390.50705 -390.50705 -0.053638389 -0.046684369 -0.071346322 -0.042884475 -390.50705 0 2102100 -390.50705 -390.50705 -0.00014627735 -0.011343133 0.056580324 -0.045676023 -390.50705 0 2102200 -390.50705 -390.50705 0.11475909 0.17926061 -0.11664237 0.28165902 -390.50705 0 2102300 -390.50705 -390.50705 -0.46765576 -0.64156795 -0.41955297 -0.34184637 -390.50705 0 2102400 -390.50705 -390.50705 0.01403193 0.010854359 0.0084480544 0.022793377 -390.50705 0 2102471 -390.50705 -390.50705 -0.00032651278 0.0021111457 -0.0019000575 -0.0011906265 -390.50705 0 Loop time of 0.6297 on 1 procs for 847 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499469519 -390.507049538 -390.507049538 Force two-norm initial, final = 0.953067 4.02567e-06 Force max component initial, final = 0.884795 2.54182e-06 Final line search alpha, max atom move = 1 2.54182e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49381 | 0.49381 | 0.49381 | 0.0 | 78.42 Neigh | 0.044874 | 0.044874 | 0.044874 | 0.0 | 7.13 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 3.68 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.13 Other | | 0.06686 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2102471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102471 -390.55365 -390.55365 -290.57954 -155.47585 -82.141795 -634.12099 -390.55365 0 2102500 -390.55886 -390.55886 -11.631092 -33.973612 -37.922883 37.003219 -390.55886 0 2102600 -390.55945 -390.55945 10.92892 1.1638994 12.14584 19.477021 -390.55945 0 2102700 -390.5595 -390.5595 0.17586777 0.77198934 1.0878981 -1.3322841 -390.5595 0 2102800 -390.5595 -390.5595 -0.11895949 -0.063012497 -0.24694319 -0.046922792 -390.5595 0 2102900 -390.5595 -390.5595 0.22475343 0.24578058 0.15953299 0.26894672 -390.5595 0 2103000 -390.5595 -390.5595 0.037684784 -0.015962822 0.062774621 0.066242552 -390.5595 0 2103100 -390.5595 -390.5595 0.019980246 0.021508374 0.020600574 0.017831789 -390.5595 0 2103200 -390.5595 -390.5595 0.037567774 0.029201977 -0.0038341887 0.087335533 -390.5595 0 2103300 -390.5595 -390.5595 0.00080328875 -0.00099479423 0.0043909262 -0.00098626575 -390.5595 0 2103393 -390.5595 -390.5595 -4.0139425e-05 -4.6852697e-05 -3.7241376e-05 -3.6324201e-05 -390.5595 0 Loop time of 0.652842 on 1 procs for 922 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.553646578 -390.559503285 -390.559503285 Force two-norm initial, final = 0.818052 1.05855e-07 Force max component initial, final = 0.763619 5.63847e-08 Final line search alpha, max atom move = 1 5.63847e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50867 | 0.50867 | 0.50867 | 0.0 | 77.92 Neigh | 0.050731 | 0.050731 | 0.050731 | 0.0 | 7.77 Comm | 0.024144 | 0.024144 | 0.024144 | 0.0 | 3.70 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.15 Other | | 0.06816 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2103393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103393 -390.60032 -390.60032 -231.104 -139.64807 -44.233574 -509.43037 -390.60032 0 2103400 -390.60256 -390.60256 -24.040702 -113.14485 -4.8561643 45.878905 -390.60256 0 2103500 -390.60369 -390.60369 8.0979563 21.365351 9.5753807 -6.6468625 -390.60369 0 2103600 -390.60373 -390.60373 1.9763392 0.7915111 2.3357565 2.8017501 -390.60373 0 2103700 -390.60374 -390.60374 -0.29300553 -0.48339158 -0.16021423 -0.23541077 -390.60374 0 2103800 -390.60374 -390.60374 -0.14372688 -0.1583036 -0.13343853 -0.13943851 -390.60374 0 2103900 -390.60374 -390.60374 0.052072077 -0.019987841 0.077655459 0.098548613 -390.60374 0 2104000 -390.60374 -390.60374 0.019354215 0.052999189 0.018451301 -0.013387844 -390.60374 0 2104100 -390.60374 -390.60374 -0.0089405155 0.039731386 -0.062416467 -0.0041364653 -390.60374 0 2104185 -390.60374 -390.60374 0.0039160175 0.00381506 0.0033993797 0.0045336126 -390.60374 0 Loop time of 0.590863 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.600319631 -390.603737687 -390.603737687 Force two-norm initial, final = 0.659515 8.44032e-06 Force max component initial, final = 0.613166 5.45826e-06 Final line search alpha, max atom move = 1 5.45826e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46136 | 0.46136 | 0.46136 | 0.0 | 78.08 Neigh | 0.044696 | 0.044696 | 0.044696 | 0.0 | 7.56 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 3.68 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.14 Other | | 0.06212 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 127 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2104185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104185 -390.63153 -390.63153 -146.60332 -116.92878 1.9618167 -324.84301 -390.63153 0 2104200 -390.63262 -390.63262 -62.751841 46.711133 -161.49616 -73.470496 -390.63262 0 2104300 -390.63296 -390.63296 -22.905062 -20.539974 -21.416739 -26.758471 -390.63296 0 2104400 -390.63298 -390.63298 -0.13768299 -0.15706661 -0.22738707 -0.028595296 -390.63298 0 2104500 -390.63298 -390.63298 1.8863795 0.37128051 3.5162647 1.7715934 -390.63298 0 2104600 -390.63298 -390.63298 -0.010845293 -0.0057850687 -0.0054945749 -0.021256234 -390.63298 0 2104601 -390.63298 -390.63298 0.034625811 0.035062154 0.037880798 0.030934482 -390.63298 0 Loop time of 0.332099 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.631532698 -390.632982301 -390.632982301 Force two-norm initial, final = 0.429457 8.23343e-05 Force max component initial, final = 0.390867 4.55632e-05 Final line search alpha, max atom move = 1 4.55632e-05 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24143 | 0.24143 | 0.24143 | 0.0 | 72.70 Neigh | 0.043855 | 0.043855 | 0.043855 | 0.0 | 13.21 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 3.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.12 Other | | 0.03328 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2104601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104601 -390.64349 -390.64349 -60.202997 -96.237136 38.535609 -122.90746 -390.64349 0 2104700 -390.64369 -390.64369 -1.4372579 -1.236262 -1.4592668 -1.616245 -390.64369 0 2104800 -390.6437 -390.6437 1.6562771 1.7788382 1.6991708 1.4908223 -390.6437 0 2104900 -390.6437 -390.6437 0.4669142 0.5157862 0.35361975 0.53133665 -390.6437 0 2105000 -390.6437 -390.6437 -0.030800144 -0.066187919 -0.015064594 -0.01114792 -390.6437 0 2105100 -390.6437 -390.6437 0.0073349298 0.017367581 -0.01620734 0.020844548 -390.6437 0 2105200 -390.6437 -390.6437 -0.00071632486 0.0029260327 -0.0047631114 -0.00031189593 -390.6437 0 2105300 -390.6437 -390.6437 -2.8942775e-05 1.3827522e-05 3.9608918e-05 -0.00014026477 -390.6437 0 2105400 -390.6437 -390.6437 -9.2858356e-09 1.4209887e-08 -2.5406148e-08 -1.6661245e-08 -390.6437 0 2105435 -390.6437 -390.6437 1.2833112e-08 1.3633801e-08 1.307187e-08 1.1793666e-08 -390.6437 0 Loop time of 0.593529 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.643488015 -390.643696465 -390.643696465 Force two-norm initial, final = 0.197709 3.39482e-11 Force max component initial, final = 0.147858 1.64018e-11 Final line search alpha, max atom move = 1 1.64018e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48552 | 0.48552 | 0.48552 | 0.0 | 81.80 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 3.41 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 3.53 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.15 Other | | 0.06581 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14547 Ave neighs/atom = 125.405 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2105435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105435 -390.63701 -390.63701 27.898487 -59.604925 67.847241 75.453146 -390.63701 0 2105500 -390.6371 -390.6371 -0.65108215 -1.3366 -0.90650295 0.28985654 -390.6371 0 2105600 -390.6371 -390.6371 0.70115074 0.73064615 0.85267205 0.52013403 -390.6371 0 2105700 -390.6371 -390.6371 -0.011203052 -0.068911718 0.015384207 0.019918355 -390.6371 0 2105800 -390.6371 -390.6371 -0.0015542923 0.0027970586 -0.0069679344 -0.0004920012 -390.6371 0 2105900 -390.6371 -390.6371 0.0037989734 0.0047693752 0.0023114738 0.0043160711 -390.6371 0 2106000 -390.6371 -390.6371 7.1584784e-05 3.8393944e-05 -2.3549559e-05 0.00019990997 -390.6371 0 2106100 -390.6371 -390.6371 5.4697747e-06 1.5511503e-05 -1.8981102e-05 1.9878923e-05 -390.6371 0 2106149 -390.6371 -390.6371 9.7604006e-08 1.3304201e-07 -3.1244248e-09 1.6289443e-07 -390.6371 0 Loop time of 0.50073 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -390.637010026 -390.637100734 -390.637100734 Force two-norm initial, final = 0.144115 6.61475e-10 Force max component initial, final = 0.0907625 1.95936e-10 Final line search alpha, max atom move = 0.5 9.79681e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41695 | 0.41695 | 0.41695 | 0.0 | 83.27 Neigh | 0.0086195 | 0.0086195 | 0.0086195 | 0.0 | 1.72 Comm | 0.017481 | 0.017481 | 0.017481 | 0.0 | 3.49 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.14 Other | | 0.05684 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 125.25 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106149 -390.61718 -390.61718 99.655507 -17.919106 88.267865 228.61776 -390.61718 0 2106200 -390.61783 -390.61783 -22.496098 -5.7794103 -35.899023 -25.80986 -390.61783 0 2106300 -390.61787 -390.61787 1.1538289 2.2518056 -0.04655404 1.2562351 -390.61787 0 2106400 -390.61787 -390.61787 -0.26528982 0.11557021 -0.61169346 -0.2997462 -390.61787 0 2106500 -390.61787 -390.61787 -0.010464547 -0.013722944 0.0076739043 -0.025344602 -390.61787 0 2106600 -390.61787 -390.61787 0.0085690877 0.0050217088 0.011454151 0.0092314032 -390.61787 0 2106700 -390.61787 -390.61787 0.0028570002 0.0098337869 -0.0044351392 0.0031723528 -390.61787 0 2106722 -390.61787 -390.61787 0.0019637762 0.0034146423 0.0011608801 0.0013158064 -390.61787 0 Loop time of 0.42606 on 1 procs for 573 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.617179353 -390.617867566 -390.617867566 Force two-norm initial, final = 0.305675 7.89554e-06 Force max component initial, final = 0.275014 4.10872e-06 Final line search alpha, max atom move = 1 4.10872e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33448 | 0.33448 | 0.33448 | 0.0 | 78.50 Neigh | 0.029296 | 0.029296 | 0.029296 | 0.0 | 6.88 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 3.64 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.13 Other | | 0.04607 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106722 -390.59059 -390.59059 147.56726 35.381691 91.142966 316.17713 -390.59059 0 2106800 -390.59182 -390.59182 3.40847 2.6090187 -4.2379048 11.854296 -390.59182 0 2106900 -390.59185 -390.59185 3.4227344 5.2937882 0.22195299 4.752462 -390.59185 0 2107000 -390.59186 -390.59186 -1.143728 -1.4860424 -0.14307156 -1.80207 -390.59186 0 2107100 -390.59186 -390.59186 -0.17993601 -0.12814009 -0.073209891 -0.33845805 -390.59186 0 2107200 -390.59186 -390.59186 -0.093943244 -0.084423678 -0.10641928 -0.09098677 -390.59186 0 2107300 -390.59186 -390.59186 -0.022746767 0.034298925 -0.14724383 0.044704599 -390.59186 0 2107336 -390.59186 -390.59186 -0.0037280118 0.011741246 -0.044147744 0.021222463 -390.59186 0 Loop time of 0.471934 on 1 procs for 614 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.590585091 -390.591860841 -390.591860841 Force two-norm initial, final = 0.411692 6.62859e-05 Force max component initial, final = 0.380394 5.3129e-05 Final line search alpha, max atom move = 1 5.3129e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34575 | 0.34575 | 0.34575 | 0.0 | 73.26 Neigh | 0.060155 | 0.060155 | 0.060155 | 0.0 | 12.75 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 3.93 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.14 Other | | 0.04669 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2107336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107336 -390.60908 -390.60908 -85.641273 -20.476585 -32.028992 -204.41824 -390.60908 0 2107400 -390.60968 -390.60968 -32.279561 -29.312395 -39.327446 -28.198841 -390.60968 0 2107500 -390.60971 -390.60971 3.6144032 3.6211137 3.9911815 3.2309142 -390.60971 0 2107600 -390.60971 -390.60971 -0.11553527 0.11249393 -0.51074272 0.051642957 -390.60971 0 2107700 -390.60971 -390.60971 -0.094652245 -0.9096031 0.16801848 0.45762789 -390.60971 0 2107800 -390.60971 -390.60971 -0.03194856 -0.03003442 -0.051918049 -0.01389321 -390.60971 0 2107900 -390.60971 -390.60971 -0.027340461 -0.040634814 -0.0016891711 -0.039697399 -390.60971 0 2108000 -390.60971 -390.60971 -0.03329476 -0.0078652128 -0.036269079 -0.055749988 -390.60971 0 2108100 -390.60971 -390.60971 0.0012385999 0.001064358 0.0011416415 0.0015098003 -390.60971 0 2108200 -390.60971 -390.60971 0.00026190884 -0.00034741044 0.0011545049 -2.136796e-05 -390.60971 0 2108300 -390.60971 -390.60971 0.0028577588 0.0033178182 0.0019232863 0.0033321721 -390.60971 0 2108400 -390.60971 -390.60971 3.9533335e-06 -3.2269043e-05 9.3702433e-05 -4.957339e-05 -390.60971 0 2108500 -390.60971 -390.60971 4.2167184e-07 -1.6332625e-07 1.2621822e-07 1.3021236e-06 -390.60971 0 2108501 -390.60971 -390.60971 -5.8924387e-06 -4.6635279e-06 -5.7830372e-06 -7.2307509e-06 -390.60971 0 Loop time of 0.853785 on 1 procs for 1165 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.609077611 -390.609713704 -390.609713704 Force two-norm initial, final = 0.259666 1.30033e-08 Force max component initial, final = 0.24599 8.70207e-09 Final line search alpha, max atom move = 1 8.70207e-09 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69442 | 0.69442 | 0.69442 | 0.0 | 81.33 Neigh | 0.033729 | 0.033729 | 0.033729 | 0.0 | 3.95 Comm | 0.030068 | 0.030068 | 0.030068 | 0.0 | 3.52 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.15 Other | | 0.09406 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2108501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108501 -390.58091 -390.58091 174.73322 86.156188 95.727563 342.31589 -390.58091 0 2108600 -390.58239 -390.58239 -0.82459305 1.1606268 0.80676936 -4.4411753 -390.58239 0 2108700 -390.58243 -390.58243 1.983936 2.3398594 -1.2366314 4.8485801 -390.58243 0 2108800 -390.58243 -390.58243 0.66353906 0.75850597 0.57852119 0.65359002 -390.58243 0 2108900 -390.58243 -390.58243 0.9710895 -1.0079046 3.3491818 0.57199128 -390.58243 0 2109000 -390.58244 -390.58244 0.17177688 0.17230724 0.17145269 0.17157071 -390.58244 0 2109100 -390.58244 -390.58244 -0.0083335472 -0.018251013 0.013662599 -0.020412228 -390.58244 0 2109200 -390.58244 -390.58244 -0.018538504 -0.0071008836 -0.010131034 -0.038383595 -390.58244 0 2109300 -390.58244 -390.58244 -0.0010123623 -0.00060035102 -0.0017228323 -0.00071390375 -390.58244 0 2109400 -390.58244 -390.58244 -0.0016885949 -0.00017030798 -0.0011372274 -0.0037582492 -390.58244 0 2109500 -390.58244 -390.58244 -0.0031469175 -0.00082382117 -0.0051932815 -0.0034236499 -390.58244 0 2109600 -390.58244 -390.58244 -0.0005408476 -0.00060754823 -0.00050423819 -0.00051075638 -390.58244 0 2109700 -390.58244 -390.58244 6.9814223e-08 3.8196593e-08 7.9516202e-08 9.1729874e-08 -390.58244 0 2109800 -390.58244 -390.58244 -3.7446494e-08 -1.799194e-08 -5.5687445e-08 -3.8660097e-08 -390.58244 0 2109832 -390.58244 -390.58244 -9.8141429e-09 -1.4900373e-08 -1.0924167e-08 -3.6178887e-09 -390.58244 0 Loop time of 0.989122 on 1 procs for 1331 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.580910168 -390.582435063 -390.582435063 Force two-norm initial, final = 0.453726 2.57312e-11 Force max component initial, final = 0.411869 1.79321e-11 Final line search alpha, max atom move = 1 1.79321e-11 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78909 | 0.78909 | 0.78909 | 0.0 | 79.78 Neigh | 0.056004 | 0.056004 | 0.056004 | 0.0 | 5.66 Comm | 0.035623 | 0.035623 | 0.035623 | 0.0 | 3.60 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.14 Other | | 0.1067 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2109832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109832 -390.55593 -390.55593 197.64788 155.37402 86.300987 351.26865 -390.55593 0 2109900 -390.55726 -390.55726 5.906368 15.999436 -15.610274 17.329942 -390.55726 0 2110000 -390.55731 -390.55731 1.6775489 -1.7345568 2.9267307 3.8404728 -390.55731 0 2110100 -390.55732 -390.55732 -0.33608356 -1.0792498 0.045129613 0.025869527 -390.55732 0 2110200 -390.55732 -390.55732 -0.044257788 -0.11050259 -0.012483967 -0.0097868097 -390.55732 0 2110300 -390.55732 -390.55732 0.90340994 1.2440505 0.63923469 0.82694463 -390.55732 0 2110359 -390.55732 -390.55732 -0.047873097 -0.0067768963 -0.050688079 -0.086154316 -390.55732 0 Loop time of 0.416853 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.555926165 -390.5573168 -390.5573168 Force two-norm initial, final = 0.486159 0.000123405 Force max component initial, final = 0.422757 0.00010368 Final line search alpha, max atom move = 1 0.00010368 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31303 | 0.31303 | 0.31303 | 0.0 | 75.09 Neigh | 0.044586 | 0.044586 | 0.044586 | 0.0 | 10.70 Comm | 0.015869 | 0.015869 | 0.015869 | 0.0 | 3.81 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.14 Other | | 0.04268 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 114 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2110359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110359 -390.53632 -390.53632 214.17145 231.22763 76.168773 335.11794 -390.53632 0 2110400 -390.53767 -390.53767 -11.714542 -38.607081 -14.508107 17.971562 -390.53767 0 2110500 -390.53778 -390.53778 -4.5020224 -4.9965316 -8.744615 0.23507947 -390.53778 0 2110600 -390.5378 -390.5378 -0.40022059 0.78521971 -0.16984279 -1.8160387 -390.5378 0 2110700 -390.5378 -390.5378 0.021476672 -0.043710539 0.043421645 0.064718911 -390.5378 0 2110800 -390.5378 -390.5378 0.16653522 0.26625653 0.27173777 -0.038388626 -390.5378 0 2110900 -390.5378 -390.5378 0.039680724 0.039824714 -0.016393831 0.09561129 -390.5378 0 2111000 -390.5378 -390.5378 0.01383476 0.0050420204 0.011813778 0.024648483 -390.5378 0 2111100 -390.5378 -390.5378 0.018856674 0.017791455 0.02333354 0.015445025 -390.5378 0 2111200 -390.5378 -390.5378 0.0082056177 0.0027515593 0.012462548 0.0094027461 -390.5378 0 2111289 -390.5378 -390.5378 -0.00092076539 -0.001775914 0.0023133918 -0.003299774 -390.5378 0 Loop time of 0.695524 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.536318318 -390.537795704 -390.537795704 Force two-norm initial, final = 0.508252 5.74605e-06 Force max component initial, final = 0.403408 3.97239e-06 Final line search alpha, max atom move = 1 3.97239e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55187 | 0.55187 | 0.55187 | 0.0 | 79.35 Neigh | 0.042093 | 0.042093 | 0.042093 | 0.0 | 6.05 Comm | 0.02533 | 0.02533 | 0.02533 | 0.0 | 3.64 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.14 Other | | 0.07505 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14511 ave 14511 max 14511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14511 Ave neighs/atom = 125.095 Neighbor list builds = 115 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2111289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111289 -390.52493 -390.52493 205.83275 252.55183 62.580159 302.36626 -390.52493 0 2111300 -390.52555 -390.52555 61.025217 59.70717 46.316245 77.052235 -390.52555 0 2111400 -390.5259 -390.5259 2.6438749 3.5062639 1.7953258 2.6300351 -390.5259 0 2111500 -390.52592 -390.52592 2.5233444 0.87330867 0.59514064 6.1015838 -390.52592 0 2111600 -390.52592 -390.52592 1.6244548 0.75520112 1.713991 2.4041722 -390.52592 0 2111700 -390.52592 -390.52592 -0.84635319 -0.43283988 -2.0978094 -0.0084103295 -390.52592 0 2111800 -390.52592 -390.52592 -0.048914375 -0.035522949 -0.022414075 -0.088806102 -390.52592 0 2111900 -390.52592 -390.52592 0.039818455 0.058735291 0.037592471 0.023127603 -390.52592 0 2112000 -390.52592 -390.52592 0.014017868 0.015713256 0.012516638 0.013823709 -390.52592 0 2112100 -390.52592 -390.52592 0.012012159 0.012054723 0.013094954 0.010886801 -390.52592 0 2112200 -390.52592 -390.52592 0.0055908283 -0.0016474449 0.017597404 0.00082252579 -390.52592 0 2112291 -390.52592 -390.52592 -0.0019002547 -0.0041369462 0.0012633761 -0.002827194 -390.52592 0 Loop time of 0.74118 on 1 procs for 1002 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524930644 -390.525922233 -390.525922233 Force two-norm initial, final = 0.487027 6.89505e-06 Force max component initial, final = 0.3641 4.98127e-06 Final line search alpha, max atom move = 1 4.98127e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58728 | 0.58728 | 0.58728 | 0.0 | 79.24 Neigh | 0.045533 | 0.045533 | 0.045533 | 0.0 | 6.14 Comm | 0.026796 | 0.026796 | 0.026796 | 0.0 | 3.62 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.14 Other | | 0.0803 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14503 ave 14503 max 14503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14503 Ave neighs/atom = 125.026 Neighbor list builds = 127 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2112291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112291 -390.51699 -390.51699 82.064288 24.492428 28.278828 193.42161 -390.51699 0 2112300 -390.51715 -390.51715 -64.458067 -49.459667 -68.020163 -75.894372 -390.51715 0 2112400 -390.51728 -390.51728 -7.5039128 -6.7571066 -9.8380288 -5.916603 -390.51728 0 2112500 -390.51729 -390.51729 -5.7131817 -4.9601062 -7.9629916 -4.2164472 -390.51729 0 2112600 -390.51729 -390.51729 -0.12677586 0.19512335 -0.29031032 -0.2851406 -390.51729 0 2112700 -390.51729 -390.51729 0.038760914 0.00055590017 0.061426625 0.054300217 -390.51729 0 2112785 -390.51729 -390.51729 -0.00069511676 -0.00074180471 -0.00074715423 -0.00059639136 -390.51729 0 Loop time of 0.392077 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516993035 -390.517291048 -390.517291048 Force two-norm initial, final = 0.240293 3.37863e-06 Force max component initial, final = 0.232982 9.00138e-07 Final line search alpha, max atom move = 1 9.00138e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29794 | 0.29794 | 0.29794 | 0.0 | 75.99 Neigh | 0.037668 | 0.037668 | 0.037668 | 0.0 | 9.61 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 3.83 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.13 Other | | 0.04087 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2112785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112785 -390.5081 -390.5081 52.70759 -0.086246331 14.964489 143.24453 -390.5081 0 2112800 -390.50818 -390.50818 53.824696 55.034795 58.789789 47.649504 -390.50818 0 2112900 -390.50824 -390.50824 1.1332767 1.7340584 -5.0146314 6.6804032 -390.50824 0 2113000 -390.50825 -390.50825 -2.9242232 -1.9483983 -5.0748721 -1.7493993 -390.50825 0 2113100 -390.50825 -390.50825 -0.21974773 -0.20708681 -0.18445617 -0.26770019 -390.50825 0 2113200 -390.50825 -390.50825 0.10633639 0.060821444 0.10416298 0.15402475 -390.50825 0 2113300 -390.50825 -390.50825 0.012917129 0.01267089 0.017791942 0.0082885563 -390.50825 0 2113400 -390.50825 -390.50825 -0.0048456225 -0.031069547 -0.0024655043 0.018998184 -390.50825 0 2113414 -390.50825 -390.50825 -0.0083262591 -0.0092607707 -0.020309311 0.0045913043 -390.50825 0 Loop time of 0.500601 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508102026 -390.508252383 -390.508252383 Force two-norm initial, final = 0.174463 3.20669e-05 Force max component initial, final = 0.172562 2.44692e-05 Final line search alpha, max atom move = 1 2.44692e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36946 | 0.36946 | 0.36946 | 0.0 | 73.80 Neigh | 0.060661 | 0.060661 | 0.060661 | 0.0 | 12.12 Comm | 0.019196 | 0.019196 | 0.019196 | 0.0 | 3.83 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.14 Other | | 0.0504 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2113414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113414 -390.49868 -390.49868 42.443876 6.8965863 7.6492086 112.78583 -390.49868 0 2113500 -390.49874 -390.49874 0.46731676 1.005332 2.7597222 -2.3631038 -390.49874 0 2113600 -390.49874 -390.49874 -0.73238762 -1.6233398 -1.0080921 0.43426907 -390.49874 0 2113700 -390.49874 -390.49874 0.32468465 1.1568403 -1.3394197 1.1566333 -390.49874 0 2113800 -390.49874 -390.49874 -0.16164307 -0.1948099 -0.28934291 -0.00077640561 -390.49874 0 2113867 -390.49874 -390.49874 -0.011189254 0.0061881498 -0.028830961 -0.010924952 -390.49874 0 Loop time of 0.350398 on 1 procs for 453 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498680737 -390.498743759 -390.498743759 Force two-norm initial, final = 0.137268 4.57039e-05 Force max component initial, final = 0.135882 3.47383e-05 Final line search alpha, max atom move = 1 3.47383e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27834 | 0.27834 | 0.27834 | 0.0 | 79.44 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 6.05 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 3.59 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.13 Other | | 0.0377 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2113867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113867 -390.49063 -390.49063 -54.688138 -181.91226 -16.448773 34.296623 -390.49063 0 2113900 -390.4908 -390.4908 8.2574526 6.4430535 12.85314 5.4761641 -390.4908 0 2114000 -390.4908 -390.4908 0.85155947 0.67465599 0.87592376 1.0040987 -390.4908 0 2114100 -390.4908 -390.4908 -0.044344652 -0.079276658 0.096709466 -0.15046676 -390.4908 0 2114200 -390.4908 -390.4908 -0.016830497 -0.0052929697 -0.0025516002 -0.042646921 -390.4908 0 2114268 -390.4908 -390.4908 -0.014100623 -0.025779299 0.0067146053 -0.023237175 -390.4908 0 Loop time of 0.282427 on 1 procs for 401 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490628185 -390.490803754 -390.490803754 Force two-norm initial, final = 0.227535 4.6991e-05 Force max component initial, final = 0.219177 3.10678e-05 Final line search alpha, max atom move = 1 3.10678e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23634 | 0.23634 | 0.23634 | 0.0 | 83.68 Neigh | 0.0050597 | 0.0050597 | 0.0050597 | 0.0 | 1.79 Comm | 0.0095079 | 0.0095079 | 0.0095079 | 0.0 | 3.37 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.15 Other | | 0.03102 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2114268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114268 -390.48935 -390.48935 -100.18033 -257.32379 -33.997056 -9.2201282 -390.48935 0 2114300 -390.48973 -390.48973 -12.681326 -6.7722243 -14.747892 -16.523863 -390.48973 0 2114400 -390.48973 -390.48973 2.6592854 2.3288176 3.843871 1.8051675 -390.48973 0 2114500 -390.48974 -390.48974 -0.16986972 -0.10349878 -0.29188852 -0.11422186 -390.48974 0 2114600 -390.48974 -390.48974 -0.0056763075 -0.030684905 -0.038738184 0.052394166 -390.48974 0 2114700 -390.48974 -390.48974 -0.0014044537 0.014212895 -0.029851661 0.011425405 -390.48974 0 2114800 -390.48974 -390.48974 0.0048990078 0.0028379789 0.010755729 0.0011033149 -390.48974 0 2114889 -390.48974 -390.48974 -0.0086668874 -0.0061778672 -0.004456109 -0.015366686 -390.48974 0 Loop time of 0.469201 on 1 procs for 621 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489353064 -390.489735206 -390.489735206 Force two-norm initial, final = 0.319052 2.20023e-05 Force max component initial, final = 0.310011 1.85076e-05 Final line search alpha, max atom move = 1 1.85076e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38726 | 0.38726 | 0.38726 | 0.0 | 82.54 Neigh | 0.013246 | 0.013246 | 0.013246 | 0.0 | 2.82 Comm | 0.016007 | 0.016007 | 0.016007 | 0.0 | 3.41 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.14 Other | | 0.05192 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2114889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114889 -390.49453 -390.49453 -80.247278 -166.42173 -43.943144 -30.376961 -390.49453 0 2114900 -390.49492 -390.49492 21.000399 6.5069676 36.061677 20.432553 -390.49492 0 2115000 -390.49499 -390.49499 7.3587959 6.4710608 10.209427 5.3959002 -390.49499 0 2115100 -390.495 -390.495 0.91766052 0.43331619 1.0867405 1.2329249 -390.495 0 2115200 -390.495 -390.495 0.87105594 0.4695649 1.2342643 0.9093386 -390.495 0 2115300 -390.495 -390.495 -0.01721902 -0.032936354 -0.0019960196 -0.016724686 -390.495 0 2115365 -390.495 -390.495 -0.0097808979 -0.013966936 0.0022904805 -0.017666238 -390.495 0 Loop time of 0.374752 on 1 procs for 476 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494528307 -390.49500021 -390.49500021 Force two-norm initial, final = 0.221175 6.54171e-05 Force max component initial, final = 0.200462 2.12756e-05 Final line search alpha, max atom move = 1 2.12756e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2948 | 0.2948 | 0.2948 | 0.0 | 78.67 Neigh | 0.02646 | 0.02646 | 0.02646 | 0.0 | 7.06 Comm | 0.013405 | 0.013405 | 0.013405 | 0.0 | 3.58 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.13 Other | | 0.03949 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2115365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115365 -390.50382 -390.50382 -40.603042 -90.115562 -38.971951 7.278388 -390.50382 0 2115400 -390.50422 -390.50422 -3.0620527 -2.7610536 -4.6714982 -1.7536062 -390.50422 0 2115500 -390.50422 -390.50422 -0.36444392 -0.46647659 0.41283985 -1.039695 -390.50422 0 2115600 -390.50422 -390.50422 0.031965755 0.12734025 0.21372352 -0.2451665 -390.50422 0 2115700 -390.50422 -390.50422 0.021133906 0.01743627 0.016904738 0.029060711 -390.50422 0 2115800 -390.50422 -390.50422 -0.0014063912 -0.0072122963 -0.0033894737 0.0063825963 -390.50422 0 2115900 -390.50422 -390.50422 0.0012370163 0.020337679 -0.01912335 0.0024967192 -390.50422 0 2115945 -390.50422 -390.50422 -0.0010218476 -0.0015556012 -0.00093806995 -0.00057187165 -390.50422 0 Loop time of 0.393662 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503817961 -390.504221171 -390.504221171 Force two-norm initial, final = 0.135878 2.58538e-06 Force max component initial, final = 0.108527 1.87354e-06 Final line search alpha, max atom move = 1 1.87354e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3314 | 0.3314 | 0.3314 | 0.0 | 84.18 Neigh | 0.004503 | 0.004503 | 0.004503 | 0.0 | 1.14 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 3.39 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.15 Other | | 0.04372 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2115945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115945 -390.51444 -390.51444 9.8183881 -21.660995 -28.304114 79.420273 -390.51444 0 2116000 -390.51471 -390.51471 6.2236365 2.8063829 8.2352833 7.6292433 -390.51471 0 2116100 -390.51471 -390.51471 -0.13490906 -0.065168728 -0.0023522683 -0.33720618 -390.51471 0 2116200 -390.51471 -390.51471 0.066569678 0.20242626 -0.077216372 0.074499149 -390.51471 0 2116300 -390.51471 -390.51471 0.012473934 0.011973245 -0.010867611 0.036316168 -390.51471 0 2116400 -390.51471 -390.51471 0.080413245 0.12049433 0.089540063 0.031205344 -390.51471 0 2116500 -390.51471 -390.51471 0.0045251586 0.0007522371 0.0076933951 0.0051298436 -390.51471 0 2116594 -390.51471 -390.51471 -0.00085835573 0.00050604865 0.0017697077 -0.0048508235 -390.51471 0 Loop time of 0.446946 on 1 procs for 649 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514444391 -390.514711336 -390.514711336 Force two-norm initial, final = 0.11861 7.54522e-06 Force max component initial, final = 0.0956404 5.84084e-06 Final line search alpha, max atom move = 1 5.84084e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37528 | 0.37528 | 0.37528 | 0.0 | 83.97 Neigh | 0.0065482 | 0.0065482 | 0.0065482 | 0.0 | 1.47 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 3.37 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.15 Other | | 0.04925 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2116594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116594 -390.52357 -390.52357 41.525237 29.839906 -20.898167 115.63397 -390.52357 0 2116600 -390.52365 -390.52365 -140.71732 -114.66298 -100.95977 -206.52922 -390.52365 0 2116700 -390.52374 -390.52374 -7.0437574 -9.7336716 -4.8257892 -6.5718116 -390.52374 0 2116800 -390.52374 -390.52374 0.59571441 1.6156581 -0.1828232 0.35430828 -390.52374 0 2116900 -390.52374 -390.52374 -0.11193534 -0.035641431 0.017751332 -0.31791591 -390.52374 0 2117000 -390.52374 -390.52374 -0.078985197 -0.065040454 -0.087172375 -0.084742763 -390.52374 0 2117100 -390.52374 -390.52374 -0.030000582 0.0023447838 -0.038776177 -0.053570353 -390.52374 0 2117197 -390.52374 -390.52374 0.0012619811 0.0016136296 -0.0012419789 0.0034142925 -390.52374 0 Loop time of 0.442486 on 1 procs for 603 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523571915 -390.523741206 -390.523741206 Force two-norm initial, final = 0.150659 8.29965e-06 Force max component initial, final = 0.139252 4.11124e-06 Final line search alpha, max atom move = 1 4.11124e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36004 | 0.36004 | 0.36004 | 0.0 | 81.37 Neigh | 0.018363 | 0.018363 | 0.018363 | 0.0 | 4.15 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 3.52 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.13 Other | | 0.04781 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2117197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117197 -390.52707 -390.52707 18.719746 32.153294 -18.554552 42.560496 -390.52707 0 2117200 -390.52707 -390.52707 9.1260854 8.7659116 11.078777 7.5335674 -390.52707 0 2117300 -390.52708 -390.52708 0.0083787915 0.055088828 -0.053006667 0.023054213 -390.52708 0 2117400 -390.52708 -390.52708 0.41276019 0.40293672 0.82690439 0.0084394645 -390.52708 0 2117500 -390.52708 -390.52708 -0.039926553 -0.20673037 0.073404742 0.01354597 -390.52708 0 2117600 -390.52708 -390.52708 -0.012227457 -0.017344259 -0.0095123051 -0.0098258058 -390.52708 0 2117700 -390.52708 -390.52708 -0.00067174871 -0.0051627482 0.00097556159 0.0021719404 -390.52708 0 2117800 -390.52708 -390.52708 -9.3501852e-06 -0.00045387629 0.00027705906 0.00014876667 -390.52708 0 2117900 -390.52708 -390.52708 -7.2243166e-05 -0.00010852653 -0.0003623715 0.00025416853 -390.52708 0 2118000 -390.52708 -390.52708 7.5105181e-08 -7.2875655e-07 -4.7628087e-06 5.7168808e-06 -390.52708 0 2118100 -390.52708 -390.52708 -6.814635e-07 -6.9268738e-07 -6.6028103e-07 -6.9142209e-07 -390.52708 0 2118200 -390.52708 -390.52708 -3.8802216e-08 -4.2540324e-08 -3.3690316e-08 -4.0176007e-08 -390.52708 0 2118300 -390.52708 -390.52708 -1.3962647e-08 -1.3132257e-08 4.1821608e-09 -3.2937846e-08 -390.52708 0 2118342 -390.52708 -390.52708 8.233757e-09 1.9281896e-08 1.1085676e-08 -5.6663013e-09 -390.52708 0 Loop time of 0.823071 on 1 procs for 1145 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.52706597 -390.527082791 -390.527082791 Force two-norm initial, final = 0.0689925 2.77002e-11 Force max component initial, final = 0.0512564 2.32218e-11 Final line search alpha, max atom move = 1 2.32218e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69655 | 0.69655 | 0.69655 | 0.0 | 84.63 Neigh | 0.005542 | 0.005542 | 0.005542 | 0.0 | 0.67 Comm | 0.027244 | 0.027244 | 0.027244 | 0.0 | 3.31 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.15 Other | | 0.09228 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2118342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2118342 -390.52196 -390.52196 -30.868009 6.6666085 -14.137782 -85.132853 -390.52196 0 2118400 -390.52203 -390.52203 1.331387 0.51640883 3.661625 -0.18387285 -390.52203 0 2118500 -390.52203 -390.52203 -1.1832127 -1.0111859 -1.1421678 -1.3962844 -390.52203 0 2118600 -390.52203 -390.52203 -0.040344891 -0.22827579 0.05894922 0.048291899 -390.52203 0 2118700 -390.52203 -390.52203 -0.087707877 -0.086232425 -0.093134142 -0.083757063 -390.52203 0 2118800 -390.52203 -390.52203 0.033786087 0.016839754 0.041569911 0.042948596 -390.52203 0 2118900 -390.52203 -390.52203 -0.0063218993 -0.0021481836 0.00051801752 -0.017335532 -390.52203 0 2119000 -390.52203 -390.52203 -0.012269474 -0.021991205 -0.006210701 -0.0086065178 -390.52203 0 2119100 -390.52203 -390.52203 0.0042396867 0.005451166 0.0040944565 0.0031734376 -390.52203 0 2119200 -390.52203 -390.52203 1.1050128e-05 6.7415021e-05 -7.4698705e-05 4.0434067e-05 -390.52203 0 2119300 -390.52203 -390.52203 -0.00017197215 -0.00024418567 -0.00014549085 -0.00012623993 -390.52203 0 2119400 -390.52203 -390.52203 -1.0487321e-06 -7.6565599e-07 -1.7078069e-06 -6.7273358e-07 -390.52203 0 2119406 -390.52203 -390.52203 -1.6254383e-05 -4.6039413e-06 -3.3391195e-05 -1.0768013e-05 -390.52203 0 Loop time of 0.762832 on 1 procs for 1064 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.52196446 -390.522033173 -390.522033173 Force two-norm initial, final = 0.106505 4.26576e-08 Force max component initial, final = 0.10253 4.0212e-08 Final line search alpha, max atom move = 1 4.0212e-08 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63731 | 0.63731 | 0.63731 | 0.0 | 83.54 Neigh | 0.014688 | 0.014688 | 0.014688 | 0.0 | 1.93 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 3.35 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.15 Other | | 0.08394 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2119406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119406 -390.50663 -390.50663 -21.960634 16.409271 -9.3529874 -72.938185 -390.50663 0 2119500 -390.50696 -390.50696 0.56781288 1.591237 -2.1482779 2.2604795 -390.50696 0 2119600 -390.50696 -390.50696 -0.041562032 -0.064239567 -0.032122055 -0.028324473 -390.50696 0 2119700 -390.50696 -390.50696 -0.036123452 -0.1660553 -0.06046635 0.11815129 -390.50696 0 2119734 -390.50696 -390.50696 -0.03106848 -0.052485427 -0.045390355 0.0046703411 -390.50696 0 Loop time of 0.232964 on 1 procs for 328 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506626061 -390.506957563 -390.506957563 Force two-norm initial, final = 0.111056 9.17254e-05 Force max component initial, final = 0.0878393 6.32033e-05 Final line search alpha, max atom move = 1 6.32033e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19105 | 0.19105 | 0.19105 | 0.0 | 82.01 Neigh | 0.0090239 | 0.0090239 | 0.0090239 | 0.0 | 3.87 Comm | 0.008049 | 0.008049 | 0.008049 | 0.0 | 3.46 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.14 Other | | 0.02443 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2119734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119734 -390.48064 -390.48064 82.461233 67.477411 26.889644 153.01664 -390.48064 0 2119800 -390.48235 -390.48235 -28.440186 -27.25816 -21.803209 -36.259188 -390.48235 0 2119900 -390.48241 -390.48241 5.4552153 1.1810338 11.72608 3.4585319 -390.48241 0 2120000 -390.48241 -390.48241 1.6521056 0.73322777 2.6381073 1.5849818 -390.48241 0 2120100 -390.48241 -390.48241 0.070838754 -0.039255358 0.034601365 0.21717026 -390.48241 0 2120200 -390.48241 -390.48241 -0.051035394 0.17081569 -0.076924092 -0.24699778 -390.48241 0 2120300 -390.48241 -390.48241 0.012264403 -0.047497236 0.00046570678 0.083824739 -390.48241 0 2120400 -390.48241 -390.48241 -0.029603593 -0.015870888 -0.041290953 -0.031648937 -390.48241 0 2120500 -390.48241 -390.48241 -0.0020899681 -0.0037765484 -0.001824556 -0.00066879978 -390.48241 0 2120600 -390.48241 -390.48241 -0.00205223 -0.00087778422 -0.0015683664 -0.0037105394 -390.48241 0 2120700 -390.48241 -390.48241 -6.5838724e-05 0.00036503892 -0.00051357856 -4.8976525e-05 -390.48241 0 2120800 -390.48241 -390.48241 -2.5579115e-05 -1.258762e-05 -3.2801001e-05 -3.1348724e-05 -390.48241 0 2120900 -390.48241 -390.48241 -4.1474918e-07 -5.6811924e-07 -4.8796622e-07 -1.8816209e-07 -390.48241 0 2120937 -390.48241 -390.48241 2.0393978e-06 1.606939e-06 2.3008963e-06 2.2103582e-06 -390.48241 0 Loop time of 0.891145 on 1 procs for 1203 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480637348 -390.482414444 -390.482414444 Force two-norm initial, final = 0.239687 4.30749e-09 Force max component initial, final = 0.184272 2.77158e-09 Final line search alpha, max atom move = 1 2.77158e-09 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73109 | 0.73109 | 0.73109 | 0.0 | 82.04 Neigh | 0.031555 | 0.031555 | 0.031555 | 0.0 | 3.54 Comm | 0.030669 | 0.030669 | 0.030669 | 0.0 | 3.44 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.03 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.14 Other | | 0.09632 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2120937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120937 -390.44852 -390.44852 162.55625 100.36238 65.442892 321.86347 -390.44852 0 2121000 -390.4516 -390.4516 -13.867347 1.8498336 -14.957171 -28.494704 -390.4516 0 2121100 -390.45175 -390.45175 6.4982933 9.120319 4.976116 5.398445 -390.45175 0 2121200 -390.45176 -390.45176 -0.02104745 0.55373386 -0.19875002 -0.41812619 -390.45176 0 2121300 -390.45176 -390.45176 -0.13413346 -0.45843298 -0.10890482 0.16493741 -390.45176 0 2121400 -390.45176 -390.45176 -0.20077923 -0.25128859 -0.1643949 -0.1866542 -390.45176 0 2121500 -390.45176 -390.45176 -0.059881698 -0.1358705 -0.032331445 -0.011443149 -390.45176 0 2121600 -390.45176 -390.45176 -0.0063506634 -0.011620509 -0.0056131854 -0.001818296 -390.45176 0 2121700 -390.45176 -390.45176 -0.017859588 -0.054300939 0.024700577 -0.023978404 -390.45176 0 2121800 -390.45176 -390.45176 0.00016080573 -0.00078637648 0.0015858517 -0.00031705798 -390.45176 0 2121900 -390.45176 -390.45176 -0.0013627192 -0.001714837 -0.0014945067 -0.00087881387 -390.45176 0 2122000 -390.45176 -390.45176 -7.9324251e-06 -8.5458548e-06 -8.4610731e-06 -6.7903475e-06 -390.45176 0 2122100 -390.45176 -390.45176 2.0315682e-10 -4.1731143e-09 -2.1619155e-09 6.9445003e-09 -390.45176 0 2122200 -390.45176 -390.45176 -8.7682599e-09 -3.8009985e-09 -2.0469256e-08 -2.0345252e-09 -390.45176 0 2122296 -390.45176 -390.45176 -3.3403322e-09 -6.7580893e-09 -1.1625332e-09 -2.100374e-09 -390.45176 0 Loop time of 1.0029 on 1 procs for 1359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448521165 -390.451760265 -390.451760265 Force two-norm initial, final = 0.448372 8.78458e-12 Force max component initial, final = 0.387702 8.14385e-12 Final line search alpha, max atom move = 1 8.14385e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79927 | 0.79927 | 0.79927 | 0.0 | 79.70 Neigh | 0.062659 | 0.062659 | 0.062659 | 0.0 | 6.25 Comm | 0.035404 | 0.035404 | 0.035404 | 0.0 | 3.53 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.13 Other | | 0.104 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 172 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2122296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2122296 -390.41481 -390.41481 212.42856 137.40654 88.58791 411.29123 -390.41481 0 2122300 -390.41515 -390.41515 471.60587 452.27182 335.09165 627.45414 -390.41515 0 2122400 -390.41911 -390.41911 -19.135645 -9.3206722 -19.288108 -28.798155 -390.41911 0 2122500 -390.41922 -390.41922 0.9756495 0.66067414 1.2911638 0.97511061 -390.41922 0 2122600 -390.41922 -390.41922 -0.17362038 -0.15703936 -0.2014076 -0.16241418 -390.41922 0 2122700 -390.41922 -390.41922 0.092971896 0.22714661 0.26851348 -0.2167444 -390.41922 0 2122800 -390.41922 -390.41922 0.14178772 0.1300348 -0.066510149 0.3618385 -390.41922 0 2122900 -390.41922 -390.41922 -0.16548862 -0.10049443 -0.16521596 -0.23075546 -390.41922 0 2123000 -390.41922 -390.41922 0.20978466 0.37213137 0.13298118 0.12424144 -390.41922 0 2123052 -390.41922 -390.41922 0.023332063 0.042718739 0.027849751 -0.0005723005 -390.41922 0 Loop time of 0.607428 on 1 procs for 756 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414814036 -390.419220572 -390.419220572 Force two-norm initial, final = 0.571123 6.33501e-05 Force max component initial, final = 0.495596 5.14981e-05 Final line search alpha, max atom move = 1 5.14981e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46275 | 0.46275 | 0.46275 | 0.0 | 76.18 Neigh | 0.060159 | 0.060159 | 0.060159 | 0.0 | 9.90 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 3.65 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.13 Other | | 0.06141 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2123052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123052 -390.38471 -390.38471 260.53664 181.06154 120.50341 480.04496 -390.38471 0 2123100 -390.3893 -390.3893 -55.827299 -51.496237 -19.194131 -96.791529 -390.3893 0 2123200 -390.38955 -390.38955 -11.32402 -0.77668466 -18.027481 -15.167893 -390.38955 0 2123300 -390.38958 -390.38958 -0.92514881 -3.1818553 0.31482807 0.091580744 -390.38958 0 2123400 -390.38958 -390.38958 -0.26310414 -0.19448546 -0.15900928 -0.43581766 -390.38958 0 2123500 -390.38958 -390.38958 -0.59778184 -1.0572963 -0.68113936 -0.054909861 -390.38958 0 2123600 -390.38958 -390.38958 0.017404434 0.079203978 -0.035638748 0.0086480729 -390.38958 0 2123700 -390.38958 -390.38958 -0.012517191 -0.038447226 -0.0089183901 0.0098140436 -390.38958 0 2123800 -390.38958 -390.38958 -0.0042582246 -0.018133299 0.0080112905 -0.0026526655 -390.38958 0 2123900 -390.38958 -390.38958 -0.0016658859 -0.0041165691 -0.0073157121 0.0064346236 -390.38958 0 2124000 -390.38958 -390.38958 -0.0025743613 -0.0018287994 -0.0019473397 -0.0039469449 -390.38958 0 2124100 -390.38958 -390.38958 -0.0026674803 -0.0017572589 -0.0012501067 -0.0049950752 -390.38958 0 2124200 -390.38958 -390.38958 0.00010697404 5.9109027e-05 0.00050420824 -0.00024239515 -390.38958 0 2124300 -390.38958 -390.38958 -3.2254067e-07 2.8190214e-05 1.8370051e-05 -4.7527887e-05 -390.38958 0 2124400 -390.38958 -390.38958 -4.1450261e-06 -5.0798857e-06 -2.8023609e-06 -4.5528318e-06 -390.38958 0 2124500 -390.38958 -390.38958 1.8325542e-08 3.1444637e-08 2.0186272e-08 3.3457154e-09 -390.38958 0 2124592 -390.38958 -390.38958 -3.2828413e-09 -2.5616236e-09 -3.8591821e-09 -3.4277182e-09 -390.38958 0 Loop time of 1.15616 on 1 procs for 1540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.384714096 -390.389579804 -390.389579804 Force two-norm initial, final = 0.672263 7.44042e-12 Force max component initial, final = 0.578684 4.65415e-12 Final line search alpha, max atom move = 1 4.65415e-12 Iterations, force evaluations = 1540 3080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93602 | 0.93602 | 0.93602 | 0.0 | 80.96 Neigh | 0.054606 | 0.054606 | 0.054606 | 0.0 | 4.72 Comm | 0.040287 | 0.040287 | 0.040287 | 0.0 | 3.48 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.03 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.14 Other | | 0.1233 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2124592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124592 -390.35999 -390.35999 224.81985 119.61438 86.556704 468.28846 -390.35999 0 2124600 -390.36189 -390.36189 695.31613 519.55289 637.74121 928.65429 -390.36189 0 2124700 -390.36457 -390.36457 25.483357 29.417164 40.338741 6.6941652 -390.36457 0 2124800 -390.36464 -390.36464 -5.6895098 -1.4577211 -10.349782 -5.2610264 -390.36464 0 2124900 -390.36467 -390.36467 -0.56660681 -1.2552896 -0.10285752 -0.34167333 -390.36467 0 2125000 -390.36467 -390.36467 0.4317432 0.57393897 0.39952607 0.32176457 -390.36467 0 2125100 -390.36468 -390.36468 1.004813 -0.32546935 3.9789658 -0.63905735 -390.36468 0 2125200 -390.36468 -390.36468 -1.3177019 -1.1743242 -1.1611828 -1.6175988 -390.36468 0 2125300 -390.36468 -390.36468 -0.010732797 -0.077419436 0.028532849 0.016688196 -390.36468 0 2125400 -390.36468 -390.36468 0.0088240341 0.02080604 0.016489791 -0.010823729 -390.36468 0 2125500 -390.36468 -390.36468 0.024097324 0.021071109 0.0055050153 0.045715847 -390.36468 0 2125600 -390.36468 -390.36468 0.011854066 0.015296556 0.013362026 0.0069036174 -390.36468 0 2125700 -390.36468 -390.36468 -0.0025937779 -0.0031150687 -0.0010818834 -0.0035843817 -390.36468 0 2125800 -390.36468 -390.36468 -0.0023869079 -0.0020264561 -0.003022009 -0.0021122586 -390.36468 0 2125900 -390.36468 -390.36468 -0.00081837304 -0.00050907624 -0.00060492207 -0.0013411208 -390.36468 0 2126000 -390.36468 -390.36468 0.00037057562 0.00025788024 0.00048725464 0.00036659198 -390.36468 0 2126100 -390.36468 -390.36468 -1.5310388e-05 -1.7565653e-05 -2.1852795e-05 -6.5127157e-06 -390.36468 0 2126200 -390.36468 -390.36468 -9.8235872e-07 6.6033303e-06 -8.1941235e-06 -1.356283e-06 -390.36468 0 2126300 -390.36468 -390.36468 -9.2874877e-08 -1.1884042e-07 -1.5102426e-07 -8.7599502e-09 -390.36468 0 2126400 -390.36468 -390.36468 -1.6491912e-09 -5.6669548e-09 -1.3832645e-09 2.1026457e-09 -390.36468 0 2126460 -390.36468 -390.36468 8.8903735e-09 6.5081557e-09 1.8035049e-08 2.127916e-09 -390.36468 0 Loop time of 1.37049 on 1 procs for 1868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.359993295 -390.364675511 -390.364675511 Force two-norm initial, final = 0.62778 2.33224e-11 Force max component initial, final = 0.564743 2.17598e-11 Final line search alpha, max atom move = 1 2.17598e-11 Iterations, force evaluations = 1868 3736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 80.47 Neigh | 0.070239 | 0.070239 | 0.070239 | 0.0 | 5.13 Comm | 0.048233 | 0.048233 | 0.048233 | 0.0 | 3.52 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.03 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.14 Other | | 0.147 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 193 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2126460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2126460 -390.34006 -390.34006 198.96113 85.39734 83.5845 427.90156 -390.34006 0 2126500 -390.34319 -390.34319 11.512122 19.609234 -24.938018 39.865152 -390.34319 0 2126600 -390.34341 -390.34341 33.152749 82.389992 34.163275 -17.095018 -390.34341 0 2126700 -390.34345 -390.34345 -32.639032 -47.878163 -29.574199 -20.464733 -390.34345 0 2126800 -390.34346 -390.34346 0.79936695 -0.053211831 1.1690048 1.2823079 -390.34346 0 2126900 -390.34346 -390.34346 -0.1319092 -0.95456762 0.76220903 -0.203369 -390.34346 0 2127000 -390.34346 -390.34346 -0.16398657 -0.13213125 -0.71757866 0.3577502 -390.34346 0 2127100 -390.34346 -390.34346 -0.11674274 0.23087848 -0.35116384 -0.22994285 -390.34346 0 2127200 -390.34346 -390.34346 -0.060341792 -0.14156699 0.17223375 -0.21169214 -390.34346 0 2127300 -390.34346 -390.34346 0.013435037 0.020270185 -0.00091378777 0.020948713 -390.34346 0 2127400 -390.34346 -390.34346 -0.0038429786 -0.012356961 -0.0083900267 0.0092180516 -390.34346 0 2127459 -390.34346 -390.34346 0.001171399 0.0012078639 0.00034838946 0.0019579437 -390.34346 0 Loop time of 0.769368 on 1 procs for 999 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340059734 -390.343456747 -390.343456747 Force two-norm initial, final = 0.567298 3.24294e-06 Force max component initial, final = 0.516278 2.36219e-06 Final line search alpha, max atom move = 1 2.36219e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58939 | 0.58939 | 0.58939 | 0.0 | 76.61 Neigh | 0.070415 | 0.070415 | 0.070415 | 0.0 | 9.15 Comm | 0.029079 | 0.029079 | 0.029079 | 0.0 | 3.78 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.13 Other | | 0.07925 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 182 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2127459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127459 -390.3211 -390.3211 155.69369 31.308805 59.750419 376.02184 -390.3211 0 2127500 -390.32362 -390.32362 -28.052641 52.079776 -32.813723 -103.42398 -390.32362 0 2127600 -390.32381 -390.32381 21.412794 16.498286 28.449848 19.290248 -390.32381 0 2127700 -390.32384 -390.32384 -13.098287 -12.393443 -14.315121 -12.586296 -390.32384 0 2127800 -390.32385 -390.32385 0.15126822 2.2455326 -1.9697257 0.17799777 -390.32385 0 2127900 -390.32385 -390.32385 0.88694065 0.44021 1.4112845 0.80932742 -390.32385 0 2128000 -390.32385 -390.32385 -0.086185681 -0.12851753 -0.13497061 0.0049310955 -390.32385 0 2128100 -390.32385 -390.32385 -0.19771857 -0.26813815 -0.1640562 -0.16096135 -390.32385 0 2128192 -390.32385 -390.32385 -0.02161967 -0.0046763043 -0.036998525 -0.023184182 -390.32385 0 Loop time of 0.612772 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321101632 -390.323850689 -390.323850689 Force two-norm initial, final = 0.489652 5.49055e-05 Force max component initial, final = 0.453839 4.46678e-05 Final line search alpha, max atom move = 1 4.46678e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44113 | 0.44113 | 0.44113 | 0.0 | 71.99 Neigh | 0.087122 | 0.087122 | 0.087122 | 0.0 | 14.22 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 3.91 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.13 Other | | 0.05965 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 236 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2128192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128192 -390.30387 -390.30387 161.1605 47.392584 73.606305 362.4826 -390.30387 0 2128200 -390.30536 -390.30536 -569.83258 -613.88916 -566.23512 -529.37347 -390.30536 0 2128300 -390.30614 -390.30614 14.467375 33.645254 11.536734 -1.779863 -390.30614 0 2128400 -390.3062 -390.3062 1.9716169 1.7770993 2.0852492 2.0525024 -390.3062 0 2128500 -390.3062 -390.3062 -0.73628654 -1.1381236 -0.68687246 -0.38386354 -390.3062 0 2128600 -390.30621 -390.30621 0.39238758 0.73941047 0.2192409 0.21851137 -390.30621 0 2128700 -390.30621 -390.30621 -0.44687735 -0.46324355 -0.75858949 -0.11879902 -390.30621 0 2128800 -390.30621 -390.30621 -0.020378067 0.026664554 -0.031795146 -0.056003611 -390.30621 0 2128900 -390.30621 -390.30621 0.0007733252 0.0042071271 -0.00050685598 -0.0013802955 -390.30621 0 2128904 -390.30621 -390.30621 0.01192831 0.013024353 0.010477305 0.012283274 -390.30621 0 Loop time of 0.57373 on 1 procs for 712 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303868884 -390.3062054 -390.3062054 Force two-norm initial, final = 0.475553 2.90643e-05 Force max component initial, final = 0.437626 1.57296e-05 Final line search alpha, max atom move = 1 1.57296e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41636 | 0.41636 | 0.41636 | 0.0 | 72.57 Neigh | 0.078889 | 0.078889 | 0.078889 | 0.0 | 13.75 Comm | 0.022321 | 0.022321 | 0.022321 | 0.0 | 3.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.12 Other | | 0.05533 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 198 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2128904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128904 -390.2894 -390.2894 159.80523 67.368454 86.522026 325.52522 -390.2894 0 2129000 -390.29108 -390.29108 -9.2651083 -14.959096 -8.6992985 -4.1369308 -390.29108 0 2129100 -390.29112 -390.29112 -4.9809294 -7.6495001 -4.2269027 -3.0663853 -390.29112 0 2129200 -390.29114 -390.29114 -0.30092541 -0.49570945 -0.16740863 -0.23965816 -390.29114 0 2129300 -390.29114 -390.29114 1.2169391 1.5108814 0.29215245 1.8477834 -390.29114 0 2129400 -390.29114 -390.29114 0.17080399 0.12414033 0.11571675 0.27255491 -390.29114 0 2129500 -390.29114 -390.29114 -0.28252874 -0.42179379 -0.084539951 -0.34125247 -390.29114 0 2129600 -390.29114 -390.29114 -0.036029371 -0.083117244 -0.022475237 -0.0024956333 -390.29114 0 2129700 -390.29114 -390.29114 0.002505947 0.0040340375 0.0007758776 0.002707926 -390.29114 0 2129799 -390.29114 -390.29114 -0.00069813217 -0.00080162703 -0.0010933459 -0.00019942353 -390.29114 0 Loop time of 0.715758 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.289397324 -390.291137893 -390.291137893 Force two-norm initial, final = 0.436142 2.69475e-06 Force max component initial, final = 0.393119 1.32072e-06 Final line search alpha, max atom move = 1 1.32072e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54818 | 0.54818 | 0.54818 | 0.0 | 76.59 Neigh | 0.065894 | 0.065894 | 0.065894 | 0.0 | 9.21 Comm | 0.026465 | 0.026465 | 0.026465 | 0.0 | 3.70 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.13 Other | | 0.07411 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 124.431 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2129799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129799 -390.2781 -390.2781 151.97942 87.975777 94.386359 273.57612 -390.2781 0 2129800 -390.27813 -390.27813 -91.449617 -142.99029 -122.71724 -8.6413166 -390.27813 0 2129900 -390.27934 -390.27934 -15.682281 -31.283891 -13.649308 -2.1136442 -390.27934 0 2130000 -390.27939 -390.27939 -15.723551 7.5835839 -18.857014 -35.897223 -390.27939 0 2130100 -390.27939 -390.27939 2.3499446 2.8138266 2.3115248 1.9244825 -390.27939 0 2130200 -390.27939 -390.27939 1.8436529 1.9967384 2.0422154 1.4920049 -390.27939 0 2130300 -390.27939 -390.27939 0.66155058 1.6614024 0.47367088 -0.15042155 -390.27939 0 2130400 -390.27939 -390.27939 2.3236653 1.1934716 2.6106166 3.1669078 -390.27939 0 2130500 -390.27939 -390.27939 -0.013323253 -0.018491007 -0.0012627578 -0.020215995 -390.27939 0 2130600 -390.27939 -390.27939 0.014957705 0.010954969 -0.080828966 0.11474711 -390.27939 0 2130700 -390.27939 -390.27939 0.019215246 0.024841639 0.021285002 0.011519098 -390.27939 0 2130800 -390.27939 -390.27939 0.0076255574 -0.00061728649 0.013575602 0.0099183568 -390.27939 0 2130887 -390.27939 -390.27939 -0.004765844 0.004485702 -0.011450507 -0.007332727 -390.27939 0 Loop time of 0.879418 on 1 procs for 1088 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278099243 -390.279394911 -390.279394911 Force two-norm initial, final = 0.382493 1.73798e-05 Force max component initial, final = 0.330481 1.38353e-05 Final line search alpha, max atom move = 1 1.38353e-05 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67267 | 0.67267 | 0.67267 | 0.0 | 76.49 Neigh | 0.080665 | 0.080665 | 0.080665 | 0.0 | 9.17 Comm | 0.033255 | 0.033255 | 0.033255 | 0.0 | 3.78 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.13 Other | | 0.09146 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 220 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2130887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130887 -390.2699 -390.2699 121.64804 108.64267 38.603131 217.69833 -390.2699 0 2130900 -390.27049 -390.27049 -17.00639 -52.338927 -13.313222 14.63298 -390.27049 0 2131000 -390.27068 -390.27068 -9.0694537 -6.7982706 -8.9375312 -11.472559 -390.27068 0 2131100 -390.27069 -390.27069 -3.8929663 -3.8449862 -4.0318941 -3.8020187 -390.27069 0 2131200 -390.2707 -390.2707 1.837991 -0.96930342 2.3668222 4.1164542 -390.2707 0 2131300 -390.2707 -390.2707 -0.015608366 -0.057200158 -0.023905219 0.03428028 -390.2707 0 2131400 -390.2707 -390.2707 -0.012844268 -0.036076768 -0.0097209785 0.0072649417 -390.2707 0 2131500 -390.2707 -390.2707 -0.091000696 0.062663753 -0.23672675 -0.098939086 -390.2707 0 2131594 -390.2707 -390.2707 0.00110694 -0.0057758445 0.0065113949 0.0025852695 -390.2707 0 Loop time of 0.556677 on 1 procs for 707 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26990091 -390.270696945 -390.270696945 Force two-norm initial, final = 0.310694 2.5968e-05 Force max component initial, final = 0.263046 7.8695e-06 Final line search alpha, max atom move = 1 7.8695e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42062 | 0.42062 | 0.42062 | 0.0 | 75.56 Neigh | 0.057888 | 0.057888 | 0.057888 | 0.0 | 10.40 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.77 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.13 Other | | 0.05632 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 158 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2131594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131594 -390.26478 -390.26478 127.76717 151.21055 47.895469 184.19549 -390.26478 0 2131600 -390.26501 -390.26501 -304.59589 -262.84853 -501.22195 -149.7172 -390.26501 0 2131700 -390.2653 -390.2653 20.746133 5.5652081 25.956656 30.716535 -390.2653 0 2131800 -390.26531 -390.26531 -2.5170496 -2.5497742 -2.7303199 -2.2710546 -390.26531 0 2131900 -390.26531 -390.26531 -0.29789008 -0.44279023 -0.38808187 -0.062798136 -390.26531 0 2132000 -390.26531 -390.26531 1.2426663 0.81863953 1.7303218 1.1790376 -390.26531 0 2132100 -390.26531 -390.26531 -0.0065815617 -0.035940835 -0.086107025 0.10230317 -390.26531 0 2132200 -390.26531 -390.26531 -0.065812998 -0.08124612 -0.04609635 -0.070096523 -390.26531 0 2132300 -390.26531 -390.26531 -0.00063782393 -0.0017541892 0.0018746828 -0.0020339654 -390.26531 0 2132400 -390.26531 -390.26531 -0.00092048706 -0.0010825171 -0.0021246624 0.00044571828 -390.26531 0 2132446 -390.26531 -390.26531 -0.0016232732 -0.0050768026 -0.00056653905 0.00077352193 -390.26531 0 Loop time of 0.667271 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264784117 -390.265307654 -390.265307654 Force two-norm initial, final = 0.302472 6.85978e-06 Force max component initial, final = 0.222604 6.13583e-06 Final line search alpha, max atom move = 1 6.13583e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52614 | 0.52614 | 0.52614 | 0.0 | 78.85 Neigh | 0.045429 | 0.045429 | 0.045429 | 0.0 | 6.81 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 3.59 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.13 Other | | 0.07068 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2132446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132446 -390.26379 -390.26379 131.74495 185.67533 53.955688 155.60383 -390.26379 0 2132500 -390.26417 -390.26417 -15.454781 -0.44791852 -36.778263 -9.1381619 -390.26417 0 2132600 -390.26418 -390.26418 1.4534242 -1.0914166 4.6563231 0.7953662 -390.26418 0 2132700 -390.26419 -390.26419 0.83619363 0.063740829 0.2595669 2.1852732 -390.26419 0 2132800 -390.26419 -390.26419 0.036682214 0.69848645 0.53637969 -1.1248195 -390.26419 0 2132900 -390.26419 -390.26419 -0.31863766 -0.35960963 0.082609948 -0.67891329 -390.26419 0 2133000 -390.26419 -390.26419 -0.099218801 -0.12819143 -0.096527089 -0.072937888 -390.26419 0 2133100 -390.26419 -390.26419 0.026972277 0.045791446 0.031666982 0.003458402 -390.26419 0 2133200 -390.26419 -390.26419 0.00089001305 -0.00089934869 0.0026358245 0.00093356337 -390.26419 0 2133300 -390.26419 -390.26419 0.0043173691 0.0024630859 0.0058450319 0.0046439894 -390.26419 0 2133400 -390.26419 -390.26419 -0.0031838728 -0.0047994018 -0.00016821429 -0.0045840022 -390.26419 0 2133491 -390.26419 -390.26419 -0.00060668314 -0.0010027233 0.00021830051 -0.0010356266 -390.26419 0 Loop time of 0.768702 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263786548 -390.26419213 -390.26419213 Force two-norm initial, final = 0.305476 2.24295e-06 Force max component initial, final = 0.224428 1.25192e-06 Final line search alpha, max atom move = 1 1.25192e-06 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62878 | 0.62878 | 0.62878 | 0.0 | 81.80 Neigh | 0.02513 | 0.02513 | 0.02513 | 0.0 | 3.27 Comm | 0.026773 | 0.026773 | 0.026773 | 0.0 | 3.48 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.14 Other | | 0.08669 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2133491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133491 -390.26471 -390.26471 35.017245 21.51676 40.665482 42.869493 -390.26471 0 2133500 -390.26473 -390.26473 -7.3746328 -26.20302 2.9532835 1.1258377 -390.26473 0 2133600 -390.26474 -390.26474 -0.17271656 -1.0468189 1.0166747 -0.48800554 -390.26474 0 2133700 -390.26474 -390.26474 -0.010044135 -0.016973323 -0.0037735041 -0.0093855795 -390.26474 0 2133800 -390.26474 -390.26474 0.053468962 -0.0052952907 0.16697857 -0.0012763944 -390.26474 0 2133900 -390.26474 -390.26474 0.0042069463 0.0079943342 0.010383239 -0.0057567344 -390.26474 0 2134000 -390.26474 -390.26474 0.005617674 0.0027483427 0.0058761807 0.0082284987 -390.26474 0 2134047 -390.26474 -390.26474 -0.0066509363 -0.0019559336 -0.0076021456 -0.01039473 -390.26474 0 Loop time of 0.38257 on 1 procs for 556 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264708943 -390.264737081 -390.264737081 Force two-norm initial, final = 0.0777948 1.78944e-05 Force max component initial, final = 0.0518285 1.25673e-05 Final line search alpha, max atom move = 1 1.25673e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31902 | 0.31902 | 0.31902 | 0.0 | 83.39 Neigh | 0.0074019 | 0.0074019 | 0.0074019 | 0.0 | 1.93 Comm | 0.012978 | 0.012978 | 0.012978 | 0.0 | 3.39 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.14 Other | | 0.04251 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14383 ave 14383 max 14383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14383 Ave neighs/atom = 123.991 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2134047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134047 -390.26423 -390.26423 -27.415349 -3.5281002 -47.386861 -31.331085 -390.26423 0 2134100 -390.26425 -390.26425 -0.42052677 -0.83681881 0.16180226 -0.58656376 -390.26425 0 2134200 -390.26425 -390.26425 -0.4023434 -0.51884436 -0.69219935 0.0040135163 -390.26425 0 2134300 -390.26425 -390.26425 -0.056564474 -0.043272982 -0.057227358 -0.069193082 -390.26425 0 2134400 -390.26425 -390.26425 0.039379494 -0.078898644 0.025502046 0.17153508 -390.26425 0 2134500 -390.26425 -390.26425 0.010871177 0.019229447 -0.0014604917 0.014844576 -390.26425 0 2134600 -390.26425 -390.26425 0.0032058636 1.967268e-05 0.0022010181 0.0073969 -390.26425 0 2134700 -390.26425 -390.26425 0.0018012712 0.0040711943 5.4413848e-05 0.0012782053 -390.26425 0 2134800 -390.26425 -390.26425 2.2244935e-05 -3.1111623e-05 -7.8149165e-06 0.00010566134 -390.26425 0 2134831 -390.26425 -390.26425 2.1052287e-05 -0.00031319475 0.00016005612 0.00021629549 -390.26425 0 Loop time of 0.54991 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264227779 -390.264246797 -390.264246797 Force two-norm initial, final = 0.0698524 5.13714e-07 Force max component initial, final = 0.0572923 3.78642e-07 Final line search alpha, max atom move = 1 3.78642e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46604 | 0.46604 | 0.46604 | 0.0 | 84.75 Neigh | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.22 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 3.39 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.15 Other | | 0.06306 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2134831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134831 -390.26466 -390.26466 -117.63429 -143.26337 -74.337698 -135.30179 -390.26466 0 2134900 -390.26493 -390.26493 3.2254019 2.2107717 4.8901752 2.5752588 -390.26493 0 2135000 -390.26495 -390.26495 -3.2916259 -4.1697799 -3.1136705 -2.5914274 -390.26495 0 2135100 -390.26495 -390.26495 -0.3072167 -0.51667626 -0.19312689 -0.21184694 -390.26495 0 2135200 -390.26495 -390.26495 -0.057162715 0.59207157 -0.84151493 0.077955217 -390.26495 0 2135300 -390.26495 -390.26495 0.014170853 -0.096377642 0.15356235 -0.014672151 -390.26495 0 2135358 -390.26495 -390.26495 -0.012819002 -0.021469753 0.017444717 -0.034431972 -390.26495 0 Loop time of 0.379627 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264660135 -390.264950386 -390.264950386 Force two-norm initial, final = 0.259564 6.44148e-05 Force max component initial, final = 0.173204 4.16232e-05 Final line search alpha, max atom move = 1 4.16232e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30216 | 0.30216 | 0.30216 | 0.0 | 79.59 Neigh | 0.023283 | 0.023283 | 0.023283 | 0.0 | 6.13 Comm | 0.013828 | 0.013828 | 0.013828 | 0.0 | 3.64 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.14 Other | | 0.03974 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14395 Ave neighs/atom = 124.095 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2135358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135358 -390.26956 -390.26956 -123.21684 -137.15376 -62.588089 -169.90867 -390.26956 0 2135400 -390.27001 -390.27001 -4.0617048 -0.78259992 -6.5870426 -4.815472 -390.27001 0 2135500 -390.27004 -390.27004 2.8804097 7.8365359 2.1877261 -1.3830328 -390.27004 0 2135600 -390.27004 -390.27004 4.4598147 4.3972391 4.7758994 4.2063055 -390.27004 0 2135700 -390.27004 -390.27004 -0.30109039 -0.092545118 -0.37828708 -0.43243896 -390.27004 0 2135800 -390.27004 -390.27004 -0.029306127 -0.026573649 -0.039064291 -0.022280441 -390.27004 0 2135900 -390.27004 -390.27004 -0.010612688 -0.012935124 -0.012824233 -0.0060787064 -390.27004 0 2136000 -390.27004 -390.27004 0.032208226 0.03356788 0.03868384 0.024372957 -390.27004 0 2136028 -390.27004 -390.27004 -0.0067113365 0.02138035 -0.049446259 0.0079318995 -390.27004 0 Loop time of 0.494754 on 1 procs for 670 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269557524 -390.270039592 -390.270039592 Force two-norm initial, final = 0.282943 7.17303e-05 Force max component initial, final = 0.205376 5.97567e-05 Final line search alpha, max atom move = 1 5.97567e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39672 | 0.39672 | 0.39672 | 0.0 | 80.18 Neigh | 0.026073 | 0.026073 | 0.026073 | 0.0 | 5.27 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 3.58 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.14 Other | | 0.0534 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2136028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136028 -390.27799 -390.27799 -115.4459 -97.302564 -60.040461 -188.99466 -390.27799 0 2136100 -390.27865 -390.27865 7.3992609 -1.2065605 12.161167 11.243176 -390.27865 0 2136200 -390.27868 -390.27868 2.8846913 4.4934109 2.6786735 1.4819896 -390.27868 0 2136300 -390.27868 -390.27868 0.86417478 -2.0160326 1.8689831 2.7395739 -390.27868 0 2136400 -390.27869 -390.27869 0.26495029 0.20195555 0.36023323 0.2326621 -390.27869 0 2136500 -390.27869 -390.27869 -0.58526528 -1.3052828 -0.38953202 -0.060980973 -390.27869 0 2136600 -390.27869 -390.27869 -0.22331462 -0.24799592 -0.23197404 -0.18997391 -390.27869 0 2136700 -390.27869 -390.27869 -0.1722371 -0.47127561 -0.077447436 0.032011738 -390.27869 0 2136800 -390.27869 -390.27869 0.01214168 0.025606307 0.013021009 -0.0022022764 -390.27869 0 2136900 -390.27869 -390.27869 0.026377594 -0.013968967 0.03407857 0.059023178 -390.27869 0 2137000 -390.27869 -390.27869 -0.0020047401 -0.0040591386 0.00094513191 -0.0029002137 -390.27869 0 2137100 -390.27869 -390.27869 -0.020841459 -0.014082749 -0.026762331 -0.021679297 -390.27869 0 2137200 -390.27869 -390.27869 -0.0068436841 -0.0094045197 -0.0053475661 -0.0057789666 -390.27869 0 2137300 -390.27869 -390.27869 -0.0030418266 -0.0052985757 -0.0018984762 -0.0019284281 -390.27869 0 2137400 -390.27869 -390.27869 -0.0020664458 -0.0028385616 -0.0026029641 -0.00075781155 -390.27869 0 2137500 -390.27869 -390.27869 -0.00022149906 5.5329949e-05 -0.00022385622 -0.00049597092 -390.27869 0 2137600 -390.27869 -390.27869 -1.695447e-05 -8.8290114e-05 3.5202196e-05 2.2245082e-06 -390.27869 0 2137647 -390.27869 -390.27869 2.9482219e-05 4.1245925e-05 2.9428484e-05 1.7772248e-05 -390.27869 0 Loop time of 1.15839 on 1 procs for 1619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277991756 -390.278685562 -390.278685562 Force two-norm initial, final = 0.278577 7.41007e-08 Force max component initial, final = 0.228407 4.98402e-08 Final line search alpha, max atom move = 1 4.98402e-08 Iterations, force evaluations = 1619 3238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95015 | 0.95015 | 0.95015 | 0.0 | 82.02 Neigh | 0.038865 | 0.038865 | 0.038865 | 0.0 | 3.36 Comm | 0.040614 | 0.040614 | 0.040614 | 0.0 | 3.51 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.03 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.14 Other | | 0.1269 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2137647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137647 -390.28942 -390.28942 -130.90591 -70.362696 -92.42703 -229.92801 -390.28942 0 2137700 -390.29048 -390.29048 -34.467039 -19.402886 -47.421444 -36.576789 -390.29048 0 2137800 -390.29052 -390.29052 -1.7916286 -3.6362431 -1.677371 -0.061271701 -390.29052 0 2137900 -390.29054 -390.29054 8.6146065 15.265755 7.8645483 2.7135163 -390.29054 0 2138000 -390.29055 -390.29055 -2.2318623 -2.3200043 -2.4082215 -1.9673611 -390.29055 0 2138100 -390.29055 -390.29055 -0.11601138 -0.13011097 -0.12617552 -0.091747636 -390.29055 0 2138200 -390.29055 -390.29055 0.023361109 0.030175297 0.15868405 -0.11877602 -390.29055 0 2138300 -390.29055 -390.29055 0.0097072152 -0.024217989 0.059942198 -0.0066025638 -390.29055 0 2138400 -390.29055 -390.29055 -0.055941442 -0.076987658 -0.11198841 0.021151742 -390.29055 0 2138500 -390.29055 -390.29055 -0.0037547181 -0.01088548 0.0065393419 -0.0069180163 -390.29055 0 2138600 -390.29055 -390.29055 -0.00014811464 -0.00062163491 0.0037606105 -0.0035833195 -390.29055 0 2138700 -390.29055 -390.29055 0.0080169518 0.009109077 0.0040619571 0.010879821 -390.29055 0 2138728 -390.29055 -390.29055 0.00026583416 0.00065568537 -0.0042031408 0.0043449579 -390.29055 0 Loop time of 0.758335 on 1 procs for 1081 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.289421774 -390.29054832 -390.29054832 Force two-norm initial, final = 0.326914 7.3908e-06 Force max component initial, final = 0.277828 5.24999e-06 Final line search alpha, max atom move = 1 5.24999e-06 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58643 | 0.58643 | 0.58643 | 0.0 | 77.33 Neigh | 0.066205 | 0.066205 | 0.066205 | 0.0 | 8.73 Comm | 0.028115 | 0.028115 | 0.028115 | 0.0 | 3.71 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.14 Other | | 0.07635 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 186 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2138728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138728 -390.30441 -390.30441 -138.7303 -46.598957 -105.28341 -264.30854 -390.30441 0 2138800 -390.30594 -390.30594 -0.71836811 4.9314831 -6.247591 -0.83899648 -390.30594 0 2138900 -390.30599 -390.30599 10.398243 9.810857 12.728556 8.6553166 -390.30599 0 2139000 -390.30601 -390.30601 0.3373777 7.5540462 -3.8970831 -2.64483 -390.30601 0 2139100 -390.30602 -390.30602 -1.1008451 -0.74445138 -1.4872046 -1.0708792 -390.30602 0 2139200 -390.30602 -390.30602 1.3284765 2.9517094 0.4167212 0.61699892 -390.30602 0 2139300 -390.30602 -390.30602 0.091172576 0.0075658744 0.1754902 0.090461653 -390.30602 0 2139400 -390.30602 -390.30602 -0.32075545 -0.24701033 -0.41692615 -0.29832988 -390.30602 0 2139500 -390.30602 -390.30602 0.048620973 0.090063448 0.087317676 -0.031518205 -390.30602 0 2139525 -390.30602 -390.30602 -0.010992446 -0.0069134743 -0.011256878 -0.014806986 -390.30602 0 Loop time of 0.52596 on 1 procs for 797 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304407206 -390.306017137 -390.306017137 Force two-norm initial, final = 0.367617 2.63611e-05 Force max component initial, final = 0.319295 1.78871e-05 Final line search alpha, max atom move = 1 1.78871e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43355 | 0.43355 | 0.43355 | 0.0 | 82.43 Neigh | 0.017094 | 0.017094 | 0.017094 | 0.0 | 3.25 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 3.46 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.14 Other | | 0.05623 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2139525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139525 -390.32255 -390.32255 -133.50913 -25.269796 -94.848737 -280.40885 -390.32255 0 2139600 -390.32434 -390.32434 6.4348809 24.583813 -12.434572 7.1554016 -390.32434 0 2139700 -390.32442 -390.32442 3.0705946 -1.6137096 9.6757549 1.1497386 -390.32442 0 2139800 -390.32444 -390.32444 -1.9085067 -2.2002742 -1.928846 -1.5963998 -390.32444 0 2139900 -390.32445 -390.32445 26.068455 24.243313 34.143276 19.818775 -390.32445 0 2140000 -390.32445 -390.32445 0.3295008 0.53593054 0.58055683 -0.12798495 -390.32445 0 2140100 -390.32445 -390.32445 0.10360333 0.11201568 0.11532364 0.083470662 -390.32445 0 2140200 -390.32445 -390.32445 0.3057889 0.14434519 0.54879946 0.22422205 -390.32445 0 2140300 -390.32445 -390.32445 0.065041039 0.071558744 0.01582101 0.10774336 -390.32445 0 2140400 -390.32445 -390.32445 0.0021710486 -0.018423479 0.01065047 0.014286155 -390.32445 0 2140479 -390.32445 -390.32445 0.00047607442 -0.013683462 0.0068518422 0.0082598428 -390.32445 0 Loop time of 0.701324 on 1 procs for 954 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322551806 -390.324450102 -390.324450102 Force two-norm initial, final = 0.381423 2.38195e-05 Force max component initial, final = 0.338646 1.65198e-05 Final line search alpha, max atom move = 1 1.65198e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58468 | 0.58468 | 0.58468 | 0.0 | 83.37 Neigh | 0.011756 | 0.011756 | 0.011756 | 0.0 | 1.68 Comm | 0.024074 | 0.024074 | 0.024074 | 0.0 | 3.43 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.14 Other | | 0.07963 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2140479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140479 -390.34291 -390.34291 -144.51859 -18.460388 -81.452375 -333.643 -390.34291 0 2140500 -390.34495 -390.34495 -1.7237128 5.2204814 37.777372 -48.168992 -390.34495 0 2140600 -390.34522 -390.34522 10.926509 14.427698 8.0228429 10.328985 -390.34522 0 2140700 -390.34524 -390.34524 -7.8582176 0.31661306 -23.413872 -0.47739334 -390.34524 0 2140800 -390.34525 -390.34525 -3.6443063 -3.9633623 -3.8278239 -3.1417328 -390.34525 0 2140900 -390.34525 -390.34525 0.72434079 0.91518393 0.54089884 0.71693959 -390.34525 0 2141000 -390.34525 -390.34525 -0.46026884 -0.13787077 -1.1178774 -0.12505839 -390.34525 0 2141100 -390.34525 -390.34525 -0.088938209 -0.069965449 -0.11988494 -0.076964239 -390.34525 0 2141200 -390.34525 -390.34525 -0.35032023 -0.64500132 -0.42277438 0.016815004 -390.34525 0 2141300 -390.34525 -390.34525 0.070686698 0.057608648 0.20913428 -0.054682832 -390.34525 0 2141400 -390.34525 -390.34525 0.033789363 0.035577674 0.041097651 0.024692764 -390.34525 0 2141500 -390.34525 -390.34525 -0.00054905011 0.00077212868 -0.0007451661 -0.0016741129 -390.34525 0 2141534 -390.34525 -390.34525 0.011231953 0.0070007347 0.026450104 0.00024502054 -390.34525 0 Loop time of 0.775006 on 1 procs for 1055 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342908734 -390.345251659 -390.345251659 Force two-norm initial, final = 0.438805 3.32292e-05 Force max component initial, final = 0.402831 3.19273e-05 Final line search alpha, max atom move = 1 3.19273e-05 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63712 | 0.63712 | 0.63712 | 0.0 | 82.21 Neigh | 0.023189 | 0.023189 | 0.023189 | 0.0 | 2.99 Comm | 0.026889 | 0.026889 | 0.026889 | 0.0 | 3.47 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.14 Other | | 0.0865 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2141534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2141534 -390.36512 -390.36512 -265.46088 -89.149313 -75.556516 -631.67682 -390.36512 0 2141600 -390.37032 -390.37032 -28.448673 -5.3894261 -68.6529 -11.303692 -390.37032 0 2141700 -390.37073 -390.37073 -0.052082522 7.0833135 -8.9669598 1.7273987 -390.37073 0 2141800 -390.37078 -390.37078 -2.0213847 -3.9707608 -0.72423575 -1.3691576 -390.37078 0 2141900 -390.37078 -390.37078 -1.6244922 -1.0727539 -2.0814109 -1.7193117 -390.37078 0 2142000 -390.37078 -390.37078 2.9068656 5.9146645 -2.5095871 5.3155194 -390.37078 0 2142100 -390.37079 -390.37079 -0.84636106 0.77762808 -3.2522071 -0.064504187 -390.37079 0 2142200 -390.37079 -390.37079 -0.21678671 -0.14233665 -0.24033928 -0.2676842 -390.37079 0 2142300 -390.37079 -390.37079 0.058823508 0.019970393 0.056107493 0.10039264 -390.37079 0 2142400 -390.37079 -390.37079 -0.0043412922 0.10458625 -0.0056936821 -0.11191644 -390.37079 0 2142500 -390.37079 -390.37079 0.00054991408 -0.040744209 0.032192039 0.010201913 -390.37079 0 2142600 -390.37079 -390.37079 0.016064229 0.020302869 0.058317539 -0.03042772 -390.37079 0 2142700 -390.37079 -390.37079 -0.057233925 -0.036183588 -0.019849644 -0.11566854 -390.37079 0 2142799 -390.37079 -390.37079 7.8858025e-05 0.00020400542 0.00019941104 -0.00016684239 -390.37079 0 Loop time of 0.965388 on 1 procs for 1265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36512437 -390.370789975 -390.370789975 Force two-norm initial, final = 0.795238 1.71711e-06 Force max component initial, final = 0.762456 4.27542e-07 Final line search alpha, max atom move = 1 4.27542e-07 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75756 | 0.75756 | 0.75756 | 0.0 | 78.47 Neigh | 0.065983 | 0.065983 | 0.065983 | 0.0 | 6.83 Comm | 0.036038 | 0.036038 | 0.036038 | 0.0 | 3.73 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.14 Other | | 0.1042 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2142799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142799 -390.39991 -390.39991 -332.33186 -165.85775 -104.36339 -726.77444 -390.39991 0 2142800 -390.40018 -390.40018 121.53346 257.12602 300.50377 -193.0294 -390.40018 0 2142900 -390.40698 -390.40698 6.5979962 -11.024535 4.4823558 26.336168 -390.40698 0 2143000 -390.40708 -390.40708 -6.4608693 -9.2294072 -0.20086454 -9.9523361 -390.40708 0 2143100 -390.4071 -390.4071 -2.9571777 -2.5629911 -2.6580717 -3.6504702 -390.4071 0 2143200 -390.40711 -390.40711 0.11935662 0.87766484 0.086674232 -0.60626922 -390.40711 0 2143300 -390.40711 -390.40711 -1.3577016 -1.0078787 -1.4179077 -1.6473183 -390.40711 0 2143400 -390.40711 -390.40711 -4.6454619 -5.2230474 -4.6028852 -4.110453 -390.40711 0 2143500 -390.40711 -390.40711 0.045482207 0.051556475 0.0037966467 0.081093498 -390.40711 0 2143600 -390.40711 -390.40711 -0.015100777 0.15389209 -0.074957152 -0.12423727 -390.40711 0 2143700 -390.40711 -390.40711 -0.013647844 -0.037169238 0.0049616102 -0.0087359047 -390.40711 0 2143713 -390.40711 -390.40711 0.007898179 -0.026794785 0.037638176 0.012851147 -390.40711 0 Loop time of 0.713474 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39991002 -390.4071123 -390.4071123 Force two-norm initial, final = 0.931439 5.81713e-05 Force max component initial, final = 0.87672 4.5373e-05 Final line search alpha, max atom move = 1 4.5373e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54247 | 0.54247 | 0.54247 | 0.0 | 76.03 Neigh | 0.069217 | 0.069217 | 0.069217 | 0.0 | 9.70 Comm | 0.027168 | 0.027168 | 0.027168 | 0.0 | 3.81 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.13 Other | | 0.0735 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 179 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2143713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143713 -390.44574 -390.44574 -397.19912 -244.53845 -153.48527 -793.57363 -390.44574 0 2143800 -390.45395 -390.45395 -23.31395 -35.475512 -25.458135 -9.0082038 -390.45395 0 2143900 -390.45411 -390.45411 -15.770423 -20.690638 -7.555597 -19.065036 -390.45411 0 2144000 -390.45413 -390.45413 0.72918924 0.61609139 0.78163104 0.78984529 -390.45413 0 2144100 -390.45413 -390.45413 -4.7375648 -12.734186 -6.1823106 4.7038019 -390.45413 0 2144200 -390.45413 -390.45413 0.53771391 -0.052573129 0.84895059 0.81676428 -390.45413 0 2144300 -390.45413 -390.45413 -0.091632465 -0.65788296 -0.23366857 0.61665414 -390.45413 0 2144400 -390.45413 -390.45413 0.08427335 0.015839991 0.11371457 0.12326549 -390.45413 0 2144434 -390.45413 -390.45413 0.031302394 0.023238957 0.03667714 0.033991087 -390.45413 0 Loop time of 0.531676 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445742692 -390.45413365 -390.45413365 Force two-norm initial, final = 1.04475 7.30625e-05 Force max component initial, final = 0.956743 4.41869e-05 Final line search alpha, max atom move = 1 4.41869e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40428 | 0.40428 | 0.40428 | 0.0 | 76.04 Neigh | 0.052287 | 0.052287 | 0.052287 | 0.0 | 9.83 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 3.80 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.13 Other | | 0.05408 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2144434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144434 -390.50088 -390.50088 -347.27522 -188.26674 -111.03419 -742.52474 -390.50088 0 2144500 -390.50835 -390.50835 25.568868 52.591585 -42.932555 67.047572 -390.50835 0 2144600 -390.50872 -390.50872 -2.8744708 -0.90652419 -5.3157796 -2.4011085 -390.50872 0 2144700 -390.50873 -390.50873 -4.8065651 -5.3991672 -6.7674408 -2.2530872 -390.50873 0 2144800 -390.50873 -390.50873 -0.1062965 -0.050120137 -0.20783727 -0.060932091 -390.50873 0 2144900 -390.50873 -390.50873 0.058564502 0.0092814242 0.061852268 0.10455981 -390.50873 0 2145000 -390.50873 -390.50873 -0.099173096 -0.13854271 0.10759534 -0.26657191 -390.50873 0 2145100 -390.50873 -390.50873 0.0028359185 -0.005223708 0.0081554033 0.0055760602 -390.50873 0 2145200 -390.50873 -390.50873 2.0128892e-05 4.4659686e-05 2.5389006e-05 -9.6620172e-06 -390.50873 0 2145260 -390.50873 -390.50873 4.785251e-06 2.6166722e-06 7.8917258e-06 3.8473548e-06 -390.50873 0 Loop time of 0.624604 on 1 procs for 826 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500878386 -390.508728551 -390.508728551 Force two-norm initial, final = 0.960788 9.1407e-08 Force max component initial, final = 0.894625 2.71246e-08 Final line search alpha, max atom move = 1 2.71246e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48718 | 0.48718 | 0.48718 | 0.0 | 78.00 Neigh | 0.047418 | 0.047418 | 0.047418 | 0.0 | 7.59 Comm | 0.022958 | 0.022958 | 0.022958 | 0.0 | 3.68 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.14 Other | | 0.06602 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2145260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145260 -390.5572 -390.5572 -300.14142 -158.39203 -76.468481 -665.56376 -390.5572 0 2145300 -390.56311 -390.56311 8.5189096 7.432788 22.140809 -4.0168685 -390.56311 0 2145400 -390.56349 -390.56349 4.853491 2.9781006 6.4917439 5.0906285 -390.56349 0 2145500 -390.56354 -390.56354 10.266116 15.305173 4.3628958 11.13028 -390.56354 0 2145600 -390.56355 -390.56355 -1.4584286 -3.9871749 -1.3855784 0.99746732 -390.56355 0 2145700 -390.56355 -390.56355 -0.052702101 0.027419307 -0.1914851 0.0059594886 -390.56355 0 2145800 -390.56355 -390.56355 0.9623707 1.0671697 1.143021 0.67692139 -390.56355 0 2145900 -390.56355 -390.56355 0.00042536344 -0.013564499 -0.0078039769 0.022644567 -390.56355 0 2145973 -390.56355 -390.56355 0.009079359 0.022967457 -0.002079516 0.0063501354 -390.56355 0 Loop time of 0.566225 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.557199601 -390.563551068 -390.563551068 Force two-norm initial, final = 0.856302 3.31523e-05 Force max component initial, final = 0.801451 2.76389e-05 Final line search alpha, max atom move = 1 2.76389e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42464 | 0.42464 | 0.42464 | 0.0 | 75.00 Neigh | 0.061012 | 0.061012 | 0.061012 | 0.0 | 10.78 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 3.84 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.14 Other | | 0.05792 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 163 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2145973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145973 -390.60653 -390.60653 -246.02487 -146.91989 -46.556702 -544.59801 -390.60653 0 2146000 -390.60999 -390.60999 -24.618467 -55.584989 -37.423832 19.15342 -390.60999 0 2146100 -390.61047 -390.61047 -12.817474 5.4262661 -15.760662 -28.118027 -390.61047 0 2146200 -390.61049 -390.61049 1.4901526 1.1373005 -0.89950668 4.232664 -390.61049 0 2146300 -390.61049 -390.61049 -0.2009687 -0.24112612 -0.20329491 -0.15848507 -390.61049 0 2146400 -390.61049 -390.61049 -0.033026465 -0.022307137 -0.028646579 -0.048125678 -390.61049 0 2146500 -390.61049 -390.61049 0.0080734435 0.040411496 0.00079111974 -0.016982285 -390.61049 0 2146559 -390.61049 -390.61049 0.03143865 0.036690442 0.034645968 0.02297954 -390.61049 0 Loop time of 0.471634 on 1 procs for 586 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.606528319 -390.610494382 -390.610494382 Force two-norm initial, final = 0.704132 6.73941e-05 Force max component initial, final = 0.655479 4.41398e-05 Final line search alpha, max atom move = 1 4.41398e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35953 | 0.35953 | 0.35953 | 0.0 | 76.23 Neigh | 0.043375 | 0.043375 | 0.043375 | 0.0 | 9.20 Comm | 0.017778 | 0.017778 | 0.017778 | 0.0 | 3.77 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.14 Other | | 0.04989 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2146559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2146559 -390.64095 -390.64095 -152.06356 -120.17333 6.9117624 -342.92912 -390.64095 0 2146600 -390.64253 -390.64253 2.8651859 1.9724534 0.59944667 6.0236578 -390.64253 0 2146700 -390.64259 -390.64259 -2.8571246 -1.8094935 -2.9575791 -3.8043013 -390.64259 0 2146800 -390.64261 -390.64261 -3.3887423 -4.2791392 -0.83414537 -5.0529424 -390.64261 0 2146900 -390.64261 -390.64261 -0.034726634 0.23391947 0.24969013 -0.5877895 -390.64261 0 2147000 -390.64261 -390.64261 0.15775384 0.18836867 0.20331989 0.08157296 -390.64261 0 2147100 -390.64261 -390.64261 0.23879381 0.28192464 0.17046824 0.26398856 -390.64261 0 2147200 -390.64261 -390.64261 -0.014275248 -0.061466667 -0.00023013996 0.018871062 -390.64261 0 2147300 -390.64261 -390.64261 0.013392422 -0.0030483199 0.043644877 -0.00041928983 -390.64261 0 2147324 -390.64261 -390.64261 0.011892894 0.020713802 0.0022598706 0.012705009 -390.64261 0 Loop time of 0.569762 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.64095332 -390.642607418 -390.642607418 Force two-norm initial, final = 0.452216 3.38766e-05 Force max component initial, final = 0.412602 2.4917e-05 Final line search alpha, max atom move = 1 2.4917e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43351 | 0.43351 | 0.43351 | 0.0 | 76.09 Neigh | 0.054591 | 0.054591 | 0.054591 | 0.0 | 9.58 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 3.81 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.13 Other | | 0.05904 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 160 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2147324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147324 -390.65568 -390.65568 -68.701818 -100.80549 44.011685 -149.31165 -390.65568 0 2147400 -390.65599 -390.65599 7.3503062 10.53412 9.6566438 1.8601544 -390.65599 0 2147500 -390.656 -390.656 -0.3229932 -0.61427087 -0.36122213 0.0065133932 -390.656 0 2147600 -390.656 -390.656 -0.64019527 -0.051860916 -0.72974729 -1.1389776 -390.656 0 2147700 -390.656 -390.656 0.016503296 0.01491373 0.017078756 0.017517403 -390.656 0 2147800 -390.656 -390.656 0.0019233689 0.008267839 -0.0002081255 -0.0022896069 -390.656 0 2147900 -390.656 -390.656 0.0033720451 0.0016172857 0.0051567985 0.0033420512 -390.656 0 2148000 -390.656 -390.656 0.0030554324 0.00035113589 0.0029239708 0.0058911904 -390.656 0 2148100 -390.656 -390.656 0.00093527805 -0.00033752734 0.00053735918 0.0026060023 -390.656 0 2148200 -390.656 -390.656 -9.541238e-06 -2.708126e-05 3.4828696e-06 -5.0253235e-06 -390.656 0 2148300 -390.656 -390.656 -1.0522758e-08 2.0687032e-08 -1.2888894e-07 7.6633632e-08 -390.656 0 2148400 -390.656 -390.656 1.9401493e-09 1.8432395e-09 5.2343985e-09 -1.2571901e-09 -390.656 0 2148500 -390.656 -390.656 1.5033425e-08 6.5922227e-09 2.1969223e-08 1.6538829e-08 -390.656 0 2148542 -390.656 -390.656 7.8928365e-09 9.0038422e-09 8.8835729e-09 5.7910943e-09 -390.656 0 Loop time of 0.845531 on 1 procs for 1218 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.655681664 -390.655998608 -390.655998608 Force two-norm initial, final = 0.228723 1.76516e-11 Force max component initial, final = 0.17961 1.0831e-11 Final line search alpha, max atom move = 1 1.0831e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68781 | 0.68781 | 0.68781 | 0.0 | 81.35 Neigh | 0.032856 | 0.032856 | 0.032856 | 0.0 | 3.89 Comm | 0.030088 | 0.030088 | 0.030088 | 0.0 | 3.56 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.14 Other | | 0.09334 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2148542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148542 -390.65148 -390.65148 20.137884 -66.058033 76.155342 50.316344 -390.65148 0 2148600 -390.65152 -390.65152 -0.027499309 -0.58501188 -0.069971269 0.57248522 -390.65152 0 2148700 -390.65152 -390.65152 -0.15329066 -0.17003477 -0.35542562 0.06558842 -390.65152 0 2148800 -390.65152 -390.65152 0.0081140981 0.0051603772 0.0083089626 0.010872955 -390.65152 0 2148900 -390.65152 -390.65152 0.084922689 0.1818957 0.033364718 0.039507644 -390.65152 0 2149000 -390.65152 -390.65152 0.0012271734 -0.0014612184 0.0010840704 0.0040586683 -390.65152 0 2149100 -390.65152 -390.65152 0.00080483402 0.0023153722 -0.0018404802 0.00193961 -390.65152 0 2149200 -390.65152 -390.65152 0.0015534505 -0.0030927012 0.0045977208 0.0031553319 -390.65152 0 2149300 -390.65152 -390.65152 -8.6620654e-06 -8.2374205e-05 -2.2257751e-05 7.864576e-05 -390.65152 0 2149400 -390.65152 -390.65152 1.0904386e-07 -1.2086507e-07 -1.1283131e-06 1.5763097e-06 -390.65152 0 2149500 -390.65152 -390.65152 -2.7362093e-07 -2.3464814e-07 -3.633453e-07 -2.2286934e-07 -390.65152 0 2149600 -390.65152 -390.65152 -1.4867563e-09 -1.5986604e-09 -1.5219638e-09 -1.3396447e-09 -390.65152 0 2149619 -390.65152 -390.65152 -2.7030571e-09 -2.9112041e-09 -7.9356395e-10 -4.4044034e-09 -390.65152 0 Loop time of 0.749378 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.651478316 -390.651522428 -390.651522428 Force two-norm initial, final = 0.136665 6.87145e-12 Force max component initial, final = 0.0916005 5.2975e-12 Final line search alpha, max atom move = 1 5.2975e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6299 | 0.6299 | 0.6299 | 0.0 | 84.06 Neigh | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.57 Comm | 0.026899 | 0.026899 | 0.026899 | 0.0 | 3.59 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.14 Other | | 0.08707 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2149619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2149619 -390.63314 -390.63314 92.142519 -22.087557 93.646756 204.86836 -390.63314 0 2149700 -390.63367 -390.63367 11.531332 13.259817 8.3226255 13.011554 -390.63367 0 2149800 -390.63368 -390.63368 1.0297001 2.2910827 0.98906998 -0.19105226 -390.63368 0 2149900 -390.63368 -390.63368 -0.032395146 -0.014498366 -0.097319823 0.014632751 -390.63368 0 2150000 -390.63368 -390.63368 -0.057180565 -0.096229398 0.011322586 -0.086634884 -390.63368 0 2150100 -390.63368 -390.63368 -0.021033625 -0.016697781 -0.019125722 -0.027277371 -390.63368 0 2150200 -390.63368 -390.63368 -0.021861844 -0.011177474 -0.033335369 -0.021072688 -390.63368 0 2150300 -390.63368 -390.63368 -0.026167689 -0.036676839 -0.014051507 -0.027774721 -390.63368 0 2150400 -390.63368 -390.63368 0.013632537 -0.013809482 0.018575546 0.036131548 -390.63368 0 2150500 -390.63368 -390.63368 0.011076481 0.027369979 0.0036282868 0.0022311788 -390.63368 0 2150600 -390.63368 -390.63368 0.00045862148 0.0011548456 -5.2395505e-05 0.00027341432 -390.63368 0 2150700 -390.63368 -390.63368 -0.00010550777 0.001304407 -0.0021199679 0.00049903754 -390.63368 0 2150800 -390.63368 -390.63368 2.609959e-05 8.2847209e-05 -5.7123225e-06 1.1638825e-06 -390.63368 0 2150900 -390.63368 -390.63368 2.3806356e-06 1.811439e-06 3.4693682e-06 1.8610996e-06 -390.63368 0 2151000 -390.63368 -390.63368 -8.9943922e-09 -8.576712e-09 -1.0518201e-08 -7.888264e-09 -390.63368 0 2151021 -390.63368 -390.63368 -6.7813605e-09 -4.980462e-09 -7.7894798e-09 -7.5741397e-09 -390.63368 0 Loop time of 0.990373 on 1 procs for 1402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.633140597 -390.63368138 -390.63368138 Force two-norm initial, final = 0.281031 1.53632e-11 Force max component initial, final = 0.246423 9.37021e-12 Final line search alpha, max atom move = 1 9.37021e-12 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82121 | 0.82121 | 0.82121 | 0.0 | 82.92 Neigh | 0.019949 | 0.019949 | 0.019949 | 0.0 | 2.01 Comm | 0.034329 | 0.034329 | 0.034329 | 0.0 | 3.47 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.03 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.15 Other | | 0.1131 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2151021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151021 -390.6072 -390.6072 146.08784 31.13188 100.88705 306.24458 -390.6072 0 2151100 -390.60834 -390.60834 -2.7147091 -2.8378742 -2.6107667 -2.6954863 -390.60834 0 2151200 -390.60837 -390.60837 -2.1117913 -1.9270716 -4.1337908 -0.27451146 -390.60837 0 2151300 -390.60837 -390.60837 0.072092028 0.10002105 0.033136976 0.083118062 -390.60837 0 2151400 -390.60837 -390.60837 -1.0381675 -1.2909084 -0.51297227 -1.3106219 -390.60837 0 2151500 -390.60837 -390.60837 -0.00095100544 -0.0013460891 -0.0044047768 0.0028978496 -390.60837 0 2151600 -390.60837 -390.60837 0.0033106759 0.003708298 0.0065904147 -0.00036668495 -390.60837 0 2151700 -390.60837 -390.60837 0.003435339 0.002453487 0.0055128642 0.0023396658 -390.60837 0 2151800 -390.60837 -390.60837 -6.6891782e-05 -6.6785905e-05 -6.904953e-05 -6.483991e-05 -390.60837 0 2151891 -390.60837 -390.60837 -1.3788069e-06 -1.6554421e-06 -1.3557985e-06 -1.1251801e-06 -390.60837 0 Loop time of 0.639322 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.607204347 -390.608373824 -390.608373824 Force two-norm initial, final = 0.402902 2.91122e-09 Force max component initial, final = 0.368406 1.99197e-09 Final line search alpha, max atom move = 1 1.99197e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5175 | 0.5175 | 0.5175 | 0.0 | 80.95 Neigh | 0.027969 | 0.027969 | 0.027969 | 0.0 | 4.37 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 3.52 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.14 Other | | 0.07023 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2151891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151891 -390.61943 -390.61943 -51.22968 -11.028846 -18.582362 -124.07783 -390.61943 0 2151900 -390.6196 -390.6196 21.871535 20.793302 38.992129 5.8291723 -390.6196 0 2152000 -390.61964 -390.61964 3.4996413 3.0192621 3.2717197 4.2079421 -390.61964 0 2152100 -390.61965 -390.61965 0.10300858 0.22775961 0.17029483 -0.08902868 -390.61965 0 2152200 -390.61965 -390.61965 -0.066782862 -0.081734022 -0.18176017 0.063145603 -390.61965 0 2152300 -390.61965 -390.61965 0.0060547885 0.0076654258 0.0069103867 0.0035885529 -390.61965 0 2152376 -390.61965 -390.61965 -0.00030690081 -0.00015591131 -0.0004296807 -0.00033511043 -390.61965 0 Loop time of 0.367296 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.619425074 -390.619646665 -390.619646665 Force two-norm initial, final = 0.157365 3.04932e-06 Force max component initial, final = 0.14929 6.04973e-07 Final line search alpha, max atom move = 1 6.04973e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29611 | 0.29611 | 0.29611 | 0.0 | 80.62 Neigh | 0.017159 | 0.017159 | 0.017159 | 0.0 | 4.67 Comm | 0.012995 | 0.012995 | 0.012995 | 0.0 | 3.54 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.14 Other | | 0.04044 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2152376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152376 -390.59109 -390.59109 175.86305 86.753602 101.32899 339.50657 -390.59109 0 2152400 -390.59227 -390.59227 -42.08992 -64.798105 1.9519851 -63.423639 -390.59227 0 2152500 -390.59245 -390.59245 -4.174617 -0.62474077 -12.568614 0.66950419 -390.59245 0 2152600 -390.59247 -390.59247 0.29996925 1.1928098 0.76168654 -1.0545886 -390.59247 0 2152700 -390.59247 -390.59247 -0.22474962 -0.14081608 -0.55558144 0.022148661 -390.59247 0 2152800 -390.59247 -390.59247 0.071505682 0.11862737 0.037529426 0.058360247 -390.59247 0 2152900 -390.59247 -390.59247 0.0075739929 0.018303565 -0.0024657649 0.006884178 -390.59247 0 2153000 -390.59247 -390.59247 0.0054451962 0.0017453616 0.0084416114 0.0061486158 -390.59247 0 2153100 -390.59247 -390.59247 -1.0610503e-05 -0.00010083581 -2.0786561e-05 8.9790866e-05 -390.59247 0 2153200 -390.59247 -390.59247 -0.00058219596 -0.00098475489 -0.00015750428 -0.00060432871 -390.59247 0 2153300 -390.59247 -390.59247 -1.0712066e-06 -2.5628575e-06 -3.5469188e-07 -2.9607042e-07 -390.59247 0 2153400 -390.59247 -390.59247 -7.4666284e-06 -9.6810257e-06 -7.1312856e-06 -5.587574e-06 -390.59247 0 2153500 -390.59247 -390.59247 -1.4302974e-08 -2.9528846e-08 -1.0347038e-08 -3.0330371e-09 -390.59247 0 2153532 -390.59247 -390.59247 -1.0581486e-08 -6.0859641e-09 -1.2964034e-08 -1.2694461e-08 -390.59247 0 Loop time of 0.824912 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.591091426 -390.592469965 -390.592469965 Force two-norm initial, final = 0.452255 2.33288e-11 Force max component initial, final = 0.408467 1.56027e-11 Final line search alpha, max atom move = 1 1.56027e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66808 | 0.66808 | 0.66808 | 0.0 | 80.99 Neigh | 0.035885 | 0.035885 | 0.035885 | 0.0 | 4.35 Comm | 0.029129 | 0.029129 | 0.029129 | 0.0 | 3.53 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.03 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.14 Other | | 0.09041 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2153532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153532 -390.56587 -390.56587 200.57484 156.45105 91.814425 353.45904 -390.56587 0 2153600 -390.56731 -390.56731 -0.72468261 0.68929302 -0.32714171 -2.5361991 -390.56731 0 2153700 -390.56736 -390.56736 4.3053846 4.1814404 5.3118219 3.4228913 -390.56736 0 2153800 -390.56736 -390.56736 -0.074272367 0.073505355 -0.10411244 -0.19221002 -390.56736 0 2153900 -390.56736 -390.56736 0.25168275 0.19419422 0.30479983 0.25605419 -390.56736 0 2154000 -390.56736 -390.56736 -0.10765467 -0.12368156 -0.1213957 -0.077886747 -390.56736 0 2154059 -390.56736 -390.56736 0.028518556 0.021127828 0.058368852 0.0060589873 -390.56736 0 Loop time of 0.432146 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.565874052 -390.567359499 -390.567359499 Force two-norm initial, final = 0.490531 8.70768e-05 Force max component initial, final = 0.425357 7.02713e-05 Final line search alpha, max atom move = 1 7.02713e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31335 | 0.31335 | 0.31335 | 0.0 | 72.51 Neigh | 0.057991 | 0.057991 | 0.057991 | 0.0 | 13.42 Comm | 0.017079 | 0.017079 | 0.017079 | 0.0 | 3.95 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.13 Other | | 0.04306 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2154059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154059 -390.54621 -390.54621 221.93806 243.45896 82.958411 339.39681 -390.54621 0 2154100 -390.54747 -390.54747 21.87945 18.949258 11.764094 34.924998 -390.54747 0 2154200 -390.54757 -390.54757 4.8784965 7.7411505 8.1419084 -1.2475693 -390.54757 0 2154300 -390.5476 -390.5476 7.5691476 7.2923517 7.1755731 8.2395182 -390.5476 0 2154400 -390.5476 -390.5476 0.65689151 0.98718833 0.75865071 0.2248355 -390.5476 0 2154467 -390.5476 -390.5476 0.10133124 0.12846675 0.14101375 0.034513227 -390.5476 0 Loop time of 0.340284 on 1 procs for 408 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.546209723 -390.547599748 -390.547599748 Force two-norm initial, final = 0.521884 0.000247895 Force max component initial, final = 0.408532 0.000169836 Final line search alpha, max atom move = 1 0.000169836 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.247 | 0.247 | 0.247 | 0.0 | 72.59 Neigh | 0.045302 | 0.045302 | 0.045302 | 0.0 | 13.31 Comm | 0.013239 | 0.013239 | 0.013239 | 0.0 | 3.89 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.13 Other | | 0.03423 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2154467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154467 -390.53488 -390.53488 214.46823 281.52172 66.36291 295.52007 -390.53488 0 2154500 -390.53568 -390.53568 26.984948 2.6551229 7.1928929 71.106829 -390.53568 0 2154600 -390.53582 -390.53582 7.5053164 20.35702 12.252135 -10.093206 -390.53582 0 2154700 -390.53582 -390.53582 0.64980439 0.6731901 0.83475925 0.44146381 -390.53582 0 2154800 -390.53582 -390.53582 0.95555386 0.58962467 1.3463749 0.93066196 -390.53582 0 2154900 -390.53582 -390.53582 -0.29713949 -0.42469296 -0.18572755 -0.28099796 -390.53582 0 2155000 -390.53582 -390.53582 0.0098845835 0.01996001 0.0088323453 0.00086139518 -390.53582 0 2155100 -390.53582 -390.53582 0.0049089454 0.010143792 0.0041537209 0.00042932288 -390.53582 0 2155161 -390.53582 -390.53582 -0.012004801 -0.0055728699 -0.0088800587 -0.021561474 -390.53582 0 Loop time of 0.522307 on 1 procs for 694 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53488126 -390.535824516 -390.535824516 Force two-norm initial, final = 0.504032 3.10504e-05 Force max component initial, final = 0.355836 2.59641e-05 Final line search alpha, max atom move = 1 2.59641e-05 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4113 | 0.4113 | 0.4113 | 0.0 | 78.75 Neigh | 0.034363 | 0.034363 | 0.034363 | 0.0 | 6.58 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 3.64 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.15 Other | | 0.05671 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14519 ave 14519 max 14519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14519 Ave neighs/atom = 125.164 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2155161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155161 -390.52672 -390.52672 61.550804 -4.4416871 20.636643 168.45746 -390.52672 0 2155200 -390.5269 -390.5269 -26.780379 -16.476856 -37.885093 -25.979187 -390.5269 0 2155300 -390.52694 -390.52694 12.536341 17.143446 6.7181705 13.747406 -390.52694 0 2155400 -390.52695 -390.52695 -0.51328204 -0.46344928 -0.59907347 -0.47732339 -390.52695 0 2155500 -390.52695 -390.52695 0.077994504 -0.15918613 0.018299508 0.37487013 -390.52695 0 2155600 -390.52695 -390.52695 0.0097341007 -0.028907038 0.076930903 -0.018821562 -390.52695 0 2155683 -390.52695 -390.52695 -0.0018955708 -0.0014851536 -0.0014150113 -0.0027865475 -390.52695 0 Loop time of 0.373421 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526719341 -390.526946581 -390.526946581 Force two-norm initial, final = 0.206662 5.11818e-06 Force max component initial, final = 0.202901 3.35588e-06 Final line search alpha, max atom move = 1 3.35588e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.289 | 0.289 | 0.289 | 0.0 | 77.39 Neigh | 0.03103 | 0.03103 | 0.03103 | 0.0 | 8.31 Comm | 0.01392 | 0.01392 | 0.01392 | 0.0 | 3.73 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.14 Other | | 0.03884 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2155683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155683 -390.51738 -390.51738 52.393943 1.3258898 13.846501 142.00944 -390.51738 0 2155700 -390.51746 -390.51746 -14.736854 -11.372917 -51.884014 19.046368 -390.51746 0 2155800 -390.5175 -390.5175 5.2740568 4.4778417 8.2113533 3.1329755 -390.5175 0 2155900 -390.51751 -390.51751 -1.3344061 -1.7113427 1.1121419 -3.4040174 -390.51751 0 2156000 -390.51751 -390.51751 -0.42189615 -0.10857461 -1.2002043 0.043090472 -390.51751 0 2156100 -390.51751 -390.51751 -0.22399104 -0.21021738 -0.22480372 -0.23695203 -390.51751 0 2156200 -390.51751 -390.51751 -0.0010324002 0.0003467408 -0.0016812344 -0.001762707 -390.51751 0 2156300 -390.51751 -390.51751 -0.018820539 -0.04932003 -0.019330716 0.012189129 -390.51751 0 2156400 -390.51751 -390.51751 -0.0029920957 -0.0085972507 0.0020137318 -0.0023927683 -390.51751 0 2156448 -390.51751 -390.51751 -0.0055507747 -0.0075538552 -0.0067083069 -0.002390162 -390.51751 0 Loop time of 0.610203 on 1 procs for 765 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51738018 -390.517513104 -390.517513104 Force two-norm initial, final = 0.172843 1.3166e-05 Force max component initial, final = 0.171061 9.10051e-06 Final line search alpha, max atom move = 1 9.10051e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45558 | 0.45558 | 0.45558 | 0.0 | 74.66 Neigh | 0.068167 | 0.068167 | 0.068167 | 0.0 | 11.17 Comm | 0.023475 | 0.023475 | 0.023475 | 0.0 | 3.85 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.14 Other | | 0.06199 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2156448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156448 -390.50749 -390.50749 40.750354 13.887803 2.2667569 106.0965 -390.50749 0 2156500 -390.50754 -390.50754 4.1726191 1.4735665 13.458693 -2.414402 -390.50754 0 2156600 -390.50756 -390.50756 -0.4683166 -0.83369422 -0.2916035 -0.2796521 -390.50756 0 2156700 -390.50756 -390.50756 0.218605 0.056828138 0.44723299 0.15175387 -390.50756 0 2156800 -390.50756 -390.50756 -0.013671369 -0.00021015846 -0.058152237 0.01734829 -390.50756 0 2156900 -390.50756 -390.50756 0.029449126 0.012595375 0.033393497 0.042358506 -390.50756 0 2157000 -390.50756 -390.50756 0.012903381 0.014622281 0.012933927 0.011153935 -390.50756 0 2157100 -390.50756 -390.50756 0.0020100914 0.001254793 -0.00040638344 0.0051818647 -390.50756 0 2157200 -390.50756 -390.50756 -0.0022323295 -0.0027948008 -0.0023044826 -0.0015977051 -390.50756 0 2157251 -390.50756 -390.50756 -4.9618918e-06 9.5459984e-06 4.4967328e-05 -6.9399002e-05 -390.50756 0 Loop time of 0.587219 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507494491 -390.507558712 -390.507558712 Force two-norm initial, final = 0.12986 1.77899e-07 Force max component initial, final = 0.12781 8.35966e-08 Final line search alpha, max atom move = 1 8.35966e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46805 | 0.46805 | 0.46805 | 0.0 | 79.71 Neigh | 0.034817 | 0.034817 | 0.034817 | 0.0 | 5.93 Comm | 0.02125 | 0.02125 | 0.02125 | 0.0 | 3.62 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.15 Other | | 0.06207 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2157251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157251 -390.49906 -390.49906 -73.666418 -215.132 -24.187615 18.320362 -390.49906 0 2157300 -390.49927 -390.49927 -0.14290036 0.011618111 -1.4525417 1.0122225 -390.49927 0 2157400 -390.49927 -390.49927 0.12750061 0.12490025 0.017320521 0.24028106 -390.49927 0 2157500 -390.49927 -390.49927 0.0084005068 -0.020748697 0.020142216 0.025808001 -390.49927 0 2157600 -390.49927 -390.49927 -0.0018606746 -0.0019256965 -0.0018946921 -0.0017616353 -390.49927 0 2157700 -390.49927 -390.49927 -1.6219928e-05 0.00012127718 -4.4091783e-05 -0.00012584518 -390.49927 0 2157800 -390.49927 -390.49927 -5.4966979e-07 -7.2380091e-06 3.1726584e-06 2.4163413e-06 -390.49927 0 2157823 -390.49927 -390.49927 5.0830487e-08 3.9750477e-07 -9.391718e-08 -1.5109612e-07 -390.49927 0 Loop time of 0.426808 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499056219 -390.499273384 -390.499273384 Force two-norm initial, final = 0.265644 1.85864e-09 Force max component initial, final = 0.25918 4.79022e-10 Final line search alpha, max atom move = 1 4.79022e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35631 | 0.35631 | 0.35631 | 0.0 | 83.48 Neigh | 0.0067768 | 0.0067768 | 0.0067768 | 0.0 | 1.59 Comm | 0.014374 | 0.014374 | 0.014374 | 0.0 | 3.37 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.14 Other | | 0.04859 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2157823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157823 -390.49803 -390.49803 -97.837973 -248.68254 -35.424388 -9.4069884 -390.49803 0 2157900 -390.49842 -390.49842 -2.725876 -2.0569799 -0.38973962 -5.7309083 -390.49842 0 2158000 -390.49843 -390.49843 -0.061334952 -0.056406589 0.035875458 -0.16347373 -390.49843 0 2158100 -390.49843 -390.49843 -0.2059311 -0.072952161 -0.17121979 -0.37362135 -390.49843 0 2158200 -390.49843 -390.49843 0.065135928 0.05952228 0.056971718 0.078913786 -390.49843 0 2158300 -390.49843 -390.49843 0.01283821 0.019550797 -0.0060355969 0.02499943 -390.49843 0 2158400 -390.49843 -390.49843 0.00078166085 -0.00042542761 0.0021252115 0.00064519871 -390.49843 0 2158500 -390.49843 -390.49843 0.00078496581 0.001663591 -0.002261872 0.0029531785 -390.49843 0 2158600 -390.49843 -390.49843 3.9000444e-06 6.7330971e-07 9.5081764e-06 1.5186473e-06 -390.49843 0 2158618 -390.49843 -390.49843 5.265936e-05 0.00014091415 1.3168411e-05 3.895522e-06 -390.49843 0 Loop time of 0.579316 on 1 procs for 795 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498034222 -390.498427227 -390.498427227 Force two-norm initial, final = 0.309118 1.7168e-07 Force max component initial, final = 0.299565 1.69786e-07 Final line search alpha, max atom move = 1 1.69786e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4758 | 0.4758 | 0.4758 | 0.0 | 82.13 Neigh | 0.019362 | 0.019362 | 0.019362 | 0.0 | 3.34 Comm | 0.019862 | 0.019862 | 0.019862 | 0.0 | 3.43 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.15 Other | | 0.06329 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2158618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158618 -390.50301 -390.50301 -62.674075 -159.89899 -34.848383 6.7251432 -390.50301 0 2158700 -390.50337 -390.50337 -0.90050083 -1.0103724 -2.6447719 0.95364179 -390.50337 0 2158800 -390.50337 -390.50337 0.40324508 0.58790199 0.24484508 0.37698817 -390.50337 0 2158900 -390.50337 -390.50337 -0.024804494 -0.056871375 0.018630426 -0.036172534 -390.50337 0 2159000 -390.50337 -390.50337 -0.0033200255 -0.0040507206 -0.0031224964 -0.0027868596 -390.50337 0 2159100 -390.50337 -390.50337 0.0011576884 0.0011827579 0.00095475225 0.0013355549 -390.50337 0 2159200 -390.50337 -390.50337 0.00029868612 5.1207669e-05 0.00035199371 0.00049285698 -390.50337 0 2159300 -390.50337 -390.50337 0.00069557763 0.0011250087 0.00084908466 0.00011263955 -390.50337 0 2159400 -390.50337 -390.50337 7.8598551e-06 6.5307956e-06 1.1747554e-05 5.3012152e-06 -390.50337 0 2159418 -390.50337 -390.50337 1.3429277e-05 1.2084232e-05 1.3550686e-05 1.4652913e-05 -390.50337 0 Loop time of 0.552817 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503008316 -390.503367247 -390.503367247 Force two-norm initial, final = 0.207517 3.19036e-08 Force max component initial, final = 0.192583 1.7644e-08 Final line search alpha, max atom move = 1 1.7644e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46684 | 0.46684 | 0.46684 | 0.0 | 84.45 Neigh | 0.0048025 | 0.0048025 | 0.0048025 | 0.0 | 0.87 Comm | 0.018459 | 0.018459 | 0.018459 | 0.0 | 3.34 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.15 Other | | 0.06173 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2159418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159418 -390.51143 -390.51143 -27.7468 -86.093906 -34.555411 37.408918 -390.51143 0 2159500 -390.51174 -390.51174 0.93922834 1.6396605 -0.22993883 1.4079633 -390.51174 0 2159600 -390.51174 -390.51174 0.20490176 0.48751354 0.36094257 -0.23375085 -390.51174 0 2159700 -390.51174 -390.51174 -0.04544244 -0.053277108 -0.032981655 -0.050068557 -390.51174 0 2159728 -390.51174 -390.51174 -0.0075633433 -0.0032747588 -0.01167223 -0.0077430413 -390.51174 0 Loop time of 0.212392 on 1 procs for 310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511428348 -390.511736838 -390.511736838 Force two-norm initial, final = 0.136208 1.99197e-05 Force max component initial, final = 0.103683 1.40561e-05 Final line search alpha, max atom move = 1 1.40561e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17591 | 0.17591 | 0.17591 | 0.0 | 82.82 Neigh | 0.0060532 | 0.0060532 | 0.0060532 | 0.0 | 2.85 Comm | 0.0072269 | 0.0072269 | 0.0072269 | 0.0 | 3.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.14 Other | | 0.02286 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14455 ave 14455 max 14455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14455 Ave neighs/atom = 124.612 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2159728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159728 -390.52081 -390.52081 13.422311 -15.460257 -32.130339 87.857531 -390.52081 0 2159800 -390.52103 -390.52103 -6.6399555 -11.142539 -2.8620994 -5.9152279 -390.52103 0 2159900 -390.52103 -390.52103 0.21138445 4.3066725 -1.8391376 -1.8333816 -390.52103 0 2160000 -390.52103 -390.52103 0.34696459 2.9450724 -0.90177038 -1.0024083 -390.52103 0 2160100 -390.52103 -390.52103 0.000899984 -0.0082800308 0.0071827356 0.0037972472 -390.52103 0 2160200 -390.52103 -390.52103 0.067516238 0.12594049 0.087542814 -0.01093459 -390.52103 0 2160300 -390.52103 -390.52103 0.025234247 0.02293009 0.031714204 0.021058447 -390.52103 0 2160302 -390.52103 -390.52103 -0.0077958752 0.00040234359 -0.013735222 -0.010054747 -390.52103 0 Loop time of 0.418158 on 1 procs for 574 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520814229 -390.521034196 -390.521034196 Force two-norm initial, final = 0.125946 2.72722e-05 Force max component initial, final = 0.105801 1.65428e-05 Final line search alpha, max atom move = 1 1.65428e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3329 | 0.3329 | 0.3329 | 0.0 | 79.61 Neigh | 0.025072 | 0.025072 | 0.025072 | 0.0 | 6.00 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 3.55 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.15 Other | | 0.04458 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2160302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160302 -390.52869 -390.52869 71.435463 46.525227 -17.421061 185.20222 -390.52869 0 2160400 -390.52891 -390.52891 -3.9491874 -1.9128006 -0.417455 -9.5173067 -390.52891 0 2160500 -390.52892 -390.52892 -1.1874722 -2.5611438 1.6496433 -2.6509161 -390.52892 0 2160600 -390.52892 -390.52892 -0.13448574 -0.34934785 -0.028569001 -0.02554037 -390.52892 0 2160700 -390.52892 -390.52892 -0.012069296 -0.055904968 -0.042490116 0.062187195 -390.52892 0 2160800 -390.52892 -390.52892 -0.13754596 -0.14960236 -0.13999403 -0.1230415 -390.52892 0 2160900 -390.52892 -390.52892 -0.051240005 -0.18755788 0.096378525 -0.062540655 -390.52892 0 2160924 -390.52892 -390.52892 0.0053505604 0.02361134 -0.010551758 0.0029920987 -390.52892 0 Loop time of 0.46174 on 1 procs for 622 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528687362 -390.5289202 -390.5289202 Force two-norm initial, final = 0.233631 4.44375e-05 Force max component initial, final = 0.223037 2.84392e-05 Final line search alpha, max atom move = 1 2.84392e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35568 | 0.35568 | 0.35568 | 0.0 | 77.03 Neigh | 0.040926 | 0.040926 | 0.040926 | 0.0 | 8.86 Comm | 0.017082 | 0.017082 | 0.017082 | 0.0 | 3.70 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.14 Other | | 0.04731 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14487 Ave neighs/atom = 124.888 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2160924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160924 -390.53101 -390.53101 16.141853 25.635506 -16.295587 39.08564 -390.53101 0 2161000 -390.53103 -390.53103 -1.1166065 -0.22851704 -2.2708097 -0.85049284 -390.53103 0 2161100 -390.53103 -390.53103 -0.16685728 0.034729634 -0.52903265 -0.006268822 -390.53103 0 2161200 -390.53103 -390.53103 0.026087973 0.076666263 -0.0018563985 0.0034540554 -390.53103 0 2161300 -390.53103 -390.53103 0.0068630866 -0.0090521152 0.011485049 0.018156326 -390.53103 0 2161400 -390.53103 -390.53103 -0.005413738 -0.0072755982 -0.0043410271 -0.0046245887 -390.53103 0 2161435 -390.53103 -390.53103 -0.00060462364 -0.0016940812 0.0011193629 -0.0012391527 -390.53103 0 Loop time of 0.374749 on 1 procs for 511 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531014826 -390.531025714 -390.531025714 Force two-norm initial, final = 0.0601321 3.52035e-06 Force max component initial, final = 0.0470768 2.04045e-06 Final line search alpha, max atom move = 1 2.04045e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31552 | 0.31552 | 0.31552 | 0.0 | 84.20 Neigh | 0.0040009 | 0.0040009 | 0.0040009 | 0.0 | 1.07 Comm | 0.012531 | 0.012531 | 0.012531 | 0.0 | 3.34 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.16 Other | | 0.04199 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2161435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161435 -390.52335 -390.52335 -50.617121 -6.1959321 -21.426037 -124.2294 -390.52335 0 2161500 -390.52348 -390.52348 6.7700175 3.5512611 9.9096308 6.8491604 -390.52348 0 2161600 -390.52349 -390.52349 -3.2323556 -4.6552202 -3.3474785 -1.694368 -390.52349 0 2161700 -390.52349 -390.52349 1.1142079 0.74083679 1.6747651 0.92702182 -390.52349 0 2161800 -390.52349 -390.52349 -0.66047691 0.31189569 -0.094815438 -2.198511 -390.52349 0 2161838 -390.52349 -390.52349 -0.062553415 -0.040888036 -0.054022097 -0.092750111 -390.52349 0 Loop time of 0.310342 on 1 procs for 403 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523353131 -390.523493996 -390.523493996 Force two-norm initial, final = 0.154305 0.000151831 Force max component initial, final = 0.149632 0.000111726 Final line search alpha, max atom move = 1 0.000111726 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23661 | 0.23661 | 0.23661 | 0.0 | 76.24 Neigh | 0.03039 | 0.03039 | 0.03039 | 0.0 | 9.79 Comm | 0.011458 | 0.011458 | 0.011458 | 0.0 | 3.69 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.13 Other | | 0.03139 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2161838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161838 -390.50645 -390.50645 -12.861242 17.705066 -5.4220582 -50.866734 -390.50645 0 2161900 -390.50684 -390.50684 -0.53073916 -1.2215536 -0.80213299 0.43146912 -390.50684 0 2162000 -390.50684 -390.50684 0.15567798 0.29613571 -0.059572251 0.23047049 -390.50684 0 2162100 -390.50684 -390.50684 0.06817696 -0.023298732 0.24803631 -0.020206697 -390.50684 0 2162200 -390.50684 -390.50684 0.013334454 0.045168354 0.020277954 -0.025442948 -390.50684 0 2162210 -390.50684 -390.50684 -0.0094749253 -0.039930425 0.025635051 -0.014129402 -390.50684 0 Loop time of 0.282795 on 1 procs for 372 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506454462 -390.506843724 -390.506843724 Force two-norm initial, final = 0.096392 6.33475e-05 Force max component initial, final = 0.0612607 4.80885e-05 Final line search alpha, max atom move = 1 4.80885e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2335 | 0.2335 | 0.2335 | 0.0 | 82.57 Neigh | 0.0080819 | 0.0080819 | 0.0080819 | 0.0 | 2.86 Comm | 0.0095379 | 0.0095379 | 0.0095379 | 0.0 | 3.37 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.14 Other | | 0.0312 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2162210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162210 -390.47936 -390.47936 76.427978 66.169804 19.192939 143.92119 -390.47936 0 2162300 -390.48099 -390.48099 -0.65811089 -5.3431391 2.027787 1.3410194 -390.48099 0 2162400 -390.48101 -390.48101 -0.09643466 -0.34421622 0.12252261 -0.067610372 -390.48101 0 2162500 -390.48101 -390.48101 -1.0759066 -0.435414 -1.5095873 -1.2827185 -390.48101 0 2162600 -390.48101 -390.48101 -0.083917315 -0.12837519 -0.10567843 -0.017698322 -390.48101 0 2162700 -390.48101 -390.48101 0.066825646 0.10162645 0.059538627 0.039311862 -390.48101 0 2162800 -390.48101 -390.48101 0.02238489 0.029987126 0.0090399375 0.028127607 -390.48101 0 2162871 -390.48101 -390.48101 -0.0070203231 0.00046192449 -0.0092148968 -0.012307997 -390.48101 0 Loop time of 0.520846 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479357909 -390.481006501 -390.481006501 Force two-norm initial, final = 0.231632 2.28793e-05 Force max component initial, final = 0.173331 1.48228e-05 Final line search alpha, max atom move = 1 1.48228e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41243 | 0.41243 | 0.41243 | 0.0 | 79.18 Neigh | 0.033986 | 0.033986 | 0.033986 | 0.0 | 6.53 Comm | 0.018413 | 0.018413 | 0.018413 | 0.0 | 3.54 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.14 Other | | 0.05515 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14454 ave 14454 max 14454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14454 Ave neighs/atom = 124.603 Neighbor list builds = 91 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2162871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162871 -390.4456 -390.4456 162.276 107.03639 54.62413 325.16749 -390.4456 0 2162900 -390.44865 -390.44865 20.395888 0.95402268 17.854618 42.379022 -390.44865 0 2163000 -390.44895 -390.44895 -8.198654 -6.9384798 -10.644976 -7.0125065 -390.44895 0 2163100 -390.44901 -390.44901 -0.63008283 -3.7772922 0.90041224 0.98663144 -390.44901 0 2163200 -390.44902 -390.44902 -1.3701605 -2.4454709 -0.67039113 -0.99461952 -390.44902 0 2163300 -390.44902 -390.44902 -8.1330241 -14.36833 -4.4941889 -5.5365535 -390.44902 0 2163400 -390.44902 -390.44902 -0.057938385 -0.24104534 -0.18463774 0.25186792 -390.44902 0 2163500 -390.44902 -390.44902 0.7122899 0.71333628 0.77293615 0.65059727 -390.44902 0 2163600 -390.44902 -390.44902 -0.018329042 -0.016360285 -0.018751704 -0.019875137 -390.44902 0 2163700 -390.44902 -390.44902 -0.0086437783 0.00024042245 -0.017714006 -0.0084577518 -390.44902 0 2163800 -390.44902 -390.44902 0.00057765763 -0.0022690688 0.0054502122 -0.0014481706 -390.44902 0 2163900 -390.44902 -390.44902 0.002151175 0.0027948048 0.002468565 0.0011901553 -390.44902 0 2164000 -390.44902 -390.44902 -9.1063319e-07 2.7845842e-05 -4.3239732e-05 1.266199e-05 -390.44902 0 2164007 -390.44902 -390.44902 6.0519113e-05 -0.00023699369 -0.00028970784 0.00070825886 -390.44902 0 Loop time of 0.875355 on 1 procs for 1136 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445595622 -390.44902256 -390.44902256 Force two-norm initial, final = 0.455613 9.68219e-07 Force max component initial, final = 0.391683 8.53077e-07 Final line search alpha, max atom move = 1 8.53077e-07 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69098 | 0.69098 | 0.69098 | 0.0 | 78.94 Neigh | 0.061052 | 0.061052 | 0.061052 | 0.0 | 6.97 Comm | 0.031068 | 0.031068 | 0.031068 | 0.0 | 3.55 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.14 Other | | 0.09074 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 160 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2164007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164007 -390.41097 -390.41097 220.36481 140.96783 88.360657 431.76593 -390.41097 0 2164100 -390.41552 -390.41552 -4.4893214 1.5807614 -4.6467026 -10.402023 -390.41552 0 2164200 -390.41561 -390.41561 5.4118894 12.928201 -0.73438527 4.0418527 -390.41561 0 2164300 -390.41563 -390.41563 1.0283429 0.69436991 1.4258688 0.96478993 -390.41563 0 2164400 -390.41563 -390.41563 -2.2571384 -3.3433281 -1.5607607 -1.8673264 -390.41563 0 2164500 -390.41563 -390.41563 -0.08144043 0.0097260575 -0.16951679 -0.084530555 -390.41563 0 2164600 -390.41563 -390.41563 0.17825743 0.12868219 0.10056718 0.30552292 -390.41563 0 2164700 -390.41563 -390.41563 0.04135039 -0.024678371 -0.033907201 0.18263674 -390.41563 0 2164800 -390.41563 -390.41563 0.022411821 0.04476397 0.017033511 0.0054379815 -390.41563 0 2164900 -390.41563 -390.41563 0.0016156518 0.0018377192 0.0017312153 0.0012780207 -390.41563 0 2164907 -390.41563 -390.41563 -0.00045596543 -0.00044867763 -0.00032030901 -0.00059890966 -390.41563 0 Loop time of 0.686905 on 1 procs for 900 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41096954 -390.415628394 -390.415628394 Force two-norm initial, final = 0.595983 2.08371e-06 Force max component initial, final = 0.520266 7.21648e-07 Final line search alpha, max atom move = 1 7.21648e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54847 | 0.54847 | 0.54847 | 0.0 | 79.85 Neigh | 0.040622 | 0.040622 | 0.040622 | 0.0 | 5.91 Comm | 0.024132 | 0.024132 | 0.024132 | 0.0 | 3.51 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.14 Other | | 0.07251 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 115 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2164907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164907 -390.38046 -390.38046 267.7193 186.21458 123.64511 493.29823 -390.38046 0 2165000 -390.38536 -390.38536 11.249814 30.935997 -0.69777032 3.5112167 -390.38536 0 2165100 -390.38549 -390.38549 -0.86835192 10.110868 -10.354486 -2.3614385 -390.38549 0 2165200 -390.38551 -390.38551 0.21248346 0.023359109 0.24707818 0.3670131 -390.38551 0 2165300 -390.38551 -390.38551 -3.2405738 -3.4085963 -2.7040028 -3.6091222 -390.38551 0 2165400 -390.38551 -390.38551 -0.24164273 -0.12890148 -0.042180007 -0.55384669 -390.38551 0 2165500 -390.38551 -390.38551 -0.017099718 0.010468649 -0.033717329 -0.028050476 -390.38551 0 2165600 -390.38551 -390.38551 -0.037294853 -0.065058263 0.013933065 -0.06075936 -390.38551 0 2165644 -390.38551 -390.38551 -0.0031533878 -0.00068855391 0.0022637512 -0.011035361 -390.38551 0 Loop time of 0.57279 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380458853 -390.385507991 -390.385507991 Force two-norm initial, final = 0.689787 2.01255e-05 Force max component initial, final = 0.594664 1.33026e-05 Final line search alpha, max atom move = 1 1.33026e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45293 | 0.45293 | 0.45293 | 0.0 | 79.07 Neigh | 0.03832 | 0.03832 | 0.03832 | 0.0 | 6.69 Comm | 0.020378 | 0.020378 | 0.020378 | 0.0 | 3.56 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.13 Other | | 0.06027 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 91 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2165644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165644 -390.35674 -390.35674 255.35086 163.45726 109.8853 492.71 -390.35674 0 2165700 -390.3614 -390.3614 -19.356976 -33.630443 -28.501236 4.0607521 -390.3614 0 2165800 -390.36171 -390.36171 -6.0913958 -13.813675 -0.7895956 -3.6709171 -390.36171 0 2165900 -390.36176 -390.36176 -13.208121 6.0723914 -35.680379 -10.016374 -390.36176 0 2166000 -390.36177 -390.36177 0.052509866 2.3578008 -1.4158792 -0.78439208 -390.36177 0 2166100 -390.36177 -390.36177 0.095185717 0.090813774 0.049656865 0.14508651 -390.36177 0 2166200 -390.36177 -390.36177 0.020087103 0.029719376 0.035556229 -0.0050142942 -390.36177 0 2166300 -390.36177 -390.36177 -0.13542298 -0.18960983 -0.090971965 -0.12568715 -390.36177 0 2166400 -390.36177 -390.36177 -0.28132015 -0.57164041 -0.33976962 0.067449595 -390.36177 0 2166500 -390.36177 -390.36177 -0.030667005 -0.033916287 -5.5502223e-06 -0.058079178 -390.36177 0 2166533 -390.36177 -390.36177 0.029422507 0.025723935 0.053445728 0.0090978579 -390.36177 0 Loop time of 0.73951 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356736068 -390.361768139 -390.361768139 Force two-norm initial, final = 0.675986 8.3561e-05 Force max component initial, final = 0.594211 6.44866e-05 Final line search alpha, max atom move = 1 6.44866e-05 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55733 | 0.55733 | 0.55733 | 0.0 | 75.36 Neigh | 0.076041 | 0.076041 | 0.076041 | 0.0 | 10.28 Comm | 0.027543 | 0.027543 | 0.027543 | 0.0 | 3.72 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.13 Other | | 0.07746 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14500 Ave neighs/atom = 125 Neighbor list builds = 193 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2166533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166533 -390.33751 -390.33751 165.4179 33.267778 57.17909 405.80683 -390.33751 0 2166600 -390.34053 -390.34053 -33.202838 -93.430458 -29.865653 23.687597 -390.34053 0 2166700 -390.34065 -390.34065 -4.7682627 1.6247139 -8.4840247 -7.4454772 -390.34065 0 2166800 -390.34067 -390.34067 4.171009 7.1027371 4.621365 0.78892482 -390.34067 0 2166900 -390.34068 -390.34068 -0.40164655 0.084058807 -0.67368803 -0.61531042 -390.34068 0 2167000 -390.34068 -390.34068 -0.71790768 -1.1580696 -0.5498468 -0.44580658 -390.34068 0 2167100 -390.34068 -390.34068 -0.06766197 -0.022528737 -0.12908182 -0.051375357 -390.34068 0 2167200 -390.34068 -390.34068 -0.024499543 -0.016610455 -0.054729197 -0.0021589753 -390.34068 0 2167300 -390.34069 -390.34069 0.012591877 0.016468362 0.0046201483 0.01668712 -390.34069 0 2167400 -390.34069 -390.34069 0.0072188042 0.0041700716 0.0023151402 0.015171201 -390.34069 0 2167439 -390.34069 -390.34069 -0.0024654531 -0.0065017291 -0.0052011662 0.004306536 -390.34069 0 Loop time of 0.724079 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337512399 -390.340685003 -390.340685003 Force two-norm initial, final = 0.52726 1.27608e-05 Force max component initial, final = 0.48964 7.84805e-06 Final line search alpha, max atom move = 1 7.84805e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54272 | 0.54272 | 0.54272 | 0.0 | 74.95 Neigh | 0.078631 | 0.078631 | 0.078631 | 0.0 | 10.86 Comm | 0.028257 | 0.028257 | 0.028257 | 0.0 | 3.90 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.14 Other | | 0.07327 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14482 Ave neighs/atom = 124.845 Neighbor list builds = 208 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2167439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2167439 -390.31816 -390.31816 160.0584 33.754857 60.342971 386.07738 -390.31816 0 2167500 -390.32078 -390.32078 -0.0087074924 -27.555701 3.3524148 24.177164 -390.32078 0 2167600 -390.32092 -390.32092 2.332603 3.2638038 1.1899028 2.5441025 -390.32092 0 2167700 -390.32093 -390.32093 4.1833462 4.2810858 4.3989939 3.8699588 -390.32093 0 2167800 -390.32096 -390.32096 0.48192201 0.60535932 0.48467761 0.35572912 -390.32096 0 2167900 -390.32096 -390.32096 -1.4127843 -2.1772336 -1.3258203 -0.73529901 -390.32096 0 2168000 -390.32096 -390.32096 -1.1146864 -4.1334894 -2.2475389 3.0369692 -390.32096 0 2168100 -390.32096 -390.32096 0.27056097 0.33303173 -0.10730961 0.58596078 -390.32096 0 2168200 -390.32096 -390.32096 0.0022057222 0.01300789 -0.10631053 0.099919803 -390.32096 0 2168300 -390.32096 -390.32096 0.0085803004 0.009482675 0.005771879 0.010486347 -390.32096 0 2168313 -390.32096 -390.32096 -0.0099952463 0.0037359642 -0.014651531 -0.019070172 -390.32096 0 Loop time of 0.72936 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.318159265 -390.320958842 -390.320958842 Force two-norm initial, final = 0.502065 3.92153e-05 Force max component initial, final = 0.465982 2.30157e-05 Final line search alpha, max atom move = 1 2.30157e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53667 | 0.53667 | 0.53667 | 0.0 | 73.58 Neigh | 0.090501 | 0.090501 | 0.090501 | 0.0 | 12.41 Comm | 0.028046 | 0.028046 | 0.028046 | 0.0 | 3.85 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.13 Other | | 0.07305 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 241 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2168313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168313 -390.30092 -390.30092 161.6919 49.049875 71.959677 364.06613 -390.30092 0 2168400 -390.30309 -390.30309 7.5117225 7.0236148 7.0591086 8.4524441 -390.30309 0 2168500 -390.30317 -390.30317 5.5415092 -12.10414 11.00261 17.726057 -390.30317 0 2168600 -390.3032 -390.3032 9.160323 12.992567 9.675629 4.8127734 -390.3032 0 2168700 -390.3032 -390.3032 -0.15866267 -0.31778747 -0.12730114 -0.030899399 -390.3032 0 2168800 -390.3032 -390.3032 4.7200591 6.334247 4.581747 3.2441832 -390.3032 0 2168900 -390.3032 -390.3032 -0.36138591 -0.42783875 -0.36821339 -0.2881056 -390.3032 0 2169000 -390.3032 -390.3032 -0.018532818 -0.0053016701 -0.038441663 -0.011855122 -390.3032 0 2169100 -390.3032 -390.3032 0.017302234 -0.02411279 0.034134367 0.041885126 -390.3032 0 2169200 -390.3032 -390.3032 -0.034067569 0.0027615719 -0.09683692 -0.00812736 -390.3032 0 2169209 -390.3032 -390.3032 0.021306684 0.019701689 0.042268668 0.0019496944 -390.3032 0 Loop time of 0.712676 on 1 procs for 896 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.300924577 -390.303202029 -390.303202029 Force two-norm initial, final = 0.477258 5.92436e-05 Force max component initial, final = 0.439546 5.1046e-05 Final line search alpha, max atom move = 1 5.1046e-05 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53141 | 0.53141 | 0.53141 | 0.0 | 74.57 Neigh | 0.082192 | 0.082192 | 0.082192 | 0.0 | 11.53 Comm | 0.026941 | 0.026941 | 0.026941 | 0.0 | 3.78 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.13 Other | | 0.07099 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 216 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2169209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169209 -390.28633 -390.28633 157.80119 66.953546 84.854481 321.59555 -390.28633 0 2169300 -390.28798 -390.28798 18.366523 28.700759 17.5417 8.8571108 -390.28798 0 2169400 -390.28805 -390.28805 1.2329125 0.97545946 1.3851612 1.3381168 -390.28805 0 2169500 -390.28805 -390.28805 -1.1930336 -2.4052032 -0.95987369 -0.21402379 -390.28805 0 2169600 -390.28805 -390.28805 -0.27641793 -0.31726913 -0.2821743 -0.22981037 -390.28805 0 2169700 -390.28805 -390.28805 -0.69448474 -1.1259978 -0.63001274 -0.32744373 -390.28805 0 2169800 -390.28805 -390.28805 0.35850533 -0.42755227 0.99332815 0.50974009 -390.28805 0 2169900 -390.28805 -390.28805 0.018152134 0.00052673127 0.087681053 -0.033751381 -390.28805 0 2170000 -390.28805 -390.28805 0.33945389 0.49687195 0.29471911 0.22677062 -390.28805 0 2170100 -390.28805 -390.28805 -0.047368067 -0.013830162 0.0067526614 -0.1350267 -390.28805 0 2170200 -390.28805 -390.28805 -0.031452423 -0.015510341 -0.031707101 -0.047139828 -390.28805 0 2170300 -390.28805 -390.28805 -0.0052007148 0.011861963 -0.0013966335 -0.026067474 -390.28805 0 2170400 -390.28805 -390.28805 0.0013495251 0.0034305687 0.0020082907 -0.001390284 -390.28805 0 2170500 -390.28805 -390.28805 -0.00010546606 -8.6276744e-05 -8.8906816e-05 -0.00014121462 -390.28805 0 2170561 -390.28805 -390.28805 3.728189e-06 3.7986966e-05 6.4240765e-05 -9.1043164e-05 -390.28805 0 Loop time of 0.962009 on 1 procs for 1352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286330111 -390.288052229 -390.288052229 Force two-norm initial, final = 0.430831 1.45032e-07 Force max component initial, final = 0.388378 1.09951e-07 Final line search alpha, max atom move = 1 1.09951e-07 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75676 | 0.75676 | 0.75676 | 0.0 | 78.66 Neigh | 0.070722 | 0.070722 | 0.070722 | 0.0 | 7.35 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 3.61 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.13 Other | | 0.09831 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 194 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2170561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170561 -390.27498 -390.27498 154.53975 90.922053 96.900304 275.79688 -390.27498 0 2170600 -390.2761 -390.2761 -90.521533 -143.42093 -37.568826 -90.574844 -390.2761 0 2170700 -390.27623 -390.27623 -11.005186 -11.933557 1.0611755 -22.143176 -390.27623 0 2170800 -390.27624 -390.27624 -2.3445927 -6.467991 -1.6748162 1.1090291 -390.27624 0 2170900 -390.27625 -390.27625 -2.9710978 -4.033897 -1.5109813 -3.368415 -390.27625 0 2171000 -390.27625 -390.27625 -0.13212969 0.16289395 -0.39223046 -0.16705255 -390.27625 0 2171100 -390.27625 -390.27625 -0.061842434 -0.074330377 -0.21173796 0.10054104 -390.27625 0 2171200 -390.27625 -390.27625 0.013072624 0.024841009 0.0020380506 0.012338813 -390.27625 0 2171300 -390.27625 -390.27625 -0.71516202 -0.97827332 -0.6652495 -0.50196322 -390.27625 0 2171400 -390.27625 -390.27625 -0.064047094 -0.030074755 -0.089189649 -0.072876876 -390.27625 0 2171500 -390.27625 -390.27625 0.0083832441 0.012701275 0.013747978 -0.0012995208 -390.27625 0 2171600 -390.27625 -390.27625 0.010994918 0.01435223 0.013287577 0.0053449463 -390.27625 0 2171663 -390.27625 -390.27625 0.00013255618 0.0001552201 -3.9637015e-05 0.00028208545 -390.27625 0 Loop time of 0.854753 on 1 procs for 1102 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27497676 -390.276252822 -390.276252822 Force two-norm initial, final = 0.386794 4.90249e-07 Force max component initial, final = 0.333169 3.40779e-07 Final line search alpha, max atom move = 1 3.40779e-07 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6509 | 0.6509 | 0.6509 | 0.0 | 76.15 Neigh | 0.083596 | 0.083596 | 0.083596 | 0.0 | 9.78 Comm | 0.032039 | 0.032039 | 0.032039 | 0.0 | 3.75 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.13 Other | | 0.08688 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14418 ave 14418 max 14418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14418 Ave neighs/atom = 124.293 Neighbor list builds = 226 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2171663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171663 -390.2675 -390.2675 156.29792 126.1274 104.2871 238.47926 -390.2675 0 2171700 -390.26834 -390.26834 34.6972 48.318538 24.88727 30.885791 -390.26834 0 2171800 -390.2684 -390.2684 3.693527 14.084655 3.3797973 -6.3838713 -390.2684 0 2171900 -390.26842 -390.26842 -1.3064359 -1.4074034 -1.3115556 -1.2003486 -390.26842 0 2172000 -390.26842 -390.26842 0.14066356 0.18411428 0.059288609 0.17858779 -390.26842 0 2172100 -390.26842 -390.26842 -0.11539009 -0.11530167 -0.0036669252 -0.22720169 -390.26842 0 2172200 -390.26842 -390.26842 0.094050558 0.0829593 0.15436757 0.044824807 -390.26842 0 2172300 -390.26842 -390.26842 -0.012596296 0.083746067 -0.023178261 -0.098356694 -390.26842 0 2172400 -390.26842 -390.26842 -0.0029828682 -0.010136501 0.0067972593 -0.0056093625 -390.26842 0 2172500 -390.26842 -390.26842 -0.007908364 -0.0064286482 -0.012140748 -0.0051556955 -390.26842 0 2172600 -390.26842 -390.26842 9.8153565e-06 -1.3209082e-05 3.6854331e-05 5.8008202e-06 -390.26842 0 2172700 -390.26842 -390.26842 -2.1379593e-05 -7.4430375e-05 1.1528835e-05 -1.2372387e-06 -390.26842 0 2172800 -390.26842 -390.26842 -6.7307346e-09 -1.9830562e-08 1.2977034e-07 -1.3013198e-07 -390.26842 0 2172900 -390.26842 -390.26842 -1.5271571e-08 -3.8158378e-08 -2.0631141e-08 1.2974804e-08 -390.26842 0 2172935 -390.26842 -390.26842 -4.0730363e-09 -7.5526046e-09 2.2098765e-09 -6.8763809e-09 -390.26842 0 Loop time of 0.951139 on 1 procs for 1272 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267502831 -390.26842013 -390.26842013 Force two-norm initial, final = 0.362222 1.31747e-11 Force max component initial, final = 0.288162 9.12765e-12 Final line search alpha, max atom move = 1 9.12765e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75374 | 0.75374 | 0.75374 | 0.0 | 79.25 Neigh | 0.062237 | 0.062237 | 0.062237 | 0.0 | 6.54 Comm | 0.033797 | 0.033797 | 0.033797 | 0.0 | 3.55 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.03 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.14 Other | | 0.09973 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2172935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2172935 -390.26386 -390.26386 135.47167 157.06688 56.088378 193.25976 -390.26386 0 2173000 -390.26439 -390.26439 -25.260974 -45.774345 -21.416987 -8.5915896 -390.26439 0 2173100 -390.26441 -390.26441 1.0370278 -3.343905 3.016796 3.4381923 -390.26441 0 2173200 -390.26441 -390.26441 2.4077734 3.488324 2.7703759 0.96462026 -390.26441 0 2173300 -390.26441 -390.26441 -1.3952552 -2.6991775 -1.3077852 -0.17880279 -390.26441 0 2173400 -390.26441 -390.26441 0.032435521 -0.70494527 0.34076785 0.46148398 -390.26441 0 2173500 -390.26441 -390.26441 0.02471517 0.0047100328 -0.021941246 0.091376723 -390.26441 0 2173600 -390.26441 -390.26441 -0.00038393548 0.00047699814 -0.006572017 0.0049432125 -390.26441 0 2173700 -390.26441 -390.26441 0.00085965944 0.00093767182 0.00098209205 0.00065921446 -390.26441 0 2173800 -390.26441 -390.26441 0.00024110598 0.0003112035 4.6881863e-06 0.00040742625 -390.26441 0 2173900 -390.26441 -390.26441 4.6837025e-05 3.8547348e-05 8.7237887e-05 1.4725842e-05 -390.26441 0 2174000 -390.26441 -390.26441 1.6862275e-06 6.4593816e-05 1.2562482e-05 -7.2097615e-05 -390.26441 0 2174100 -390.26441 -390.26441 -2.1080808e-08 -1.5752206e-08 -4.09011e-08 -6.5891183e-09 -390.26441 0 2174200 -390.26441 -390.26441 7.140913e-09 2.3582459e-08 5.352662e-10 -2.6949864e-09 -390.26441 0 2174204 -390.26441 -390.26441 -1.0211353e-08 1.4727791e-08 -8.5137691e-09 -3.6848081e-08 -390.26441 0 Loop time of 0.904867 on 1 procs for 1269 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263855666 -390.264412307 -390.264412307 Force two-norm initial, final = 0.317296 4.94002e-11 Force max component initial, final = 0.233571 4.4537e-11 Final line search alpha, max atom move = 1 4.4537e-11 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73756 | 0.73756 | 0.73756 | 0.0 | 81.51 Neigh | 0.037456 | 0.037456 | 0.037456 | 0.0 | 4.14 Comm | 0.031419 | 0.031419 | 0.031419 | 0.0 | 3.47 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.03 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.15 Other | | 0.09681 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2174204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174204 -390.26442 -390.26442 111.11868 171.45439 35.020871 126.88079 -390.26442 0 2174300 -390.2647 -390.2647 3.9139424 1.3778791 6.8761814 3.4877669 -390.2647 0 2174400 -390.26471 -390.26471 1.8316909 4.999132 -0.14704534 0.64298592 -390.26471 0 2174500 -390.26471 -390.26471 -1.7113357 -2.1799032 -2.4544091 -0.49969485 -390.26471 0 2174600 -390.26471 -390.26471 0.024223536 0.016048914 0.028164778 0.028456915 -390.26471 0 2174700 -390.26471 -390.26471 -0.079777909 -0.016338794 -0.22971756 0.0067226245 -390.26471 0 2174800 -390.26471 -390.26471 -0.032395507 0.0076171979 -0.070759188 -0.03404453 -390.26471 0 2174855 -390.26471 -390.26471 0.0076014013 0.017266382 0.0019702844 0.0035675374 -390.26471 0 Loop time of 0.475673 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264420243 -390.264707987 -390.264707987 Force two-norm initial, final = 0.265864 2.34686e-05 Force max component initial, final = 0.207261 2.08728e-05 Final line search alpha, max atom move = 1 2.08728e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37966 | 0.37966 | 0.37966 | 0.0 | 79.82 Neigh | 0.027113 | 0.027113 | 0.027113 | 0.0 | 5.70 Comm | 0.01718 | 0.01718 | 0.01718 | 0.0 | 3.61 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.14 Other | | 0.05092 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14381 ave 14381 max 14381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14381 Ave neighs/atom = 123.974 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2174855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174855 -390.26546 -390.26546 7.933411 8.4113278 -8.0019182 23.390823 -390.26546 0 2174900 -390.26546 -390.26546 -0.4415472 0.10858922 -0.52176205 -0.91146879 -390.26546 0 2175000 -390.26546 -390.26546 0.07065461 -0.65214394 1.0170831 -0.1529753 -390.26546 0 2175100 -390.26546 -390.26546 0.012301047 0.013342585 0.0072626099 0.016297946 -390.26546 0 2175200 -390.26546 -390.26546 -0.0059205027 -0.0063551394 -0.0059807153 -0.0054256534 -390.26546 0 2175300 -390.26546 -390.26546 -0.0048137438 0.00020902304 -0.01063794 -0.0040123147 -390.26546 0 2175400 -390.26546 -390.26546 0.0021613626 -2.0782928e-05 0.0044039268 0.002100944 -390.26546 0 2175500 -390.26546 -390.26546 -7.8736276e-05 0.00017163501 -0.00034506813 -6.2775704e-05 -390.26546 0 2175600 -390.26546 -390.26546 -0.00022070347 -0.00016308652 -0.00024825324 -0.00025077066 -390.26546 0 2175700 -390.26546 -390.26546 -1.0542765e-08 -6.8676055e-09 2.528498e-08 -5.0045671e-08 -390.26546 0 2175731 -390.26546 -390.26546 -1.5611102e-09 -5.9205505e-09 3.5157992e-09 -2.2785793e-09 -390.26546 0 Loop time of 0.633041 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265455461 -390.265464677 -390.265464677 Force two-norm initial, final = 0.033095 2.71455e-11 Force max component initial, final = 0.0282803 7.15816e-12 Final line search alpha, max atom move = 1 7.15816e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53291 | 0.53291 | 0.53291 | 0.0 | 84.18 Neigh | 0.0039582 | 0.0039582 | 0.0039582 | 0.0 | 0.63 Comm | 0.02204 | 0.02204 | 0.02204 | 0.0 | 3.48 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.15 Other | | 0.073 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14377 ave 14377 max 14377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14377 Ave neighs/atom = 123.94 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2175731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175731 -390.26472 -390.26472 -6.7030786 8.5339275 -8.6774705 -19.965693 -390.26472 0 2175800 -390.26473 -390.26473 -0.42619491 -0.37007648 -0.34355368 -0.56495458 -390.26473 0 2175900 -390.26473 -390.26473 0.055890247 0.039448021 0.04199697 0.08622575 -390.26473 0 2176000 -390.26473 -390.26473 -0.018583476 -0.011673847 -0.040276709 -0.0037998718 -390.26473 0 2176100 -390.26473 -390.26473 0.0020847475 0.0051409967 0.0046256118 -0.0035123659 -390.26473 0 2176200 -390.26473 -390.26473 0.00092589283 0.00098060188 0.0027317606 -0.00093468397 -390.26473 0 2176300 -390.26473 -390.26473 0.0013751662 0.0055160713 -0.00010785517 -0.0012827174 -390.26473 0 2176400 -390.26473 -390.26473 8.4410112e-05 3.4070947e-05 0.00015177248 6.7386914e-05 -390.26473 0 2176500 -390.26473 -390.26473 -1.2886186e-06 7.1857513e-05 -3.316758e-05 -4.2555789e-05 -390.26473 0 2176600 -390.26473 -390.26473 0.0001066516 0.00012069148 9.6663113e-05 0.00010260021 -390.26473 0 2176700 -390.26473 -390.26473 6.8958125e-08 1.1447212e-06 -1.5925929e-06 6.5474603e-07 -390.26473 0 2176800 -390.26473 -390.26473 2.6385199e-09 -9.2510188e-09 2.4290498e-08 -7.1239192e-09 -390.26473 0 2176878 -390.26473 -390.26473 7.0491086e-08 8.2998033e-08 6.9144287e-08 5.9330938e-08 -390.26473 0 Loop time of 0.792317 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264718505 -390.264727173 -390.264727173 Force two-norm initial, final = 0.029647 1.50967e-10 Force max component initial, final = 0.0241394 1.00345e-10 Final line search alpha, max atom move = 1 1.00345e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6685 | 0.6685 | 0.6685 | 0.0 | 84.37 Neigh | 0.0046227 | 0.0046227 | 0.0046227 | 0.0 | 0.58 Comm | 0.026955 | 0.026955 | 0.026955 | 0.0 | 3.40 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.15 Other | | 0.09084 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2176878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2176878 -390.26419 -390.26419 -104.85989 -144.28135 -49.26168 -121.03664 -390.26419 0 2176900 -390.26441 -390.26441 -15.84824 5.3319947 -30.515026 -22.361688 -390.26441 0 2177000 -390.26444 -390.26444 -15.919991 -20.367574 -10.82091 -16.571489 -390.26444 0 2177100 -390.26444 -390.26444 0.62131089 0.82097406 0.53049229 0.51246632 -390.26444 0 2177200 -390.26444 -390.26444 -0.066796523 -0.068664325 0.12824204 -0.25996728 -390.26444 0 2177300 -390.26444 -390.26444 0.068464042 0.093986835 -0.0085880494 0.11999334 -390.26444 0 2177400 -390.26444 -390.26444 0.0056049307 0.0025901538 0.062460095 -0.048235457 -390.26444 0 2177500 -390.26444 -390.26444 -0.22242745 -0.52436477 -0.18316488 0.04024729 -390.26444 0 2177600 -390.26444 -390.26444 0.002066608 0.022885126 0.016870174 -0.033555476 -390.26444 0 2177700 -390.26444 -390.26444 0.0023243688 0.0027221965 0.0021939587 0.0020569511 -390.26444 0 2177800 -390.26444 -390.26444 0.0024415531 0.002237468 0.0030761968 0.0020109945 -390.26444 0 2177900 -390.26444 -390.26444 -0.0019272229 -0.0022375042 -0.0016423179 -0.0019018467 -390.26444 0 2178000 -390.26444 -390.26444 0.0001547235 0.0021783729 -0.00081594425 -0.00089825814 -390.26444 0 2178100 -390.26444 -390.26444 1.8183859e-05 6.8240997e-06 -6.2738226e-06 5.40013e-05 -390.26444 0 2178158 -390.26444 -390.26444 5.1252411e-08 1.5325047e-06 -9.3321022e-07 -4.4553726e-07 -390.26444 0 Loop time of 0.936646 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264194537 -390.264440182 -390.264440182 Force two-norm initial, final = 0.239812 3.65493e-09 Force max component initial, final = 0.174441 1.85277e-09 Final line search alpha, max atom move = 1 1.85277e-09 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78267 | 0.78267 | 0.78267 | 0.0 | 83.56 Neigh | 0.013552 | 0.013552 | 0.013552 | 0.0 | 1.45 Comm | 0.031984 | 0.031984 | 0.031984 | 0.0 | 3.41 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.03 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.15 Other | | 0.1068 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2178158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178158 -390.26799 -390.26799 -120.88662 -135.3565 -66.962615 -160.34076 -390.26799 0 2178200 -390.26849 -390.26849 -43.111515 -62.417205 -38.386858 -28.530481 -390.26849 0 2178300 -390.26854 -390.26854 3.6631871 -17.933324 12.000411 16.922474 -390.26854 0 2178400 -390.26854 -390.26854 8.8347045 8.1077675 9.0912999 9.3050461 -390.26854 0 2178500 -390.26855 -390.26855 -0.66150256 -0.40074942 -1.1760702 -0.40768806 -390.26855 0 2178600 -390.26855 -390.26855 1.3313002 -0.8719049 -0.5987591 5.4645647 -390.26855 0 2178700 -390.26855 -390.26855 -0.071257557 -0.070766437 -0.10517685 -0.037829384 -390.26855 0 2178800 -390.26855 -390.26855 -0.065147654 0.47178725 -0.43119175 -0.23603846 -390.26855 0 2178900 -390.26855 -390.26855 0.017080304 0.028998041 0.0022880249 0.019954847 -390.26855 0 2179000 -390.26855 -390.26855 0.00097172981 -0.017554382 0.010093327 0.010376244 -390.26855 0 2179100 -390.26855 -390.26855 -0.01040068 -0.016493252 -0.014158078 -0.00055070859 -390.26855 0 2179200 -390.26855 -390.26855 -0.0030045164 -0.0068190247 -0.0010083789 -0.0011861455 -390.26855 0 2179297 -390.26855 -390.26855 -4.5874633e-05 -0.00069186973 3.9954945e-05 0.00051429089 -390.26855 0 Loop time of 0.83932 on 1 procs for 1139 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267988815 -390.26855373 -390.26855373 Force two-norm initial, final = 0.274324 1.08522e-06 Force max component initial, final = 0.193827 8.36251e-07 Final line search alpha, max atom move = 1 8.36251e-07 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66667 | 0.66667 | 0.66667 | 0.0 | 79.43 Neigh | 0.051976 | 0.051976 | 0.051976 | 0.0 | 6.19 Comm | 0.03002 | 0.03002 | 0.03002 | 0.0 | 3.58 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.14 Other | | 0.08927 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14400 ave 14400 max 14400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14400 Ave neighs/atom = 124.138 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2179297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179297 -390.27585 -390.27585 -143.03382 -109.16584 -112.82199 -207.11364 -390.27585 0 2179300 -390.27593 -390.27593 -176.99204 -176.76205 -226.99798 -127.21609 -390.27593 0 2179400 -390.27664 -390.27664 1.8980945 -6.1243437 4.7389425 7.0796848 -390.27664 0 2179500 -390.27664 -390.27664 -0.48938126 4.7144492 -2.1759887 -4.0066043 -390.27664 0 2179600 -390.27666 -390.27666 0.17308558 -0.064095096 1.0815237 -0.4981719 -390.27666 0 2179700 -390.27666 -390.27666 -0.0026114843 -0.044648053 -0.00092118983 0.03773479 -390.27666 0 2179800 -390.27666 -390.27666 0.12215918 0.20226533 0.099181671 0.065030545 -390.27666 0 2179900 -390.27666 -390.27666 -0.0072995652 -0.0081103649 -0.013149187 -0.00063914426 -390.27666 0 2180000 -390.27666 -390.27666 0.016019611 0.011614235 0.028141754 0.0083028434 -390.27666 0 2180040 -390.27666 -390.27666 0.0056033064 0.012883877 0.0055528065 -0.0016267644 -390.27666 0 Loop time of 0.535821 on 1 procs for 743 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275853958 -390.276655402 -390.276655402 Force two-norm initial, final = 0.325524 3.33923e-05 Force max component initial, final = 0.250314 1.55683e-05 Final line search alpha, max atom move = 1 1.55683e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41613 | 0.41613 | 0.41613 | 0.0 | 77.66 Neigh | 0.044082 | 0.044082 | 0.044082 | 0.0 | 8.23 Comm | 0.019839 | 0.019839 | 0.019839 | 0.0 | 3.70 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.13 Other | | 0.05493 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2180040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180040 -390.28771 -390.28771 -145.41964 -74.175589 -117.55132 -244.53201 -390.28771 0 2180100 -390.28889 -390.28889 -0.64119365 -3.2672785 -0.90554015 2.2492377 -390.28889 0 2180200 -390.28892 -390.28892 3.1384672 7.8810296 1.5192535 0.015118649 -390.28892 0 2180300 -390.28894 -390.28894 -3.8842807 -4.5246938 -4.0518394 -3.0763089 -390.28894 0 2180400 -390.28894 -390.28894 1.0869179 1.2490229 1.3224639 0.68926702 -390.28894 0 2180500 -390.28894 -390.28894 0.03162447 0.060480268 0.022235459 0.012157682 -390.28894 0 2180600 -390.28894 -390.28894 0.022287595 0.068898931 0.044793935 -0.046830081 -390.28894 0 2180700 -390.28894 -390.28894 -0.44671636 -0.28164802 -0.49467367 -0.56382739 -390.28894 0 2180800 -390.28894 -390.28894 0.035694962 0.047433357 -0.032075968 0.091727496 -390.28894 0 2180900 -390.28894 -390.28894 -0.050350886 -0.023903419 -0.044366938 -0.0827823 -390.28894 0 2181000 -390.28894 -390.28894 0.0055597219 0.015322969 -0.00044222875 0.0017984251 -390.28894 0 2181100 -390.28894 -390.28894 0.0024057387 0.0032548609 0.0014220076 0.0025403475 -390.28894 0 2181200 -390.28894 -390.28894 1.3058095e-06 1.1801413e-05 -1.5831657e-06 -6.3008186e-06 -390.28894 0 2181300 -390.28894 -390.28894 9.8473805e-07 9.8326823e-07 1.031918e-06 9.3902795e-07 -390.28894 0 2181400 -390.28894 -390.28894 -1.3720128e-08 -2.898512e-08 -7.4787743e-08 6.261248e-08 -390.28894 0 2181412 -390.28894 -390.28894 8.4205012e-09 1.4519704e-08 6.2726366e-09 4.4691637e-09 -390.28894 0 Loop time of 1.01076 on 1 procs for 1372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.287706128 -390.288939399 -390.288939399 Force two-norm initial, final = 0.355724 2.28014e-11 Force max component initial, final = 0.295476 1.75399e-11 Final line search alpha, max atom move = 1 1.75399e-11 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81363 | 0.81363 | 0.81363 | 0.0 | 80.50 Neigh | 0.050265 | 0.050265 | 0.050265 | 0.0 | 4.97 Comm | 0.035879 | 0.035879 | 0.035879 | 0.0 | 3.55 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.03 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.14 Other | | 0.1093 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2181412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181412 -390.30317 -390.30317 -138.25476 -44.95563 -101.48973 -268.31891 -390.30317 0 2181500 -390.30473 -390.30473 -5.149237 -20.295766 8.4848718 -3.636817 -390.30473 0 2181600 -390.30482 -390.30482 -7.7091595 12.074761 -27.577286 -7.6249536 -390.30482 0 2181700 -390.30483 -390.30483 0.7640273 0.033048191 1.5025573 0.75647641 -390.30483 0 2181800 -390.30483 -390.30483 -0.66679458 -1.6035908 0.0044035415 -0.40119644 -390.30483 0 2181900 -390.30483 -390.30483 0.48133981 0.27599423 0.76634458 0.40168062 -390.30483 0 2182000 -390.30483 -390.30483 0.023586122 0.04256485 0.009741181 0.018452334 -390.30483 0 2182100 -390.30483 -390.30483 0.029098646 0.10310467 -0.0096323574 -0.0061763771 -390.30483 0 2182200 -390.30483 -390.30483 0.014936375 0.0061355579 -0.020217491 0.05889106 -390.30483 0 2182300 -390.30483 -390.30483 -0.025978206 0.0012196176 -0.020839265 -0.05831497 -390.30483 0 2182400 -390.30483 -390.30483 0.0024425397 -0.0047710003 0.0066845194 0.0054141 -390.30483 0 2182500 -390.30483 -390.30483 -0.00026672406 0.0013169212 -0.0027810349 0.00066394156 -390.30483 0 2182528 -390.30483 -390.30483 -1.0606235e-05 0.001559633 -0.0018964651 0.00030501348 -390.30483 0 Loop time of 0.809194 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303165797 -390.304828357 -390.304828357 Force two-norm initial, final = 0.370538 3.77727e-06 Force max component initial, final = 0.324137 2.29043e-06 Final line search alpha, max atom move = 1 2.29043e-06 Iterations, force evaluations = 1116 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67475 | 0.67475 | 0.67475 | 0.0 | 83.39 Neigh | 0.014077 | 0.014077 | 0.014077 | 0.0 | 1.74 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 3.39 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.15 Other | | 0.0915 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2182528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182528 -390.32167 -390.32167 -134.56046 -25.228976 -91.636823 -286.81559 -390.32167 0 2182600 -390.32352 -390.32352 -3.1891882 -16.348424 11.442545 -4.6616855 -390.32352 0 2182700 -390.32359 -390.32359 -5.2928923 -3.6760805 -8.6083572 -3.5942391 -390.32359 0 2182800 -390.32362 -390.32362 0.67357874 -1.2245142 3.3556436 -0.11039316 -390.32362 0 2182900 -390.32363 -390.32363 -0.10404824 -2.6065276 3.3477715 -1.0533886 -390.32363 0 2183000 -390.32363 -390.32363 1.4189776 1.2152039 2.0347766 1.0069522 -390.32363 0 2183100 -390.32363 -390.32363 2.0692773 -2.3627303 8.5837375 -0.013175187 -390.32363 0 2183200 -390.32363 -390.32363 -0.06331752 -0.093570956 -0.034908326 -0.061473279 -390.32363 0 2183300 -390.32363 -390.32363 0.12829528 -0.2794902 0.1798596 0.48451643 -390.32363 0 2183400 -390.32363 -390.32363 0.18645546 0.37592433 0.27401728 -0.090575227 -390.32363 0 2183480 -390.32363 -390.32363 -0.011270673 -0.013778572 -0.013473594 -0.0065598537 -390.32363 0 Loop time of 0.699995 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321671704 -390.32362903 -390.32362903 Force two-norm initial, final = 0.387976 2.88764e-05 Force max component initial, final = 0.346381 1.66343e-05 Final line search alpha, max atom move = 1 1.66343e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5822 | 0.5822 | 0.5822 | 0.0 | 83.17 Neigh | 0.012618 | 0.012618 | 0.012618 | 0.0 | 1.80 Comm | 0.024064 | 0.024064 | 0.024064 | 0.0 | 3.44 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.17 Other | | 0.07976 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14440 ave 14440 max 14440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14440 Ave neighs/atom = 124.483 Neighbor list builds = 34 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2183480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183480 -390.34244 -390.34244 -143.6023 -16.328667 -79.432378 -335.04585 -390.34244 0 2183500 -390.34433 -390.34433 -102.51771 -77.179782 -277.51639 47.143041 -390.34433 0 2183600 -390.34469 -390.34469 -20.660177 -1.3867797 -55.025223 -5.5685285 -390.34469 0 2183700 -390.34473 -390.34473 2.038767 0.2053178 4.9824744 0.92850883 -390.34473 0 2183800 -390.34476 -390.34476 -7.2780172 -6.3633776 -10.347955 -5.1227188 -390.34476 0 2183900 -390.34476 -390.34476 0.2073315 1.3948156 -1.8842975 1.1114764 -390.34476 0 2184000 -390.34476 -390.34476 -0.51232737 -1.9634164 1.9866795 -1.5602452 -390.34476 0 2184100 -390.34476 -390.34476 -0.087317023 -0.11771442 -0.10377356 -0.040463087 -390.34476 0 2184200 -390.34476 -390.34476 0.58834578 0.66158163 0.49321312 0.6102426 -390.34476 0 2184300 -390.34476 -390.34476 0.054059861 0.11795345 0.10151144 -0.057285301 -390.34476 0 2184375 -390.34476 -390.34476 0.032805829 0.0076242831 0.051317473 0.03947573 -390.34476 0 Loop time of 0.638131 on 1 procs for 895 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342437177 -390.344763837 -390.344763837 Force two-norm initial, final = 0.439604 8.21979e-05 Force max component initial, final = 0.404519 6.19437e-05 Final line search alpha, max atom move = 1 6.19437e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51627 | 0.51627 | 0.51627 | 0.0 | 80.90 Neigh | 0.030578 | 0.030578 | 0.030578 | 0.0 | 4.79 Comm | 0.022131 | 0.022131 | 0.022131 | 0.0 | 3.47 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.15 Other | | 0.06799 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2184375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184375 -390.3649 -390.3649 -269.12801 -82.698339 -70.091108 -654.59457 -390.3649 0 2184400 -390.36975 -390.36975 -29.165103 18.735458 -63.440832 -42.789934 -390.36975 0 2184500 -390.37057 -390.37057 40.1406 54.903138 14.787424 50.731238 -390.37057 0 2184600 -390.37069 -390.37069 -10.221592 -0.7497585 -29.076041 -0.83897582 -390.37069 0 2184700 -390.3707 -390.3707 1.0427769 0.20176108 2.7352855 0.191284 -390.3707 0 2184800 -390.3707 -390.3707 -1.4929666 -1.3847828 -1.7534263 -1.3406907 -390.3707 0 2184900 -390.3707 -390.3707 0.10638929 0.13333118 -0.50119546 0.68703214 -390.3707 0 2185000 -390.3707 -390.3707 -0.039315431 -0.45987831 -0.012070597 0.35400261 -390.3707 0 2185100 -390.3707 -390.3707 1.1581999 1.4926067 1.347169 0.63482411 -390.3707 0 2185157 -390.3707 -390.3707 0.0098552525 -0.001359312 0.031909818 -0.00098474885 -390.3707 0 Loop time of 0.597611 on 1 procs for 782 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36490292 -390.370702488 -390.370702488 Force two-norm initial, final = 0.820739 6.34886e-05 Force max component initial, final = 0.790115 3.84907e-05 Final line search alpha, max atom move = 1 3.84907e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45363 | 0.45363 | 0.45363 | 0.0 | 75.91 Neigh | 0.058119 | 0.058119 | 0.058119 | 0.0 | 9.73 Comm | 0.022661 | 0.022661 | 0.022661 | 0.0 | 3.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.14 Other | | 0.0622 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2185157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185157 -390.39903 -390.39903 -352.73809 -197.35716 -117.56821 -743.2889 -390.39903 0 2185200 -390.40608 -390.40608 34.638898 38.668801 29.945238 35.302655 -390.40608 0 2185300 -390.4066 -390.4066 6.8440443 7.1819536 6.6881878 6.6619915 -390.4066 0 2185400 -390.40668 -390.40668 3.9211707 3.1518106 7.86637 0.74533139 -390.40668 0 2185500 -390.40668 -390.40668 -0.75898738 0.29825101 -1.4442668 -1.1309463 -390.40668 0 2185600 -390.40668 -390.40668 0.22424785 -0.066186707 0.26624082 0.47268943 -390.40668 0 2185700 -390.40669 -390.40669 -0.18919415 -0.1981612 -0.14774794 -0.2216733 -390.40669 0 2185800 -390.40669 -390.40669 0.05720555 0.060435664 0.052919517 0.05826147 -390.40669 0 2185900 -390.40669 -390.40669 -0.028781702 -0.074296051 -0.10466903 0.092619979 -390.40669 0 2186000 -390.40669 -390.40669 0.036573614 0.049036462 -0.043940183 0.10462456 -390.40669 0 2186022 -390.40669 -390.40669 0.0040221389 0.0028992324 0.0047574078 0.0044097764 -390.40669 0 Loop time of 0.643582 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399025709 -390.40668546 -390.40668546 Force two-norm initial, final = 0.962143 1.26463e-05 Force max component initial, final = 0.896654 5.73494e-06 Final line search alpha, max atom move = 1 5.73494e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49695 | 0.49695 | 0.49695 | 0.0 | 77.22 Neigh | 0.054689 | 0.054689 | 0.054689 | 0.0 | 8.50 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 3.73 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.15 Other | | 0.06684 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2186022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186022 -390.44642 -390.44642 -398.80793 -243.43537 -151.12058 -801.86783 -390.44642 0 2186100 -390.45486 -390.45486 12.836999 11.284541 13.099476 14.12698 -390.45486 0 2186200 -390.45505 -390.45505 5.78231 1.8749632 14.382905 1.0890619 -390.45505 0 2186300 -390.45506 -390.45506 -2.4057067 -0.62915788 -6.2944627 -0.29349946 -390.45506 0 2186400 -390.45506 -390.45506 -0.26823695 -0.2469353 -0.24205184 -0.31572371 -390.45506 0 2186500 -390.45506 -390.45506 1.1290257 -0.45760705 1.6353023 2.2093817 -390.45506 0 2186600 -390.45506 -390.45506 -0.82030075 -1.344052 -0.3891587 -0.72769157 -390.45506 0 2186700 -390.45506 -390.45506 0.1750193 0.11061058 0.20287311 0.21157422 -390.45506 0 2186800 -390.45506 -390.45506 0.044236048 0.023261956 0.085572591 0.023873597 -390.45506 0 2186900 -390.45506 -390.45506 -0.013029901 -0.015316772 -0.0089811474 -0.014791784 -390.45506 0 2187000 -390.45506 -390.45506 -0.014313274 -0.0088137404 -0.013035903 -0.021090179 -390.45506 0 2187100 -390.45506 -390.45506 0.00020220794 -0.0018385 0.002141518 0.00030360579 -390.45506 0 2187174 -390.45506 -390.45506 0.00068739802 0.00070939371 0.00071949683 0.00063330353 -390.45506 0 Loop time of 0.838609 on 1 procs for 1152 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446417137 -390.455058767 -390.455058767 Force two-norm initial, final = 1.05362 1.44278e-06 Force max component initial, final = 0.966717 8.66791e-07 Final line search alpha, max atom move = 1 8.66791e-07 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66243 | 0.66243 | 0.66243 | 0.0 | 78.99 Neigh | 0.055121 | 0.055121 | 0.055121 | 0.0 | 6.57 Comm | 0.030368 | 0.030368 | 0.030368 | 0.0 | 3.62 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.14 Other | | 0.08931 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2187174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187174 -390.50291 -390.50291 -349.55683 -187.37263 -107.34955 -753.94832 -390.50291 0 2187200 -390.51022 -390.51022 -34.384364 7.1301915 -107.59617 -2.6871128 -390.51022 0 2187300 -390.51091 -390.51091 3.3747847 2.9636104 10.135921 -2.9751774 -390.51091 0 2187400 -390.51096 -390.51096 -10.272199 -7.5934572 -12.807814 -10.415325 -390.51096 0 2187500 -390.51096 -390.51096 0.60371115 0.00036615185 1.3190668 0.49170048 -390.51096 0 2187600 -390.51096 -390.51096 -0.086486456 -0.10141333 0.02830139 -0.18634742 -390.51096 0 2187700 -390.51096 -390.51096 0.14039621 0.095799966 0.0042712783 0.3211174 -390.51096 0 2187721 -390.51096 -390.51096 0.0054557669 0.0053223864 0.0056217113 0.0054232031 -390.51096 0 Loop time of 0.427996 on 1 procs for 547 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502911829 -390.510964652 -390.510964652 Force two-norm initial, final = 0.973781 1.2756e-05 Force max component initial, final = 0.908358 6.76863e-06 Final line search alpha, max atom move = 1 6.76863e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32063 | 0.32063 | 0.32063 | 0.0 | 74.91 Neigh | 0.046412 | 0.046412 | 0.046412 | 0.0 | 10.84 Comm | 0.016453 | 0.016453 | 0.016453 | 0.0 | 3.84 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.14 Other | | 0.0438 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 137 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2187721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187721 -390.56075 -390.56075 -300.52329 -156.19179 -72.679694 -672.69838 -390.56075 0 2187800 -390.56696 -390.56696 14.828957 46.860822 -29.75499 27.38104 -390.56696 0 2187900 -390.56714 -390.56714 12.985551 7.6852015 21.234057 10.037394 -390.56714 0 2188000 -390.56714 -390.56714 -0.58825139 -0.99993646 -0.32566039 -0.43915733 -390.56714 0 2188100 -390.56714 -390.56714 0.43834029 0.45635901 0.53273095 0.3259309 -390.56714 0 2188200 -390.56715 -390.56715 0.057878169 0.027283675 0.14703714 -0.00068630899 -390.56715 0 2188300 -390.56715 -390.56715 0.1340265 0.069934884 0.17025434 0.16189027 -390.56715 0 2188400 -390.56715 -390.56715 0.38062739 0.44013564 0.32752311 0.37422343 -390.56715 0 2188500 -390.56715 -390.56715 0.018328444 0.025571772 0.013209429 0.016204131 -390.56715 0 2188600 -390.56715 -390.56715 0.012902741 0.0093589415 0.0084607142 0.020888566 -390.56715 0 2188700 -390.56715 -390.56715 0.0058710292 0.0058009691 0.0050755186 0.0067366 -390.56715 0 2188800 -390.56715 -390.56715 0.00018446233 0.00020366931 0.00022580621 0.00012391146 -390.56715 0 2188900 -390.56715 -390.56715 2.7445993e-08 8.592305e-07 -2.7670546e-07 -5.0018705e-07 -390.56715 0 2189000 -390.56715 -390.56715 2.5712886e-09 1.2943851e-08 5.1783113e-09 -1.0408296e-08 -390.56715 0 2189040 -390.56715 -390.56715 8.4203943e-10 4.4448507e-09 -1.2719869e-09 -6.4674555e-10 -390.56715 0 Loop time of 0.987531 on 1 procs for 1319 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.56074628 -390.567145471 -390.567145471 Force two-norm initial, final = 0.864141 6.00521e-12 Force max component initial, final = 0.810007 5.34873e-12 Final line search alpha, max atom move = 1 5.34873e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79492 | 0.79492 | 0.79492 | 0.0 | 80.50 Neigh | 0.04645 | 0.04645 | 0.04645 | 0.0 | 4.70 Comm | 0.035285 | 0.035285 | 0.035285 | 0.0 | 3.57 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.03 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.15 Other | | 0.1092 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2189040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189040 -390.61133 -390.61133 -243.91786 -145.53871 -40.083671 -546.1312 -390.61133 0 2189100 -390.61538 -390.61538 -59.934953 -75.796234 -72.620327 -31.388298 -390.61538 0 2189200 -390.61554 -390.61554 -4.0992329 -1.4494514 -8.044492 -2.8037554 -390.61554 0 2189300 -390.61554 -390.61554 -2.0095226 -3.1261695 -0.5458585 -2.3565397 -390.61554 0 2189400 -390.61554 -390.61554 -0.059649701 0.0067911788 -0.04035475 -0.14538553 -390.61554 0 2189500 -390.61554 -390.61554 -0.0036391683 -0.023226292 -0.026230941 0.038539728 -390.61554 0 2189600 -390.61554 -390.61554 0.095685461 0.10919116 0.084072765 0.093792457 -390.61554 0 2189700 -390.61554 -390.61554 0.0057272308 0.0052587953 0.0061054238 0.0058174735 -390.61554 0 2189800 -390.61554 -390.61554 -0.00089673964 -0.00037011553 -0.0013402624 -0.00097984095 -390.61554 0 2189900 -390.61554 -390.61554 -0.0001080462 -0.00014309729 -0.00019453008 1.3488787e-05 -390.61554 0 2190000 -390.61554 -390.61554 -3.019368e-05 -0.00017596867 -3.2280176e-05 0.00011766781 -390.61554 0 2190100 -390.61554 -390.61554 -6.7206889e-06 -9.1268994e-06 -3.3059036e-06 -7.7292637e-06 -390.61554 0 2190200 -390.61554 -390.61554 2.9937831e-09 -1.3513001e-08 2.6096224e-08 -3.6018736e-09 -390.61554 0 2190300 -390.61554 -390.61554 3.4534117e-08 2.5037568e-08 4.3473409e-08 3.5091374e-08 -390.61554 0 2190333 -390.61554 -390.61554 3.4024628e-09 1.9089629e-09 -4.5561514e-09 1.2854577e-08 -390.61554 0 Loop time of 0.913354 on 1 procs for 1293 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.611327019 -390.615541562 -390.615541562 Force two-norm initial, final = 0.705232 1.70364e-11 Force max component initial, final = 0.657314 1.54757e-11 Final line search alpha, max atom move = 1 1.54757e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72299 | 0.72299 | 0.72299 | 0.0 | 79.16 Neigh | 0.058872 | 0.058872 | 0.058872 | 0.0 | 6.45 Comm | 0.033034 | 0.033034 | 0.033034 | 0.0 | 3.62 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.03 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.15 Other | | 0.09684 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 168 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2190333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2190333 -390.6472 -390.6472 -161.72073 -125.0048 7.2393721 -367.39675 -390.6472 0 2190400 -390.64904 -390.64904 3.330385 1.0842899 5.938655 2.9682099 -390.64904 0 2190500 -390.6491 -390.6491 5.4039839 8.3868811 2.764212 5.0608587 -390.6491 0 2190600 -390.64911 -390.64911 18.368069 16.361195 22.241949 16.501063 -390.64911 0 2190700 -390.64911 -390.64911 3.7760956 4.4769522 3.8439248 3.0074097 -390.64911 0 2190800 -390.64911 -390.64911 -0.17623264 -0.17660936 -0.19077534 -0.16131323 -390.64911 0 2190900 -390.64911 -390.64911 0.083399065 0.080425263 0.089802439 0.079969494 -390.64911 0 2191000 -390.64911 -390.64911 -0.0039156156 -0.0041614534 -0.0030041898 -0.0045812036 -390.64911 0 2191100 -390.64911 -390.64911 4.4674501e-05 -0.0021772335 0.001321645 0.00098961196 -390.64911 0 2191200 -390.64911 -390.64911 0.00016369755 8.8856889e-05 0.00021948469 0.00018275108 -390.64911 0 2191300 -390.64911 -390.64911 -8.8840996e-08 5.2266796e-07 -8.3605456e-08 -7.0558549e-07 -390.64911 0 2191337 -390.64911 -390.64911 -1.5335651e-06 -3.3101876e-06 -7.5939987e-07 -5.3110779e-07 -390.64911 0 Loop time of 0.851097 on 1 procs for 1004 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.647196285 -390.649111049 -390.649111049 Force two-norm initial, final = 0.483252 4.23206e-09 Force max component initial, final = 0.442027 3.98165e-09 Final line search alpha, max atom move = 1 3.98165e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65933 | 0.65933 | 0.65933 | 0.0 | 77.47 Neigh | 0.063735 | 0.063735 | 0.063735 | 0.0 | 7.49 Comm | 0.032206 | 0.032206 | 0.032206 | 0.0 | 3.78 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.15 Other | | 0.09437 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2191337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191337 -390.66348 -390.66348 -70.875221 -103.02035 49.828852 -159.43417 -390.66348 0 2191400 -390.66379 -390.66379 -6.1911045 -8.3631534 -11.204708 0.99454833 -390.66379 0 2191500 -390.6638 -390.6638 0.26971933 0.075649492 0.017764745 0.71574375 -390.6638 0 2191600 -390.6638 -390.6638 -0.10979574 0.061961387 -0.38655275 -0.0047958631 -390.6638 0 2191700 -390.6638 -390.6638 0.088526772 0.045252199 0.22558963 -0.0052615115 -390.6638 0 2191800 -390.6638 -390.6638 0.00054764667 0.00043964301 0.00077354095 0.00042975605 -390.6638 0 2191900 -390.6638 -390.6638 -0.0021235125 -0.0034399114 -0.0012442138 -0.0016864123 -390.6638 0 2192000 -390.6638 -390.6638 -1.7908864e-06 -3.3232793e-05 5.648892e-05 -2.8628787e-05 -390.6638 0 2192100 -390.6638 -390.6638 -9.5570254e-07 -1.0469476e-06 -9.6876393e-07 -8.513961e-07 -390.6638 0 2192200 -390.6638 -390.6638 -1.1618248e-07 7.0028392e-08 -2.4036664e-07 -1.782092e-07 -390.6638 0 2192241 -390.6638 -390.6638 -4.2692037e-09 -9.2107511e-09 -4.2288308e-09 6.3197082e-10 -390.6638 0 Loop time of 0.636502 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.663482806 -390.663804791 -390.663804791 Force two-norm initial, final = 0.242212 1.46888e-11 Force max component initial, final = 0.191777 1.10795e-11 Final line search alpha, max atom move = 1 1.10795e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52112 | 0.52112 | 0.52112 | 0.0 | 81.87 Neigh | 0.020832 | 0.020832 | 0.020832 | 0.0 | 3.27 Comm | 0.022414 | 0.022414 | 0.022414 | 0.0 | 3.52 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.04 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.15 Other | | 0.07097 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14577 ave 14577 max 14577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14577 Ave neighs/atom = 125.664 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2192241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192241 -390.66034 -390.66034 19.350095 -69.042667 83.519562 43.57339 -390.66034 0 2192300 -390.66037 -390.66037 -4.6908601 -4.7398209 -4.3309782 -5.0017813 -390.66037 0 2192400 -390.66037 -390.66037 0.056887179 0.080626371 0.071654197 0.018380969 -390.66037 0 2192500 -390.66038 -390.66038 0.063963654 -0.026858326 0.11539666 0.10335262 -390.66038 0 2192600 -390.66038 -390.66038 -0.017634017 -0.038422041 0.045374347 -0.059854358 -390.66038 0 2192692 -390.66038 -390.66038 -0.011376925 0.0086996102 -0.028110471 -0.014719914 -390.66038 0 Loop time of 0.308177 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.660340222 -390.660375007 -390.660375007 Force two-norm initial, final = 0.141279 4.0909e-05 Force max component initial, final = 0.100454 3.38065e-05 Final line search alpha, max atom move = 1 3.38065e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25651 | 0.25651 | 0.25651 | 0.0 | 83.24 Neigh | 0.0056756 | 0.0056756 | 0.0056756 | 0.0 | 1.84 Comm | 0.010698 | 0.010698 | 0.010698 | 0.0 | 3.47 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.15 Other | | 0.03476 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2192692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192692 -390.64277 -390.64277 90.967917 -23.874372 100.25922 196.51891 -390.64277 0 2192700 -390.64313 -390.64313 9.1641214 12.581219 7.1996645 7.7114804 -390.64313 0 2192800 -390.64324 -390.64324 -0.38842016 -0.44078219 -0.31361726 -0.41086102 -390.64324 0 2192900 -390.64325 -390.64325 -0.6390705 0.01568332 -0.79376409 -1.1391307 -390.64325 0 2193000 -390.64325 -390.64325 -0.0047090521 0.0043752266 0.013148651 -0.031651034 -390.64325 0 2193100 -390.64325 -390.64325 -0.046724888 -0.046218035 -0.056037015 -0.037919615 -390.64325 0 2193200 -390.64325 -390.64325 -0.0072791518 -0.007293454 -0.0056011491 -0.0089428523 -390.64325 0 2193300 -390.64325 -390.64325 -0.0027369004 -0.0028683854 -0.0025613644 -0.0027809512 -390.64325 0 2193400 -390.64325 -390.64325 -0.0010110449 0.0024742604 0.00038077367 -0.0058881689 -390.64325 0 2193500 -390.64325 -390.64325 8.5197585e-05 9.0973603e-05 7.0730943e-05 9.388821e-05 -390.64325 0 2193600 -390.64325 -390.64325 2.883187e-07 1.1672498e-06 -1.0419132e-06 7.3961946e-07 -390.64325 0 2193700 -390.64325 -390.64325 -3.9170299e-08 -1.3414898e-07 1.3765764e-07 -1.2101956e-07 -390.64325 0 2193731 -390.64325 -390.64325 3.8467323e-09 1.237395e-08 1.4583772e-10 -9.7959085e-10 -390.64325 0 Loop time of 0.745145 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.642765091 -390.643247111 -390.643247111 Force two-norm initial, final = 0.275085 1.58777e-11 Force max component initial, final = 0.23637 1.48868e-11 Final line search alpha, max atom move = 1 1.48868e-11 Iterations, force evaluations = 1039 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60894 | 0.60894 | 0.60894 | 0.0 | 81.72 Neigh | 0.026098 | 0.026098 | 0.026098 | 0.0 | 3.50 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 3.50 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.15 Other | | 0.0827 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2193731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2193731 -390.61721 -390.61721 140.54076 25.734797 105.18703 290.70046 -390.61721 0 2193800 -390.61828 -390.61828 -0.30785978 1.5982511 -1.1806216 -1.3412089 -390.61828 0 2193900 -390.61833 -390.61833 1.5414603 2.1160417 1.6188637 0.88947543 -390.61833 0 2194000 -390.61833 -390.61833 -0.45669746 -0.66485897 0.21177759 -0.91701102 -390.61833 0 2194100 -390.61833 -390.61833 0.11478758 0.12314048 0.072861877 0.14836038 -390.61833 0 2194200 -390.61833 -390.61833 0.085663368 -0.093569476 0.58254992 -0.23199034 -390.61833 0 2194300 -390.61833 -390.61833 0.0001443584 0.0001724657 0.00054268889 -0.00028207941 -390.61833 0 2194400 -390.61833 -390.61833 0.00021085575 0.00028317002 0.0001895963 0.00015980094 -390.61833 0 2194500 -390.61833 -390.61833 4.1663582e-07 5.6569116e-07 -1.8495495e-09 6.8606585e-07 -390.61833 0 2194560 -390.61833 -390.61833 2.3329272e-09 1.7272959e-08 2.1578385e-09 -1.2432016e-08 -390.61833 0 Loop time of 0.603708 on 1 procs for 829 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.617211455 -390.618327235 -390.618327235 Force two-norm initial, final = 0.385435 3.90194e-11 Force max component initial, final = 0.349685 2.07832e-11 Final line search alpha, max atom move = 1 2.07832e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49046 | 0.49046 | 0.49046 | 0.0 | 81.24 Neigh | 0.024599 | 0.024599 | 0.024599 | 0.0 | 4.07 Comm | 0.021414 | 0.021414 | 0.021414 | 0.0 | 3.55 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.15 Other | | 0.0662 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2194560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2194560 -390.62195 -390.62195 -19.360172 -4.2904295 -7.9745111 -45.815574 -390.62195 0 2194600 -390.62198 -390.62198 -1.0013453 -0.89184517 -2.1437717 0.031581064 -390.62198 0 2194700 -390.62198 -390.62198 0.24069914 0.25575577 0.19794336 0.26839829 -390.62198 0 2194800 -390.62198 -390.62198 -0.012611876 -0.054851185 -0.012406683 0.029422239 -390.62198 0 2194900 -390.62198 -390.62198 -0.004690865 -0.0057656073 -0.0055448389 -0.0027621487 -390.62198 0 2195000 -390.62198 -390.62198 -0.0082779771 -0.0049835248 -0.0086475591 -0.011202847 -390.62198 0 2195100 -390.62198 -390.62198 -0.0014113938 -0.0069879343 0.0033230315 -0.00056927854 -390.62198 0 2195129 -390.62198 -390.62198 0.0001925499 0.0012139912 0.00021385751 -0.00085019899 -390.62198 0 Loop time of 0.384121 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.621954708 -390.621981652 -390.621981652 Force two-norm initial, final = 0.0583008 2.78577e-06 Force max component initial, final = 0.0551221 1.46055e-06 Final line search alpha, max atom move = 1 1.46055e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31717 | 0.31717 | 0.31717 | 0.0 | 82.57 Neigh | 0.011088 | 0.011088 | 0.011088 | 0.0 | 2.89 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 3.44 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.15 Other | | 0.04198 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2195129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2195129 -390.59347 -390.59347 176.70838 88.792942 102.50529 338.82691 -390.59347 0 2195200 -390.59479 -390.59479 -5.7403531 -7.5320585 -4.6927456 -4.9962551 -390.59479 0 2195300 -390.59484 -390.59484 -0.81556989 -1.7953682 -1.0962861 0.44494455 -390.59484 0 2195400 -390.59484 -390.59484 -0.22039124 0.029282515 -0.32009364 -0.37036259 -390.59484 0 2195500 -390.59484 -390.59484 -0.33052535 -0.37088137 -0.32524909 -0.29544558 -390.59484 0 2195600 -390.59484 -390.59484 -0.23308697 -0.30027521 0.011311113 -0.41029683 -390.59484 0 2195700 -390.59484 -390.59484 -0.014783412 0.0071418548 -0.033475171 -0.018016919 -390.59484 0 2195800 -390.59484 -390.59484 -0.092196281 0.0022738827 -0.23866907 -0.040193661 -390.59484 0 2195900 -390.59484 -390.59484 0.05080307 0.078440857 -0.044285868 0.11825422 -390.59484 0 2196000 -390.59484 -390.59484 0.0017106611 0.0007938029 -0.0014572415 0.0057954218 -390.59484 0 2196100 -390.59484 -390.59484 0.00052506512 0.00059871847 0.00043037296 0.00054610393 -390.59484 0 2196200 -390.59484 -390.59484 5.8899951e-06 3.201494e-05 0.00021574286 -0.00023008781 -390.59484 0 2196300 -390.59484 -390.59484 -6.501978e-09 1.0505906e-07 -1.7466888e-07 5.0103883e-08 -390.59484 0 2196393 -390.59484 -390.59484 -6.3872307e-09 -7.2935437e-09 -5.7693511e-09 -6.0987972e-09 -390.59484 0 Loop time of 0.88143 on 1 procs for 1264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.593470765 -390.594844131 -390.594844131 Force two-norm initial, final = 0.452429 1.498e-11 Force max component initial, final = 0.407645 8.7768e-12 Final line search alpha, max atom move = 1 8.7768e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7272 | 0.7272 | 0.7272 | 0.0 | 82.50 Neigh | 0.025421 | 0.025421 | 0.025421 | 0.0 | 2.88 Comm | 0.0304 | 0.0304 | 0.0304 | 0.0 | 3.45 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.03 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.15 Other | | 0.09686 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2196393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196393 -390.56838 -390.56838 198.23774 158.87462 90.28027 345.55833 -390.56838 0 2196400 -390.56931 -390.56931 96.39995 50.703555 1.6169547 236.87934 -390.56931 0 2196500 -390.56983 -390.56983 10.185612 22.13393 7.0190442 1.4038604 -390.56983 0 2196600 -390.56985 -390.56985 0.82357908 0.83378479 0.84985104 0.78710142 -390.56985 0 2196700 -390.56985 -390.56985 1.0464494 1.2216825 1.0513596 0.86630606 -390.56985 0 2196800 -390.56985 -390.56985 -0.14172324 -0.18444506 -0.14012319 -0.10060149 -390.56985 0 2196900 -390.56985 -390.56985 0.003161854 0.0066484533 0.003077907 -0.00024079839 -390.56985 0 2197000 -390.56985 -390.56985 0.004407845 0.0036266347 0.0043129169 0.0052839835 -390.56985 0 2197100 -390.56985 -390.56985 0.10590406 0.10021315 0.11074684 0.1067522 -390.56985 0 2197108 -390.56985 -390.56985 -0.0067892354 -0.0037210092 -0.0074865045 -0.0091601924 -390.56985 0 Loop time of 0.555985 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.568378333 -390.569850495 -390.569850495 Force two-norm initial, final = 0.4824 1.6215e-05 Force max component initial, final = 0.415843 1.10228e-05 Final line search alpha, max atom move = 1 1.10228e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44143 | 0.44143 | 0.44143 | 0.0 | 79.40 Neigh | 0.032248 | 0.032248 | 0.032248 | 0.0 | 5.80 Comm | 0.020432 | 0.020432 | 0.020432 | 0.0 | 3.67 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.14 Other | | 0.06092 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2197108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2197108 -390.54895 -390.54895 224.94784 247.81834 85.001694 342.02348 -390.54895 0 2197200 -390.5502 -390.5502 9.5100723 22.540146 5.1516195 0.83845148 -390.5502 0 2197300 -390.55024 -390.55024 1.6591546 0.40837169 0.56243926 4.006653 -390.55024 0 2197400 -390.55025 -390.55025 -0.11845391 -0.24346806 0.00063570621 -0.11252938 -390.55025 0 2197500 -390.55025 -390.55025 0.062923519 0.045277916 0.079567475 0.063925164 -390.55025 0 2197600 -390.55025 -390.55025 0.0085504792 0.020290019 0.0089325743 -0.0035711561 -390.55025 0 2197700 -390.55025 -390.55025 0.0059274635 -0.0044454377 0.020439693 0.001788135 -390.55025 0 2197800 -390.55025 -390.55025 0.011179161 0.025083239 0.0098792904 -0.0014250455 -390.55025 0 2197900 -390.55025 -390.55025 -0.032973879 0.0021154821 -0.050414218 -0.050622901 -390.55025 0 2197920 -390.55025 -390.55025 -0.0046237934 -0.0204702 -0.0038003603 0.01039918 -390.55025 0 Loop time of 0.61077 on 1 procs for 812 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.548948007 -390.550252479 -390.550252479 Force two-norm initial, final = 0.52798 3.59878e-05 Force max component initial, final = 0.411694 2.46405e-05 Final line search alpha, max atom move = 1 2.46405e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46043 | 0.46043 | 0.46043 | 0.0 | 75.38 Neigh | 0.06456 | 0.06456 | 0.06456 | 0.0 | 10.57 Comm | 0.023121 | 0.023121 | 0.023121 | 0.0 | 3.79 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.13 Other | | 0.06169 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 170 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2197920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2197920 -390.53785 -390.53785 219.89233 286.14005 69.355149 304.1818 -390.53785 0 2198000 -390.53875 -390.53875 21.016379 16.589181 18.394764 28.065192 -390.53875 0 2198100 -390.53877 -390.53877 0.97591178 0.11757438 1.6262651 1.1838958 -390.53877 0 2198200 -390.53878 -390.53878 -1.2368858 -1.3208895 -0.85037345 -1.5393946 -390.53878 0 2198300 -390.53878 -390.53878 0.040464434 0.22551622 -0.086361227 -0.017761692 -390.53878 0 2198400 -390.53878 -390.53878 0.3647907 0.51097923 0.015220831 0.56817205 -390.53878 0 2198500 -390.53878 -390.53878 -0.017525062 -0.032190181 -0.023355557 0.002970554 -390.53878 0 2198580 -390.53878 -390.53878 -0.00042822479 -0.00065091664 -0.0010115292 0.00037777143 -390.53878 0 Loop time of 0.501823 on 1 procs for 660 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.537849577 -390.538777639 -390.538777639 Force two-norm initial, final = 0.516158 2.17233e-06 Force max component initial, final = 0.366261 1.2187e-06 Final line search alpha, max atom move = 1 1.2187e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38852 | 0.38852 | 0.38852 | 0.0 | 77.42 Neigh | 0.040375 | 0.040375 | 0.040375 | 0.0 | 8.05 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 3.69 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.14 Other | | 0.05363 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14527 Ave neighs/atom = 125.233 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2198580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198580 -390.52952 -390.52952 65.589506 -5.9941296 25.14856 177.61409 -390.52952 0 2198600 -390.52969 -390.52969 24.281643 23.818071 11.889287 37.137572 -390.52969 0 2198700 -390.52977 -390.52977 8.1424257 2.9663553 5.1596349 16.301287 -390.52977 0 2198800 -390.52977 -390.52977 0.047489334 0.089512581 0.12072265 -0.067767231 -390.52977 0 2198900 -390.52977 -390.52977 -0.060120779 0.38876172 -0.2782363 -0.29088775 -390.52977 0 2199000 -390.52977 -390.52977 -0.0022449734 0.011183754 -0.0021714514 -0.015747222 -390.52977 0 2199092 -390.52977 -390.52977 -0.0052029001 -0.0021774719 -0.006856592 -0.0065746363 -390.52977 0 Loop time of 0.406481 on 1 procs for 512 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529516891 -390.529773464 -390.529773464 Force two-norm initial, final = 0.218629 1.3702e-05 Force max component initial, final = 0.213923 8.25961e-06 Final line search alpha, max atom move = 1 8.25961e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31462 | 0.31462 | 0.31462 | 0.0 | 77.40 Neigh | 0.032321 | 0.032321 | 0.032321 | 0.0 | 7.95 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 3.70 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.13 Other | | 0.04386 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2199092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2199092 -390.52011 -390.52011 52.209787 2.7833532 13.4894 140.35661 -390.52011 0 2199100 -390.52016 -390.52016 13.289749 -56.164882 93.355759 2.6783698 -390.52016 0 2199200 -390.5202 -390.5202 -18.68686 -16.475239 -28.747703 -10.837638 -390.5202 0 2199300 -390.52021 -390.52021 -1.0988696 -1.0183357 -1.1967614 -1.0815119 -390.52021 0 2199400 -390.52021 -390.52021 0.25586496 0.56811554 0.18038177 0.019097582 -390.52021 0 2199500 -390.52021 -390.52021 -0.051617788 -0.096567696 0.021967656 -0.080253323 -390.52021 0 2199600 -390.52021 -390.52021 -0.025909891 -0.08426075 -0.023382069 0.029913146 -390.52021 0 2199700 -390.52021 -390.52021 -0.0081966042 -0.0073339312 0.013058509 -0.03031439 -390.52021 0 2199800 -390.52021 -390.52021 -0.0014401406 0.0020260634 -0.00017236446 -0.0061741207 -390.52021 0 2199842 -390.52021 -390.52021 0.0017382954 0.0013346697 0.0022142295 0.001665987 -390.52021 0 Loop time of 0.566664 on 1 procs for 750 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520105311 -390.52021003 -390.52021003 Force two-norm initial, final = 0.170805 4.1563e-06 Force max component initial, final = 0.169067 2.66745e-06 Final line search alpha, max atom move = 1 2.66745e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44638 | 0.44638 | 0.44638 | 0.0 | 78.77 Neigh | 0.03917 | 0.03917 | 0.03917 | 0.0 | 6.91 Comm | 0.020556 | 0.020556 | 0.020556 | 0.0 | 3.63 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.14 Other | | 0.05961 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2199842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2199842 -390.51002 -390.51002 38.937294 10.714537 2.2677517 103.82959 -390.51002 0 2199900 -390.51007 -390.51007 -5.9220982 -3.5844843 -14.299512 0.11770141 -390.51007 0 2200000 -390.51008 -390.51008 0.32580632 0.10677203 0.45687566 0.41377126 -390.51008 0 2200100 -390.51008 -390.51008 -0.82243781 -1.171937 -1.194692 -0.10068442 -390.51008 0 2200200 -390.51008 -390.51008 -0.035686647 0.030388121 -0.12394042 -0.013507638 -390.51008 0 2200300 -390.51008 -390.51008 -0.06440122 -0.046637209 -0.082016106 -0.064550345 -390.51008 0 2200400 -390.51008 -390.51008 0.0039227434 0.00019267222 -0.002829232 0.01440479 -390.51008 0 2200500 -390.51008 -390.51008 -0.0029240421 0.00062861304 -0.0098541764 0.00045343712 -390.51008 0 2200600 -390.51008 -390.51008 0.0033070181 0.0010635296 0.0090552557 -0.00019773106 -390.51008 0 2200700 -390.51008 -390.51008 0.0001480639 0.00022660411 -8.906992e-05 0.00030665752 -390.51008 0 2200800 -390.51008 -390.51008 5.5142892e-06 3.3356646e-05 1.2854722e-06 -1.809925e-05 -390.51008 0 2200840 -390.51008 -390.51008 -2.8691133e-07 3.610624e-06 -3.2693482e-07 -4.1444232e-06 -390.51008 0 Loop time of 0.72768 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51002353 -390.5100818 -390.5100818 Force two-norm initial, final = 0.126755 6.77111e-09 Force max component initial, final = 0.125077 4.99215e-09 Final line search alpha, max atom move = 1 4.99215e-09 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58965 | 0.58965 | 0.58965 | 0.0 | 81.03 Neigh | 0.032994 | 0.032994 | 0.032994 | 0.0 | 4.53 Comm | 0.025464 | 0.025464 | 0.025464 | 0.0 | 3.50 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.14 Other | | 0.07836 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2200840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200840 -390.50167 -390.50167 -84.699501 -237.5268 -27.6167 11.044998 -390.50167 0 2200900 -390.50192 -390.50192 -1.1420713 -0.39809479 -1.9763843 -1.0517349 -390.50192 0 2201000 -390.50192 -390.50192 0.034742021 0.035540897 0.046716507 0.021968658 -390.50192 0 2201100 -390.50192 -390.50192 0.0060024988 -0.0038781851 -0.0074373321 0.029323014 -390.50192 0 2201200 -390.50192 -390.50192 -0.0034758692 -0.0051106786 -0.0090441261 0.003727197 -390.50192 0 2201300 -390.50192 -390.50192 0.0002997065 -0.00075064206 0.0011506394 0.00049912214 -390.50192 0 2201400 -390.50192 -390.50192 -8.8106275e-05 -0.0010049437 0.0010756946 -0.00033506974 -390.50192 0 2201500 -390.50192 -390.50192 0.0012098005 0.0027211368 0.0017335615 -0.00082529685 -390.50192 0 2201600 -390.50192 -390.50192 -0.00013089675 -0.00044905162 0.00071964789 -0.00066328652 -390.50192 0 2201700 -390.50192 -390.50192 -7.1705653e-05 -7.3805466e-05 -9.0646718e-05 -5.0664775e-05 -390.50192 0 2201701 -390.50192 -390.50192 3.5927421e-06 6.8191513e-06 -1.6519217e-05 2.0478292e-05 -390.50192 0 Loop time of 0.611249 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501669696 -390.501923599 -390.501923599 Force two-norm initial, final = 0.292348 3.40279e-08 Force max component initial, final = 0.286152 2.46627e-08 Final line search alpha, max atom move = 1 2.46627e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51542 | 0.51542 | 0.51542 | 0.0 | 84.32 Neigh | 0.0062327 | 0.0062327 | 0.0062327 | 0.0 | 1.02 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 3.34 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.15 Other | | 0.06813 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2201701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201701 -390.50097 -390.50097 -97.252058 -244.09227 -36.092383 -11.571522 -390.50097 0 2201800 -390.50136 -390.50136 0.59508697 0.097566707 0.97200415 0.71569007 -390.50136 0 2201900 -390.50136 -390.50136 0.028147196 -0.054393756 0.083274769 0.055560574 -390.50136 0 2202000 -390.50136 -390.50136 0.024320548 -0.10801361 0.050721323 0.13025393 -390.50136 0 2202100 -390.50136 -390.50136 0.00053421797 0.0037718298 0.00086323272 -0.0030324086 -390.50136 0 2202200 -390.50136 -390.50136 0.0010226775 -0.00055637948 -0.001275446 0.0048998581 -390.50136 0 2202300 -390.50136 -390.50136 0.0013096349 0.0029786241 -0.0002199889 0.0011702694 -390.50136 0 2202400 -390.50136 -390.50136 0.00047317931 -0.00024011177 0.0026152661 -0.00095561639 -390.50136 0 2202500 -390.50136 -390.50136 9.6523105e-06 9.4430881e-06 -1.6845185e-05 3.6359028e-05 -390.50136 0 2202560 -390.50136 -390.50136 -2.9354908e-06 5.2114652e-08 3.7515335e-06 -1.2610121e-05 -390.50136 0 Loop time of 0.600413 on 1 procs for 859 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500974458 -390.501363489 -390.501363489 Force two-norm initial, final = 0.304149 2.54124e-08 Force max component initial, final = 0.294022 1.51855e-08 Final line search alpha, max atom move = 1 1.51855e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50097 | 0.50097 | 0.50097 | 0.0 | 83.44 Neigh | 0.013432 | 0.013432 | 0.013432 | 0.0 | 2.24 Comm | 0.020309 | 0.020309 | 0.020309 | 0.0 | 3.38 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.15 Other | | 0.06466 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2202560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202560 -390.50603 -390.50603 -62.205034 -156.20066 -37.242696 6.8282521 -390.50603 0 2202600 -390.5064 -390.5064 -0.30090371 0.16865999 -2.2704673 1.1990961 -390.5064 0 2202700 -390.5064 -390.5064 0.040311046 -0.35890465 0.40629841 0.073539378 -390.5064 0 2202800 -390.5064 -390.5064 -0.0081270981 0.012613242 0.015445341 -0.052439877 -390.5064 0 2202900 -390.5064 -390.5064 -0.00027152079 -0.00012235294 -0.0014768369 0.00078462743 -390.5064 0 2203000 -390.5064 -390.5064 -0.00023889102 -0.00058176487 -0.00023100332 9.609514e-05 -390.5064 0 2203067 -390.5064 -390.5064 0.0015077529 0.0026285986 0.0011907737 0.00070388642 -390.5064 0 Loop time of 0.367304 on 1 procs for 507 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506029626 -390.506398628 -390.506398628 Force two-norm initial, final = 0.204034 3.95387e-06 Force max component initial, final = 0.188123 3.16641e-06 Final line search alpha, max atom move = 1 3.16641e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30447 | 0.30447 | 0.30447 | 0.0 | 82.89 Neigh | 0.010331 | 0.010331 | 0.010331 | 0.0 | 2.81 Comm | 0.012328 | 0.012328 | 0.012328 | 0.0 | 3.36 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.14 Other | | 0.03954 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14551 Ave neighs/atom = 125.44 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2203067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203067 -390.51433 -390.51433 -25.54805 -82.415766 -34.575828 40.347446 -390.51433 0 2203100 -390.51463 -390.51463 -0.9156617 -4.8209428 -1.6027034 3.6766611 -390.51463 0 2203200 -390.51463 -390.51463 -0.22897402 -0.49147277 -0.17609388 -0.019355412 -390.51463 0 2203300 -390.51463 -390.51463 0.0077152925 0.084254854 -0.053817942 -0.0072910349 -390.51463 0 2203400 -390.51463 -390.51463 0.035299927 0.021925286 0.040414561 0.043559934 -390.51463 0 2203500 -390.51463 -390.51463 0.0055736354 0.010893553 0.0084220127 -0.0025946595 -390.51463 0 2203599 -390.51463 -390.51463 -0.0017461429 -0.0001155822 -0.0011264303 -0.0039964163 -390.51463 0 Loop time of 0.373715 on 1 procs for 532 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514333111 -390.514625943 -390.514625943 Force two-norm initial, final = 0.13358 6.79642e-06 Force max component initial, final = 0.0992504 4.812e-06 Final line search alpha, max atom move = 1 4.812e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31393 | 0.31393 | 0.31393 | 0.0 | 84.00 Neigh | 0.0059597 | 0.0059597 | 0.0059597 | 0.0 | 1.59 Comm | 0.012502 | 0.012502 | 0.012502 | 0.0 | 3.35 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.14 Other | | 0.04068 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2203599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203599 -390.5233 -390.5233 23.814422 -13.485016 -26.176437 111.10472 -390.5233 0 2203600 -390.52331 -390.52331 -54.387184 -60.796645 -75.278925 -27.085982 -390.52331 0 2203700 -390.52351 -390.52351 -2.2133658 0.89654203 -3.09095 -4.4456895 -390.52351 0 2203800 -390.52352 -390.52352 -0.30899274 0.44221536 -0.54654848 -0.8226451 -390.52352 0 2203900 -390.52352 -390.52352 -1.3870511 -2.0247147 -2.6153423 0.47890379 -390.52352 0 2204000 -390.52352 -390.52352 -0.64512266 -0.67609053 -0.68753092 -0.57174652 -390.52352 0 2204100 -390.52352 -390.52352 -0.077065695 -0.11977982 0.047878719 -0.15929598 -390.52352 0 2204200 -390.52352 -390.52352 0.029162027 0.015335869 0.054483212 0.017666999 -390.52352 0 2204300 -390.52352 -390.52352 -0.0060555967 0.031739942 0.032408462 -0.082315194 -390.52352 0 2204400 -390.52352 -390.52352 -0.040321403 -0.041223588 -0.051298332 -0.028442289 -390.52352 0 2204500 -390.52352 -390.52352 -8.8423433e-05 0.00029960719 -0.00054353699 -2.1340501e-05 -390.52352 0 2204600 -390.52352 -390.52352 3.8682082e-06 1.8277457e-05 -3.024234e-06 -3.6485988e-06 -390.52352 0 2204620 -390.52352 -390.52352 -0.00025113311 -0.00029158593 -0.0001961512 -0.00026566218 -390.52352 0 Loop time of 0.734121 on 1 procs for 1021 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523295433 -390.523521107 -390.523521107 Force two-norm initial, final = 0.147513 5.31467e-07 Force max component initial, final = 0.133795 3.51165e-07 Final line search alpha, max atom move = 1 3.51165e-07 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60096 | 0.60096 | 0.60096 | 0.0 | 81.86 Neigh | 0.027066 | 0.027066 | 0.027066 | 0.0 | 3.69 Comm | 0.025592 | 0.025592 | 0.025592 | 0.0 | 3.49 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.14 Other | | 0.07928 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2204620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2204620 -390.53058 -390.53058 94.548887 56.893327 -8.9131267 235.66646 -390.53058 0 2204700 -390.53088 -390.53088 -11.963289 -35.442589 -4.8345639 4.3872844 -390.53088 0 2204800 -390.53093 -390.53093 0.19764213 -4.109231 3.6224779 1.0796795 -390.53093 0 2204900 -390.53093 -390.53093 0.46843715 0.34804219 0.19455383 0.86271542 -390.53093 0 2205000 -390.53093 -390.53093 -0.056820536 -0.20206705 -0.37561696 0.4072224 -390.53093 0 2205100 -390.53093 -390.53093 -0.17003502 -0.33927953 0.3619486 -0.53277412 -390.53093 0 2205200 -390.53093 -390.53093 -0.06012909 0.45061558 -0.085666206 -0.54533665 -390.53093 0 2205300 -390.53093 -390.53093 -0.072892155 -0.16071055 -0.0078096469 -0.05015627 -390.53093 0 2205400 -390.53093 -390.53093 0.0052084035 0.0051300326 -0.0030933224 0.0135885 -390.53093 0 2205403 -390.53093 -390.53093 -0.013593097 -0.0053671211 -0.015210769 -0.0202014 -390.53093 0 Loop time of 0.582516 on 1 procs for 783 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530580528 -390.530931813 -390.530931813 Force two-norm initial, final = 0.294124 3.53896e-05 Force max component initial, final = 0.283808 2.43239e-05 Final line search alpha, max atom move = 1 2.43239e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45766 | 0.45766 | 0.45766 | 0.0 | 78.57 Neigh | 0.042281 | 0.042281 | 0.042281 | 0.0 | 7.26 Comm | 0.020973 | 0.020973 | 0.020973 | 0.0 | 3.60 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.14 Other | | 0.0606 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2205403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205403 -390.53231 -390.53231 -6.42391 15.36184 -21.492522 -13.141048 -390.53231 0 2205500 -390.53231 -390.53231 0.038892106 0.40621058 0.28878794 -0.5783222 -390.53231 0 2205600 -390.53231 -390.53231 0.024714508 0.016235506 0.01992425 0.037983767 -390.53231 0 2205700 -390.53231 -390.53231 0.013500454 0.015332769 0.013266166 0.011902429 -390.53231 0 2205791 -390.53231 -390.53231 -0.0014714953 -0.0033091618 -0.0025714627 0.0014661385 -390.53231 0 Loop time of 0.268862 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532308639 -390.532311823 -390.532311823 Force two-norm initial, final = 0.0358036 7.97009e-06 Force max component initial, final = 0.0258874 3.98569e-06 Final line search alpha, max atom move = 1 3.98569e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22783 | 0.22783 | 0.22783 | 0.0 | 84.74 Neigh | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.65 Comm | 0.0088704 | 0.0088704 | 0.0088704 | 0.0 | 3.30 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.16 Other | | 0.02994 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14494 ave 14494 max 14494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14494 Ave neighs/atom = 124.948 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2205791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205791 -390.52354 -390.52354 -58.085712 -10.955034 -23.845763 -139.45634 -390.52354 0 2205800 -390.52363 -390.52363 -3.4933931 -5.4893945 -1.7605595 -3.2302252 -390.52363 0 2205900 -390.52371 -390.52371 -3.7114293 -6.0574989 -1.5910962 -3.485693 -390.52371 0 2206000 -390.52372 -390.52372 1.6350556 3.374026 1.953179 -0.42203805 -390.52372 0 2206100 -390.52372 -390.52372 0.60265036 0.74139299 0.6536965 0.41286157 -390.52372 0 2206200 -390.52372 -390.52372 0.0041347497 0.004409393 0.0045265795 0.0034682765 -390.52372 0 2206300 -390.52372 -390.52372 0.17025298 0.26102446 0.272625 -0.02289052 -390.52372 0 2206400 -390.52372 -390.52372 -0.011045776 0.0035202343 -0.013582878 -0.023074684 -390.52372 0 2206500 -390.52372 -390.52372 -6.5468606e-05 0.00019414863 -0.0003359002 -5.4654248e-05 -390.52372 0 2206600 -390.52372 -390.52372 -1.0028163e-07 -7.170853e-07 -6.1811637e-07 1.0343568e-06 -390.52372 0 2206700 -390.52372 -390.52372 -6.0700472e-09 -3.108965e-09 -3.9163173e-08 2.4061997e-08 -390.52372 0 2206800 -390.52372 -390.52372 3.5008003e-08 5.5794044e-08 2.2828576e-08 2.6401389e-08 -390.52372 0 2206875 -390.52372 -390.52372 1.1765378e-08 1.7281847e-08 2.0117313e-08 -2.1030252e-09 -390.52372 0 Loop time of 0.772666 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523544704 -390.523719119 -390.523719119 Force two-norm initial, final = 0.173474 3.25591e-11 Force max component initial, final = 0.167971 2.42267e-11 Final line search alpha, max atom move = 1 2.42267e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64381 | 0.64381 | 0.64381 | 0.0 | 83.32 Neigh | 0.016391 | 0.016391 | 0.016391 | 0.0 | 2.12 Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 3.38 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.15 Other | | 0.08497 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2206875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2206875 -390.50572 -390.50572 -6.1643787 25.878108 -8.7667902 -35.604454 -390.50572 0 2206900 -390.50618 -390.50618 2.1644347 1.6584754 0.40383621 4.4309926 -390.50618 0 2207000 -390.50619 -390.50619 0.038478233 0.03129287 0.06495241 0.01918942 -390.50619 0 2207100 -390.50619 -390.50619 -0.16722605 -0.39931746 -0.33547899 0.23311829 -390.50619 0 2207172 -390.50619 -390.50619 0.010615923 0.0015847897 0.017954019 0.012308959 -390.50619 0 Loop time of 0.240351 on 1 procs for 297 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505723641 -390.506186054 -390.506186054 Force two-norm initial, final = 0.0955147 2.79144e-05 Force max component initial, final = 0.0428791 2.16226e-05 Final line search alpha, max atom move = 1 2.16226e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19251 | 0.19251 | 0.19251 | 0.0 | 80.10 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 5.37 Comm | 0.0084767 | 0.0084767 | 0.0084767 | 0.0 | 3.53 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.14 Other | | 0.02605 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2207172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207172 -390.47776 -390.47776 84.457626 70.73931 21.391685 161.24188 -390.47776 0 2207200 -390.47938 -390.47938 -42.899728 -1.9674892 -78.478619 -48.253075 -390.47938 0 2207300 -390.47952 -390.47952 -5.347663 -2.4402989 -10.242349 -3.3603407 -390.47952 0 2207400 -390.47953 -390.47953 -1.5001811 -3.2375095 1.5246612 -2.787695 -390.47953 0 2207500 -390.47953 -390.47953 0.38964965 1.8658687 0.61776323 -1.314683 -390.47953 0 2207600 -390.47953 -390.47953 0.093706987 0.016713185 0.086280805 0.17812697 -390.47953 0 2207700 -390.47953 -390.47953 -0.064181936 -0.054048952 -0.14414903 0.0056521738 -390.47953 0 2207800 -390.47953 -390.47953 0.026457964 0.026847567 0.028427208 0.024099117 -390.47953 0 2207900 -390.47953 -390.47953 0.0029162703 0.0063945219 0.00012997786 0.0022243112 -390.47953 0 2208000 -390.47953 -390.47953 0.0010229583 0.00024255839 0.00031752891 0.0025087876 -390.47953 0 2208100 -390.47953 -390.47953 0.0014531756 -0.0020779905 0.0030437307 0.0033937864 -390.47953 0 2208200 -390.47953 -390.47953 2.9441839e-05 4.0207953e-05 2.6005166e-05 2.21124e-05 -390.47953 0 2208300 -390.47953 -390.47953 7.7413198e-08 -2.9898956e-08 2.1401574e-07 4.8122806e-08 -390.47953 0 2208400 -390.47953 -390.47953 4.789155e-09 1.3577989e-08 -5.6524036e-09 6.4418792e-09 -390.47953 0 2208500 -390.47953 -390.47953 1.0087254e-08 1.1408139e-08 1.267759e-08 6.1760325e-09 -390.47953 0 2208533 -390.47953 -390.47953 1.1425545e-08 8.6141419e-09 1.4425831e-08 1.1236661e-08 -390.47953 0 Loop time of 0.983227 on 1 procs for 1361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477764679 -390.479533371 -390.479533371 Force two-norm initial, final = 0.252518 2.45465e-11 Force max component initial, final = 0.19419 1.73771e-11 Final line search alpha, max atom move = 1 1.73771e-11 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81181 | 0.81181 | 0.81181 | 0.0 | 82.57 Neigh | 0.02945 | 0.02945 | 0.02945 | 0.0 | 3.00 Comm | 0.033514 | 0.033514 | 0.033514 | 0.0 | 3.41 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.03 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.14 Other | | 0.1068 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 77 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2208533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208533 -390.44345 -390.44345 165.63236 108.89517 53.975606 334.02629 -390.44345 0 2208600 -390.4469 -390.4469 7.9046482 4.3415215 14.504583 4.8678399 -390.4469 0 2208700 -390.44698 -390.44698 3.2480151 7.4796824 -1.5321283 3.7964912 -390.44698 0 2208800 -390.447 -390.447 -3.1169392 -7.5235831 -1.8505114 0.023276879 -390.447 0 2208900 -390.447 -390.447 -0.27804711 -0.57757995 0.033472795 -0.29003418 -390.447 0 2209000 -390.447 -390.447 -0.76216048 -1.246311 -0.59836109 -0.44180937 -390.447 0 2209100 -390.447 -390.447 -0.32723919 0.34400624 -0.20124192 -1.1244819 -390.447 0 2209200 -390.447 -390.447 -0.016598777 -0.01599733 -0.023243399 -0.010555601 -390.447 0 2209300 -390.447 -390.447 -0.15659599 0.072768532 -0.16109167 -0.38146484 -390.447 0 2209400 -390.447 -390.447 -0.0045132742 -9.694581e-05 -0.0096619168 -0.0037809599 -390.447 0 2209500 -390.447 -390.447 0.0037037213 -0.0034362961 0.0092518982 0.0052955618 -390.447 0 2209600 -390.447 -390.447 0.0030143318 -0.00012725637 0.0041980207 0.0049722311 -390.447 0 2209631 -390.447 -390.447 -0.0027325765 -0.0051607066 -0.0052941331 0.0022571102 -390.447 0 Loop time of 0.804636 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.443446562 -390.447003498 -390.447003498 Force two-norm initial, final = 0.466393 1.00299e-05 Force max component initial, final = 0.402357 6.37951e-06 Final line search alpha, max atom move = 1 6.37951e-06 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64189 | 0.64189 | 0.64189 | 0.0 | 79.77 Neigh | 0.04912 | 0.04912 | 0.04912 | 0.0 | 6.10 Comm | 0.028297 | 0.028297 | 0.028297 | 0.0 | 3.52 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.14 Other | | 0.08404 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2209631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2209631 -390.40866 -390.40866 222.03965 141.39273 88.84264 435.88357 -390.40866 0 2209700 -390.4132 -390.4132 10.853194 10.019243 10.089197 12.451143 -390.4132 0 2209800 -390.41339 -390.41339 14.358453 10.870264 22.089326 10.115771 -390.41339 0 2209900 -390.4134 -390.4134 1.300921 1.2912388 1.419231 1.1922933 -390.4134 0 2210000 -390.4134 -390.4134 -0.7497238 -0.58969566 -0.97322813 -0.68624761 -390.4134 0 2210100 -390.4134 -390.4134 0.33665465 0.28321264 0.25022904 0.47652226 -390.4134 0 2210200 -390.4134 -390.4134 3.1402298 4.5079867 0.83040164 4.0823012 -390.4134 0 2210300 -390.4134 -390.4134 -0.011695089 -0.017928423 -0.017701797 0.00054495397 -390.4134 0 2210400 -390.4134 -390.4134 -0.0003235885 -0.000360778 0.00067357189 -0.0012835594 -390.4134 0 2210500 -390.4134 -390.4134 0.00017058065 9.9718519e-05 0.00022053791 0.00019148554 -390.4134 0 2210600 -390.4134 -390.4134 8.4436289e-07 -8.1793362e-05 0.00011237228 -2.8045826e-05 -390.4134 0 2210700 -390.4134 -390.4134 -4.385116e-08 5.0435866e-07 -5.010234e-07 -1.3488874e-07 -390.4134 0 2210772 -390.4134 -390.4134 6.8908179e-07 8.3159604e-07 1.0501313e-06 1.8551804e-07 -390.4134 0 Loop time of 0.825256 on 1 procs for 1141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.408661705 -390.41339719 -390.41339719 Force two-norm initial, final = 0.601055 1.64505e-09 Force max component initial, final = 0.525235 1.26594e-09 Final line search alpha, max atom move = 1 1.26594e-09 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6724 | 0.6724 | 0.6724 | 0.0 | 81.48 Neigh | 0.035256 | 0.035256 | 0.035256 | 0.0 | 4.27 Comm | 0.028382 | 0.028382 | 0.028382 | 0.0 | 3.44 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.03 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.14 Other | | 0.08781 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 99 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2210772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210772 -390.37821 -390.37821 273.35757 191.74515 127.53424 500.79333 -390.37821 0 2210800 -390.38249 -390.38249 53.482958 -24.184082 -61.378977 246.01193 -390.38249 0 2210900 -390.38321 -390.38321 10.725878 38.063684 -1.2984552 -4.5875951 -390.38321 0 2211000 -390.38331 -390.38331 0.83036849 2.820438 -0.75639466 0.42706213 -390.38331 0 2211100 -390.38332 -390.38332 3.4622107 8.8265913 -1.5271705 3.0872112 -390.38332 0 2211200 -390.38332 -390.38332 -0.67469995 0.93555344 -2.1721837 -0.78746962 -390.38332 0 2211300 -390.38332 -390.38332 -0.19106954 -0.40695688 -0.34503382 0.17878208 -390.38332 0 2211400 -390.38332 -390.38332 0.015541587 0.019432839 0.020023574 0.0071683475 -390.38332 0 2211500 -390.38332 -390.38332 -0.021374632 -0.03478714 -0.016007967 -0.01332879 -390.38332 0 2211530 -390.38332 -390.38332 0.0010204832 0.0035782744 -0.0028669015 0.0023500767 -390.38332 0 Loop time of 0.601272 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378210566 -390.383316729 -390.383316729 Force two-norm initial, final = 0.701154 6.90701e-06 Force max component initial, final = 0.603708 4.31564e-06 Final line search alpha, max atom move = 1 4.31564e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44575 | 0.44575 | 0.44575 | 0.0 | 74.13 Neigh | 0.073387 | 0.073387 | 0.073387 | 0.0 | 12.21 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 3.79 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.12 Other | | 0.05843 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 194 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2211530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211530 -390.35535 -390.35535 261.175 176.46189 114.67184 492.39126 -390.35535 0 2211600 -390.36004 -390.36004 60.821797 67.394302 64.85586 50.215229 -390.36004 0 2211700 -390.3602 -390.3602 -13.365185 -23.696694 -10.769435 -5.6294261 -390.3602 0 2211800 -390.36022 -390.36022 2.8301028 9.0243545 -2.1535176 1.6194715 -390.36022 0 2211900 -390.36023 -390.36023 -1.6282111 -1.943829 -0.69891072 -2.2418936 -390.36023 0 2212000 -390.36023 -390.36023 -1.9966998 -0.47278103 -3.530202 -1.9871164 -390.36023 0 2212100 -390.36023 -390.36023 0.53866743 0.47229301 0.23488008 0.90882918 -390.36023 0 2212200 -390.36023 -390.36023 0.98781513 0.92970516 0.85470617 1.1790341 -390.36023 0 2212300 -390.36023 -390.36023 0.0020679726 0.16634221 -0.16973627 0.0095979762 -390.36023 0 2212400 -390.36023 -390.36023 0.27771873 0.36107279 0.40524931 0.066834097 -390.36023 0 2212500 -390.36023 -390.36023 0.025788548 0.060588051 0.01695201 -0.0001744158 -390.36023 0 2212600 -390.36023 -390.36023 -0.0010006024 0.0010905169 -0.0021057836 -0.0019865406 -390.36023 0 2212668 -390.36023 -390.36023 -0.0022355444 -0.0028046143 -0.0015473252 -0.0023546935 -390.36023 0 Loop time of 0.888647 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355345589 -390.360230697 -390.360230697 Force two-norm initial, final = 0.681312 4.85648e-06 Force max component initial, final = 0.593852 3.38409e-06 Final line search alpha, max atom move = 1 3.38409e-06 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68294 | 0.68294 | 0.68294 | 0.0 | 76.85 Neigh | 0.080477 | 0.080477 | 0.080477 | 0.0 | 9.06 Comm | 0.032557 | 0.032557 | 0.032557 | 0.0 | 3.66 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.13 Other | | 0.09126 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 196 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2212668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2212668 -390.33587 -390.33587 167.04094 33.39511 55.679283 412.04843 -390.33587 0 2212700 -390.33874 -390.33874 -49.549415 -60.77137 -49.387942 -38.488933 -390.33874 0 2212800 -390.33907 -390.33907 2.4025549 5.7491016 1.5849953 -0.12643231 -390.33907 0 2212900 -390.33911 -390.33911 3.0750843 0.60569196 4.5444461 4.0751148 -390.33911 0 2213000 -390.33912 -390.33912 -1.4292886 1.140483 -2.8866745 -2.5416744 -390.33912 0 2213100 -390.33912 -390.33912 2.7689565 0.9658499 3.9672383 3.3737814 -390.33912 0 2213200 -390.33912 -390.33912 -0.61341346 -1.4468232 -0.25716926 -0.13624795 -390.33912 0 2213300 -390.33912 -390.33912 0.0026959651 0.0030599105 -0.010666903 0.015694888 -390.33912 0 2213400 -390.33912 -390.33912 -0.055629058 -0.056706405 -0.058887516 -0.051293253 -390.33912 0 2213500 -390.33912 -390.33912 -0.016590375 -0.018686979 -0.019170315 -0.011913831 -390.33912 0 2213600 -390.33912 -390.33912 -0.014133272 -0.011523841 -0.037127423 0.0062514498 -390.33912 0 2213700 -390.33912 -390.33912 -0.0076144895 -0.005275076 -0.0059358464 -0.011632546 -390.33912 0 2213800 -390.33912 -390.33912 0.0016973244 0.0022797816 -0.00046542562 0.0032776171 -390.33912 0 2213900 -390.33912 -390.33912 0.0022509614 -0.00071457257 0.0086296929 -0.0011622362 -390.33912 0 2213902 -390.33912 -390.33912 0.0013509825 -0.0018896935 0.00082204895 0.0051205922 -390.33912 0 Loop time of 0.915878 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335872306 -390.339120876 -390.339120876 Force two-norm initial, final = 0.534662 7.20327e-06 Force max component initial, final = 0.497175 6.17797e-06 Final line search alpha, max atom move = 1 6.17797e-06 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71209 | 0.71209 | 0.71209 | 0.0 | 77.75 Neigh | 0.073904 | 0.073904 | 0.073904 | 0.0 | 8.07 Comm | 0.033689 | 0.033689 | 0.033689 | 0.0 | 3.68 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.03 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.13 Other | | 0.09474 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14466 ave 14466 max 14466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14466 Ave neighs/atom = 124.707 Neighbor list builds = 186 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2213902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2213902 -390.31663 -390.31663 162.49168 36.221301 60.607231 390.64651 -390.31663 0 2214000 -390.31934 -390.31934 -8.0154577 35.419988 -17.977291 -41.48907 -390.31934 0 2214100 -390.31941 -390.31941 5.8353499 -1.9871522 9.2331478 10.260054 -390.31941 0 2214200 -390.31941 -390.31941 -1.066749 -0.0026790567 -1.4220949 -1.7754729 -390.31941 0 2214300 -390.31941 -390.31941 -0.13069992 -0.24758692 -0.11115863 -0.033354195 -390.31941 0 2214400 -390.31941 -390.31941 -0.16494133 0.25201932 -0.47195923 -0.27488407 -390.31941 0 2214500 -390.31941 -390.31941 -0.24199275 -0.27855828 -0.13741787 -0.3100021 -390.31941 0 2214600 -390.31941 -390.31941 -0.010665059 0.012165029 0.014423012 -0.058583219 -390.31941 0 2214689 -390.31941 -390.31941 -0.0035167194 -0.0032913263 -0.011957575 0.0046987428 -390.31941 0 Loop time of 0.643393 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316634242 -390.319409567 -390.319409567 Force two-norm initial, final = 0.507763 1.7078e-05 Force max component initial, final = 0.471504 1.44368e-05 Final line search alpha, max atom move = 1 1.44368e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48261 | 0.48261 | 0.48261 | 0.0 | 75.01 Neigh | 0.070008 | 0.070008 | 0.070008 | 0.0 | 10.88 Comm | 0.024166 | 0.024166 | 0.024166 | 0.0 | 3.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.13 Other | | 0.06562 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14458 ave 14458 max 14458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14458 Ave neighs/atom = 124.638 Neighbor list builds = 175 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2214689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214689 -390.29948 -390.29948 159.29257 47.671173 72.227816 357.97873 -390.29948 0 2214700 -390.301 -390.301 212.75049 310.95558 203.20626 124.08962 -390.301 0 2214800 -390.30166 -390.30166 -6.1988863 -10.409617 -7.3351039 -0.85193848 -390.30166 0 2214900 -390.30169 -390.30169 -2.9206572 -20.057658 1.4610894 9.8345967 -390.30169 0 2215000 -390.3017 -390.3017 1.5503487 4.3114445 0.89128246 -0.55168076 -390.3017 0 2215100 -390.3017 -390.3017 -1.3403916 -1.6265043 -1.0324225 -1.3622481 -390.3017 0 2215200 -390.3017 -390.3017 0.45438222 0.51009266 0.35554829 0.49750571 -390.3017 0 2215300 -390.3017 -390.3017 0.048054768 0.56394242 -0.020056345 -0.39972177 -390.3017 0 2215400 -390.3017 -390.3017 0.068593095 -0.16685167 -0.023558871 0.39618982 -390.3017 0 2215500 -390.3017 -390.3017 -0.48323455 -0.63108374 -0.2899298 -0.5286901 -390.3017 0 2215562 -390.3017 -390.3017 0.016531662 0.0019832228 0.029489423 0.01812234 -390.3017 0 Loop time of 0.725688 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299481427 -390.301701539 -390.301701539 Force two-norm initial, final = 0.46968 4.61763e-05 Force max component initial, final = 0.432204 3.56134e-05 Final line search alpha, max atom move = 1 3.56134e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5305 | 0.5305 | 0.5305 | 0.0 | 73.10 Neigh | 0.094341 | 0.094341 | 0.094341 | 0.0 | 13.00 Comm | 0.028035 | 0.028035 | 0.028035 | 0.0 | 3.86 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.13 Other | | 0.0717 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 237 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2215562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2215562 -390.28489 -390.28489 158.03846 68.070902 84.7087 321.33578 -390.28489 0 2215600 -390.28643 -390.28643 -52.482447 -101.63617 -49.856595 -5.9545762 -390.28643 0 2215700 -390.28659 -390.28659 -55.048032 -95.198414 -45.839633 -24.106048 -390.28659 0 2215800 -390.28663 -390.28663 0.44529191 1.4048092 0.19943095 -0.26836445 -390.28663 0 2215900 -390.28663 -390.28663 -3.6267851 -3.0943492 -2.596297 -5.189709 -390.28663 0 2216000 -390.28663 -390.28663 -0.047645829 -0.21655265 -0.00049992141 0.07411509 -390.28663 0 2216100 -390.28663 -390.28663 0.02678873 0.054508089 0.047587699 -0.021729599 -390.28663 0 2216200 -390.28663 -390.28663 -0.4952486 1.0790662 -3.261361 0.69654906 -390.28663 0 2216300 -390.28663 -390.28663 0.008412585 -0.043185544 0.10404549 -0.035622193 -390.28663 0 2216400 -390.28663 -390.28663 -0.024443998 -0.032056688 -0.02714645 -0.014128855 -390.28663 0 2216500 -390.28663 -390.28663 -0.0062405829 -0.0053931399 0.0092487795 -0.022577388 -390.28663 0 2216600 -390.28663 -390.28663 -0.010862518 -0.016572005 -0.016237406 0.0002218584 -390.28663 0 2216700 -390.28663 -390.28663 -0.0036356069 0.00067237499 -0.0079323071 -0.0036468886 -390.28663 0 2216726 -390.28663 -390.28663 -0.006112016 -0.0065004538 -0.0025049989 -0.0093305953 -390.28663 0 Loop time of 0.878769 on 1 procs for 1164 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.284892482 -390.286630045 -390.286630045 Force two-norm initial, final = 0.430697 1.61263e-05 Force max component initial, final = 0.388069 1.12685e-05 Final line search alpha, max atom move = 1 1.12685e-05 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68764 | 0.68764 | 0.68764 | 0.0 | 78.25 Neigh | 0.065825 | 0.065825 | 0.065825 | 0.0 | 7.49 Comm | 0.031916 | 0.031916 | 0.031916 | 0.0 | 3.63 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.03 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.14 Other | | 0.09187 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14450 ave 14450 max 14450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14450 Ave neighs/atom = 124.569 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2216726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2216726 -390.27365 -390.27365 154.36924 92.160997 95.88427 275.06247 -390.27365 0 2216800 -390.27487 -390.27487 -6.0711476 -8.9534529 -1.2307527 -8.0292372 -390.27487 0 2216900 -390.27492 -390.27492 5.859452 6.526599 5.3588119 5.6929451 -390.27492 0 2217000 -390.27493 -390.27493 -6.5924461 -2.5383413 -7.4732496 -9.7657473 -390.27493 0 2217100 -390.27493 -390.27493 0.6740164 1.0322392 0.65123452 0.33857546 -390.27493 0 2217200 -390.27493 -390.27493 -0.076472822 -0.21639177 0.3432001 -0.3562268 -390.27493 0 2217300 -390.27493 -390.27493 0.26670775 0.85896185 -0.036340935 -0.022497675 -390.27493 0 2217400 -390.27493 -390.27493 -0.014875975 -0.061209799 -0.012193658 0.028775533 -390.27493 0 2217500 -390.27493 -390.27493 0.047047178 0.034864605 0.093068063 0.013208866 -390.27493 0 2217600 -390.27493 -390.27493 -0.017916315 -0.0066332967 -0.04785472 0.00073907185 -390.27493 0 2217700 -390.27493 -390.27493 -0.00024243028 -0.0010041667 0.0004555663 -0.00017869041 -390.27493 0 2217800 -390.27493 -390.27493 -6.3489529e-08 -3.2412008e-07 5.4329808e-07 -4.0964659e-07 -390.27493 0 2217900 -390.27493 -390.27493 8.4086698e-08 2.000438e-07 2.6608222e-07 -2.1386593e-07 -390.27493 0 2218000 -390.27493 -390.27493 -1.1100272e-10 2.3570648e-09 -4.2559214e-09 1.5658484e-09 -390.27493 0 2218011 -390.27493 -390.27493 -5.342568e-09 -4.4186821e-09 -1.2377116e-08 7.6809432e-10 -390.27493 0 Loop time of 0.961324 on 1 procs for 1285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273651191 -390.274926252 -390.274926252 Force two-norm initial, final = 0.385868 1.61142e-11 Force max component initial, final = 0.332286 1.49553e-11 Final line search alpha, max atom move = 1 1.49553e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75799 | 0.75799 | 0.75799 | 0.0 | 78.85 Neigh | 0.065866 | 0.065866 | 0.065866 | 0.0 | 6.85 Comm | 0.035044 | 0.035044 | 0.035044 | 0.0 | 3.65 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.14 Other | | 0.1008 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 179 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2218011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2218011 -390.26634 -390.26634 160.38338 128.92099 113.51702 238.71212 -390.26634 0 2218100 -390.26724 -390.26724 14.737802 16.024106 15.111243 13.078057 -390.26724 0 2218200 -390.26726 -390.26726 3.1956405 9.2035143 2.3346969 -1.9512897 -390.26726 0 2218300 -390.26726 -390.26726 -0.53959015 -0.84195487 -0.46415225 -0.31266331 -390.26726 0 2218400 -390.26726 -390.26726 1.008702 1.7918403 -0.30966628 1.5439319 -390.26726 0 2218500 -390.26726 -390.26726 -0.56495263 -0.64785349 -0.90699902 -0.14000538 -390.26726 0 2218600 -390.26726 -390.26726 0.027092346 0.019320703 -0.023158607 0.085114941 -390.26726 0 2218700 -390.26726 -390.26726 -0.042890559 0.046452743 -0.042037409 -0.13308701 -390.26726 0 2218800 -390.26726 -390.26726 -0.0070960453 0.0033102933 0.034035206 -0.058633635 -390.26726 0 2218900 -390.26726 -390.26726 0.013754194 0.0035711549 0.013962682 0.023728745 -390.26726 0 2218942 -390.26726 -390.26726 0.0047208721 0.0024021755 0.0050916028 0.0066688382 -390.26726 0 Loop time of 0.713158 on 1 procs for 931 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266337585 -390.267261693 -390.267261693 Force two-norm initial, final = 0.367889 1.36434e-05 Force max component initial, final = 0.288447 8.05887e-06 Final line search alpha, max atom move = 1 8.05887e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5543 | 0.5543 | 0.5543 | 0.0 | 77.72 Neigh | 0.058384 | 0.058384 | 0.058384 | 0.0 | 8.19 Comm | 0.025712 | 0.025712 | 0.025712 | 0.0 | 3.61 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.13 Other | | 0.07366 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 155 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2218942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2218942 -390.2637 -390.2637 157.38808 169.61818 94.271709 208.27434 -390.2637 0 2219000 -390.26429 -390.26429 4.6736373 12.425306 2.9802373 -1.3846313 -390.26429 0 2219100 -390.26434 -390.26434 -1.1543211 -2.6970489 -0.99906089 0.23314646 -390.26434 0 2219200 -390.26434 -390.26434 -2.7625796 -2.3176106 -3.5871019 -2.3830263 -390.26434 0 2219300 -390.26434 -390.26434 0.46195479 0.42641266 0.44621563 0.51323607 -390.26434 0 2219400 -390.26434 -390.26434 0.12262475 0.31023637 -0.018238678 0.075876569 -390.26434 0 2219500 -390.26434 -390.26434 -0.16664536 -0.10204768 -0.20623954 -0.19164886 -390.26434 0 2219600 -390.26434 -390.26434 0.0037521117 0.011510686 0.004837993 -0.0050923443 -390.26434 0 2219700 -390.26434 -390.26434 0.00024215023 0.00072015629 -0.00073922171 0.00074551613 -390.26434 0 2219800 -390.26434 -390.26434 1.4291871e-05 -1.9283127e-05 1.9653868e-05 4.2504872e-05 -390.26434 0 2219900 -390.26434 -390.26434 1.1072052e-05 5.9442053e-06 1.0823026e-05 1.6448925e-05 -390.26434 0 2220000 -390.26434 -390.26434 4.7381579e-10 1.6474997e-07 -2.4671542e-07 8.33869e-08 -390.26434 0 2220100 -390.26434 -390.26434 -1.5198994e-07 -2.3438072e-07 -1.0736718e-07 -1.1422193e-07 -390.26434 0 2220143 -390.26434 -390.26434 6.539829e-08 5.3219947e-08 5.2656167e-08 9.0318756e-08 -390.26434 0 Loop time of 0.882034 on 1 procs for 1201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.263697893 -390.264340659 -390.264340659 Force two-norm initial, final = 0.352914 1.45336e-10 Force max component initial, final = 0.251722 1.09171e-10 Final line search alpha, max atom move = 1 1.09171e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70482 | 0.70482 | 0.70482 | 0.0 | 79.91 Neigh | 0.051822 | 0.051822 | 0.051822 | 0.0 | 5.88 Comm | 0.03127 | 0.03127 | 0.03127 | 0.0 | 3.55 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.14 Other | | 0.09264 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14402 ave 14402 max 14402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14402 Ave neighs/atom = 124.155 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2220143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220143 -390.26482 -390.26482 81.972181 149.30935 -11.422856 108.03005 -390.26482 0 2220200 -390.265 -390.265 1.7980623 -0.37516435 4.1215198 1.6478314 -390.265 0 2220300 -390.265 -390.265 3.6229947 3.8706628 3.8887874 3.109534 -390.265 0 2220400 -390.26501 -390.26501 1.0143304 0.78846897 1.0572108 1.1973113 -390.26501 0 2220500 -390.26501 -390.26501 0.015496957 -0.046425847 0.036162324 0.056754393 -390.26501 0 2220600 -390.26501 -390.26501 0.021707604 0.022262189 0.016420188 0.026440435 -390.26501 0 2220700 -390.26501 -390.26501 -0.0029420936 -0.0069498416 -0.0020853137 0.00020887461 -390.26501 0 2220800 -390.26501 -390.26501 -0.0016624861 -0.003040574 -0.0024928845 0.00054600015 -390.26501 0 2220900 -390.26501 -390.26501 -0.0011019455 -0.0011385522 -0.0027924058 0.00062512138 -390.26501 0 2220918 -390.26501 -390.26501 -3.7449288e-05 -5.1664051e-05 -5.8995351e-05 -1.6884639e-06 -390.26501 0 Loop time of 0.577539 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264815831 -390.265005109 -390.265005109 Force two-norm initial, final = 0.22723 2.46567e-07 Force max component initial, final = 0.180502 7.13347e-08 Final line search alpha, max atom move = 1 7.13347e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47777 | 0.47777 | 0.47777 | 0.0 | 82.73 Neigh | 0.013793 | 0.013793 | 0.013793 | 0.0 | 2.39 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 3.44 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.15 Other | | 0.06513 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14390 Ave neighs/atom = 124.052 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2220918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220918 -390.26568 -390.26568 6.1738366 7.1578251 -7.7459741 19.109659 -390.26568 0 2221000 -390.26569 -390.26569 -0.41889995 0.43225672 -1.2921857 -0.39677083 -390.26569 0 2221100 -390.26569 -390.26569 0.012687152 0.037065459 0.042684188 -0.04168819 -390.26569 0 2221200 -390.26569 -390.26569 0.010608216 0.0088724467 0.010324574 0.012627627 -390.26569 0 2221291 -390.26569 -390.26569 0.0040443233 0.001117059 0.0095758562 0.0014400546 -390.26569 0 Loop time of 0.27931 on 1 procs for 373 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265682707 -390.265689699 -390.265689699 Force two-norm initial, final = 0.0277319 1.18682e-05 Force max component initial, final = 0.0231043 1.15778e-05 Final line search alpha, max atom move = 1 1.15778e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23445 | 0.23445 | 0.23445 | 0.0 | 83.94 Neigh | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.55 Comm | 0.0095468 | 0.0095468 | 0.0095468 | 0.0 | 3.42 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.15 Other | | 0.03332 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14366 Ave neighs/atom = 123.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2221291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2221291 -390.26487 -390.26487 -7.79019 8.7008397 -9.4619762 -22.609434 -390.26487 0 2221300 -390.26488 -390.26488 3.1746464 0.042276423 2.3443554 7.1373073 -390.26488 0 2221400 -390.26488 -390.26488 -0.2489305 -0.35086462 -0.39738085 0.0014539628 -390.26488 0 2221500 -390.26488 -390.26488 0.032698355 0.10370491 0.070607285 -0.076217131 -390.26488 0 2221600 -390.26488 -390.26488 0.0065304734 0.0049424821 0.0092847112 0.0053642269 -390.26488 0 2221700 -390.26488 -390.26488 0.0022451675 0.004260375 -0.0021261445 0.004601272 -390.26488 0 2221800 -390.26488 -390.26488 0.0019576657 0.00089206391 0.0033946769 0.0015862564 -390.26488 0 2221826 -390.26488 -390.26488 0.0013325139 -0.00033112809 0.0039072022 0.00042146767 -390.26488 0 Loop time of 0.385006 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26487363 -390.26488445 -390.26488445 Force two-norm initial, final = 0.0329623 5.04905e-06 Force max component initial, final = 0.0273359 4.72398e-06 Final line search alpha, max atom move = 1 4.72398e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32142 | 0.32142 | 0.32142 | 0.0 | 83.48 Neigh | 0.0052605 | 0.0052605 | 0.0052605 | 0.0 | 1.37 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 3.41 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.15 Other | | 0.04449 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2221826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2221826 -390.2643 -390.2643 -86.339258 -141.33562 -9.1844321 -108.49772 -390.2643 0 2221900 -390.26449 -390.26449 -3.714812 -14.288708 0.18200514 2.9622671 -390.26449 0 2222000 -390.2645 -390.2645 2.5792229 6.1006921 2.064238 -0.42726153 -390.2645 0 2222100 -390.2645 -390.2645 1.3965345 0.77753353 1.4091418 2.0029281 -390.2645 0 2222200 -390.2645 -390.2645 0.64711839 0.80095275 0.44364128 0.69676113 -390.2645 0 2222300 -390.2645 -390.2645 -0.022487002 -0.059473991 0.12527042 -0.13325743 -390.2645 0 2222400 -390.2645 -390.2645 -0.050106422 -0.021938573 -0.039711185 -0.088669506 -390.2645 0 2222500 -390.2645 -390.2645 -0.0012620281 -0.0034325278 0.00012084971 -0.00047440618 -390.2645 0 2222559 -390.2645 -390.2645 6.9937138e-05 -0.0015673317 0.0038179122 -0.0020407691 -390.2645 0 Loop time of 0.508511 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264299441 -390.264503479 -390.264503479 Force two-norm initial, final = 0.219865 6.16663e-06 Force max component initial, final = 0.17088 4.6151e-06 Final line search alpha, max atom move = 1 4.6151e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41975 | 0.41975 | 0.41975 | 0.0 | 82.54 Neigh | 0.014732 | 0.014732 | 0.014732 | 0.0 | 2.90 Comm | 0.017496 | 0.017496 | 0.017496 | 0.0 | 3.44 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.15 Other | | 0.05563 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14384 ave 14384 max 14384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14384 Ave neighs/atom = 124 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2222559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222559 -390.26733 -390.26733 -139.03783 -142.96468 -96.662337 -177.48648 -390.26733 0 2222600 -390.26792 -390.26792 -7.9874707 6.6241339 -31.574273 0.98772677 -390.26792 0 2222700 -390.26797 -390.26797 -5.5310509 -8.8793016 -5.0883761 -2.6254748 -390.26797 0 2222800 -390.26798 -390.26798 -1.320023 3.1441956 -3.1193166 -3.9849481 -390.26798 0 2222900 -390.26799 -390.26799 -0.79931885 -0.6615847 -0.85934678 -0.87702505 -390.26799 0 2223000 -390.26799 -390.26799 -0.30465393 -0.31323719 -0.282432 -0.31829261 -390.26799 0 2223100 -390.26799 -390.26799 -0.047117419 -0.020704355 -0.052041414 -0.068606489 -390.26799 0 2223200 -390.26799 -390.26799 0.1170355 0.31304956 -0.26462188 0.30267882 -390.26799 0 2223300 -390.26799 -390.26799 -0.059793942 -0.08344043 -0.087652294 -0.0082891007 -390.26799 0 2223400 -390.26799 -390.26799 0.0024028039 0.0035103104 0.0045596373 -0.00086153594 -390.26799 0 2223500 -390.26799 -390.26799 0.00054340131 0.0002191458 0.0010948264 0.00031623175 -390.26799 0 2223600 -390.26799 -390.26799 3.025055e-05 4.5751298e-05 3.6386828e-05 8.6135251e-06 -390.26799 0 2223624 -390.26799 -390.26799 4.502066e-05 0.00010341975 8.8335429e-06 2.2808689e-05 -390.26799 0 Loop time of 0.775176 on 1 procs for 1065 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267327281 -390.267985849 -390.267985849 Force two-norm initial, final = 0.307619 1.29204e-07 Force max component initial, final = 0.214562 1.25e-07 Final line search alpha, max atom move = 1 1.25e-07 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61354 | 0.61354 | 0.61354 | 0.0 | 79.15 Neigh | 0.050779 | 0.050779 | 0.050779 | 0.0 | 6.55 Comm | 0.02773 | 0.02773 | 0.02773 | 0.0 | 3.58 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.14 Other | | 0.0818 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 145 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2223624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2223624 -390.2755 -390.2755 -154.80959 -113.24654 -133.63524 -217.547 -390.2755 0 2223700 -390.27632 -390.27632 -5.8744296 -2.3021879 -8.4858917 -6.8352092 -390.27632 0 2223800 -390.27636 -390.27636 1.2311143 0.3996649 1.5752714 1.7184065 -390.27636 0 2223900 -390.27636 -390.27636 -2.8701836 -3.4305311 -2.9591147 -2.2209049 -390.27636 0 2224000 -390.27636 -390.27636 -0.60652789 -0.029306912 -0.85537591 -0.93490085 -390.27636 0 2224100 -390.27636 -390.27636 -0.37992177 -0.36621764 -0.42571782 -0.34782985 -390.27636 0 2224200 -390.27636 -390.27636 -0.0058592378 -0.0014613805 -0.10309863 0.086982293 -390.27636 0 2224300 -390.27636 -390.27636 0.0097443973 -0.0089906637 0.08273101 -0.044507155 -390.27636 0 2224400 -390.27636 -390.27636 0.10995664 0.33278222 0.079978508 -0.082890806 -390.27636 0 2224454 -390.27636 -390.27636 -0.00076089842 -0.0019089307 0.00071559928 -0.0010893638 -390.27636 0 Loop time of 0.631326 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27549746 -390.276363112 -390.276363112 Force two-norm initial, final = 0.349092 5.28383e-06 Force max component initial, final = 0.262923 2.30662e-06 Final line search alpha, max atom move = 1 2.30662e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4962 | 0.4962 | 0.4962 | 0.0 | 78.60 Neigh | 0.043828 | 0.043828 | 0.043828 | 0.0 | 6.94 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 3.63 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.13 Other | | 0.06737 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14416 Ave neighs/atom = 124.276 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2224454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2224454 -390.28767 -390.28767 -143.37036 -71.455101 -113.93783 -244.71815 -390.28767 0 2224500 -390.28882 -390.28882 12.399274 32.229033 0.99041156 3.9783779 -390.28882 0 2224600 -390.2889 -390.2889 3.6269846 8.3929694 1.7417741 0.74621041 -390.2889 0 2224700 -390.28892 -390.28892 3.0329434 2.5350422 3.7053783 2.8584098 -390.28892 0 2224800 -390.28892 -390.28892 3.3280618 6.4255613 2.1570025 1.4016216 -390.28892 0 2224900 -390.28892 -390.28892 0.16880152 1.7826306 -0.68451017 -0.59171588 -390.28892 0 2225000 -390.28892 -390.28892 -0.46867477 -0.40540546 -0.70382295 -0.29679589 -390.28892 0 2225100 -390.28892 -390.28892 -0.060490371 -0.020529844 -0.016851451 -0.14408982 -390.28892 0 2225200 -390.28892 -390.28892 0.0017696489 0.0062583547 -0.0048672663 0.0039178581 -390.28892 0 2225300 -390.28892 -390.28892 0.0022479931 0.00097212907 0.0024387527 0.0033330974 -390.28892 0 2225344 -390.28892 -390.28892 0.0030643344 0.0020830151 0.004486318 0.0026236701 -390.28892 0 Loop time of 0.679467 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.287672785 -390.288924513 -390.288924513 Force two-norm initial, final = 0.353425 8.5434e-06 Force max component initial, final = 0.295697 5.41982e-06 Final line search alpha, max atom move = 1 5.41982e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55445 | 0.55445 | 0.55445 | 0.0 | 81.60 Neigh | 0.024169 | 0.024169 | 0.024169 | 0.0 | 3.56 Comm | 0.023729 | 0.023729 | 0.023729 | 0.0 | 3.49 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.14 Other | | 0.07595 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2225344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2225344 -390.30337 -390.30337 -138.8062 -43.732145 -101.75036 -270.93609 -390.30337 0 2225400 -390.30492 -390.30492 63.423094 97.343201 52.134182 40.791898 -390.30492 0 2225500 -390.30502 -390.30502 -5.9668832 -10.354676 -2.8067453 -4.739228 -390.30502 0 2225600 -390.30505 -390.30505 3.661261 1.436648 6.5803022 2.9668329 -390.30505 0 2225700 -390.30505 -390.30505 -1.9055108 -6.6450198 2.4900967 -1.5616093 -390.30505 0 2225800 -390.30505 -390.30505 3.5575645 1.8437337 5.9810711 2.8478887 -390.30505 0 2225900 -390.30505 -390.30505 -3.4673878 -2.5954529 -4.5752953 -3.2314153 -390.30505 0 2226000 -390.30506 -390.30506 0.0043969147 -0.00027489643 0.011414647 0.0020509936 -390.30506 0 2226100 -390.30506 -390.30506 -0.068099096 0.040407463 -0.19697504 -0.047729713 -390.30506 0 2226200 -390.30506 -390.30506 0.05669888 0.03077589 0.091870231 0.047450519 -390.30506 0 2226254 -390.30506 -390.30506 -0.0045314456 -0.0058558021 -0.0072481494 -0.00049038529 -390.30506 0 Loop time of 0.658948 on 1 procs for 910 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303365684 -390.305055075 -390.305055075 Force two-norm initial, final = 0.373636 1.58667e-05 Force max component initial, final = 0.327294 8.75373e-06 Final line search alpha, max atom move = 1 8.75373e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54587 | 0.54587 | 0.54587 | 0.0 | 82.84 Neigh | 0.015774 | 0.015774 | 0.015774 | 0.0 | 2.39 Comm | 0.022606 | 0.022606 | 0.022606 | 0.0 | 3.43 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.15 Other | | 0.07351 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14432 ave 14432 max 14432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14432 Ave neighs/atom = 124.414 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2226254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226254 -390.3221 -390.3221 -133.37481 -23.25638 -90.11202 -286.75604 -390.3221 0 2226300 -390.32387 -390.32387 39.883652 -4.4906472 102.11822 22.023387 -390.32387 0 2226400 -390.32402 -390.32402 5.5134648 16.010488 -7.4947441 8.0246509 -390.32402 0 2226500 -390.32404 -390.32404 2.9262798 10.227019 -5.9915169 4.5433373 -390.32404 0 2226600 -390.32405 -390.32405 3.6765781 3.7626696 4.4160097 2.8510552 -390.32405 0 2226700 -390.32406 -390.32406 -6.5770192 -7.1511633 -7.2679722 -5.3119221 -390.32406 0 2226800 -390.32406 -390.32406 1.2375332 2.076247 0.32341245 1.3129403 -390.32406 0 2226900 -390.32406 -390.32406 0.2498166 1.0271969 -0.80932718 0.53158011 -390.32406 0 2227000 -390.32406 -390.32406 0.023703713 -0.026278574 0.1743004 -0.076910689 -390.32406 0 2227100 -390.32406 -390.32406 -0.14458466 -0.035839284 -0.16205603 -0.23585866 -390.32406 0 2227200 -390.32406 -390.32406 -0.034744071 0.087529313 -0.19734887 0.0055873411 -390.32406 0 2227300 -390.32406 -390.32406 -0.066078601 -0.020548104 -0.10155834 -0.076129363 -390.32406 0 2227400 -390.32406 -390.32406 -0.014059794 -0.020929116 0.012907724 -0.034157991 -390.32406 0 2227500 -390.32406 -390.32406 -0.0026242472 -0.0036186606 -0.0034014595 -0.00085262152 -390.32406 0 2227600 -390.32406 -390.32406 -0.00043514782 0.00013655177 -0.00045871949 -0.00098327574 -390.32406 0 2227674 -390.32406 -390.32406 0.000419814 0.00097313319 0.00085741834 -0.00057110954 -390.32406 0 Loop time of 1.04733 on 1 procs for 1420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322096395 -390.324057496 -390.324057496 Force two-norm initial, final = 0.387371 1.71857e-06 Force max component initial, final = 0.346304 1.17481e-06 Final line search alpha, max atom move = 1 1.17481e-06 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87118 | 0.87118 | 0.87118 | 0.0 | 83.18 Neigh | 0.01785 | 0.01785 | 0.01785 | 0.0 | 1.70 Comm | 0.036343 | 0.036343 | 0.036343 | 0.0 | 3.47 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.03 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.15 Other | | 0.1201 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 48 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2227674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2227674 -390.34299 -390.34299 -147.47268 -19.349171 -77.834498 -345.23438 -390.34299 0 2227700 -390.34508 -390.34508 -66.826833 -118.14303 -41.003491 -41.333977 -390.34508 0 2227800 -390.34533 -390.34533 3.7032184 -3.3167533 17.731491 -3.3050823 -390.34533 0 2227900 -390.34534 -390.34534 -1.0850995 -1.9264016 0.33577533 -1.6646721 -390.34534 0 2228000 -390.34536 -390.34536 -4.3653345 -7.0286556 -0.56241867 -5.5049293 -390.34536 0 2228100 -390.34536 -390.34536 1.3443924 1.9597718 0.5111396 1.5622659 -390.34536 0 2228200 -390.34536 -390.34536 -1.4371514 -0.99636656 -2.3286108 -0.98647684 -390.34536 0 2228300 -390.34536 -390.34536 -0.19230506 0.37724127 -0.42493681 -0.52921964 -390.34536 0 2228400 -390.34536 -390.34536 0.11612868 0.14558262 0.21952626 -0.016722856 -390.34536 0 2228500 -390.34536 -390.34536 0.0064752267 0.014004891 0.013323731 -0.0079029426 -390.34536 0 2228600 -390.34536 -390.34536 -0.0043786379 -0.0044071213 -0.0069415237 -0.0017872686 -390.34536 0 2228700 -390.34536 -390.34536 3.2990881e-05 0.0017962573 -0.0007668735 -0.00093041113 -390.34536 0 2228747 -390.34536 -390.34536 -0.00056733481 -0.0049272452 0.010858621 -0.0076333797 -390.34536 0 Loop time of 0.797154 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342988692 -390.345359381 -390.345359381 Force two-norm initial, final = 0.45143 1.71327e-05 Force max component initial, final = 0.416815 1.31068e-05 Final line search alpha, max atom move = 1 1.31068e-05 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63808 | 0.63808 | 0.63808 | 0.0 | 80.04 Neigh | 0.041632 | 0.041632 | 0.041632 | 0.0 | 5.22 Comm | 0.028971 | 0.028971 | 0.028971 | 0.0 | 3.63 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.15 Other | | 0.08711 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14448 ave 14448 max 14448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14448 Ave neighs/atom = 124.552 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2228747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228747 -390.36579 -390.36579 -274.03761 -84.472815 -68.075241 -669.56479 -390.36579 0 2228800 -390.37121 -390.37121 -58.922195 -53.624269 -53.779319 -69.362997 -390.37121 0 2228900 -390.37167 -390.37167 18.174261 68.584103 -18.732791 4.6714695 -390.37167 0 2229000 -390.37175 -390.37175 -0.19456919 -1.8784849 3.0614155 -1.7666381 -390.37175 0 2229100 -390.37177 -390.37177 10.564742 24.020017 4.2647672 3.409443 -390.37177 0 2229200 -390.37177 -390.37177 -2.1170706 -1.9732741 -2.3217079 -2.0562298 -390.37177 0 2229300 -390.37177 -390.37177 -0.22803061 -0.32582974 -0.24504274 -0.11321934 -390.37177 0 2229400 -390.37177 -390.37177 -0.11190681 -0.12368532 -0.085264252 -0.12677085 -390.37177 0 2229500 -390.37177 -390.37177 -0.16372506 0.11226446 -0.06444809 -0.53899156 -390.37177 0 2229600 -390.37177 -390.37177 0.00034960298 4.9620884e-05 0.0024831189 -0.0014839309 -390.37177 0 2229700 -390.37177 -390.37177 0.0034629871 -0.0017017862 0.011220985 0.00086976293 -390.37177 0 2229787 -390.37177 -390.37177 -0.00071533606 2.3961019e-08 -0.0019097837 -0.00023624842 -390.37177 0 Loop time of 0.794355 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.365789868 -390.371771086 -390.371771086 Force two-norm initial, final = 0.838281 2.33488e-06 Force max component initial, final = 0.80817 2.30358e-06 Final line search alpha, max atom move = 1 2.30358e-06 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60576 | 0.60576 | 0.60576 | 0.0 | 76.26 Neigh | 0.073702 | 0.073702 | 0.073702 | 0.0 | 9.28 Comm | 0.029924 | 0.029924 | 0.029924 | 0.0 | 3.77 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.14 Other | | 0.08369 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14446 ave 14446 max 14446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14446 Ave neighs/atom = 124.534 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2229787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2229787 -390.40017 -390.40017 -368.95633 -216.30469 -131.9858 -758.57849 -390.40017 0 2229800 -390.40587 -390.40587 -74.926245 -171.3189 -316.17882 262.71899 -390.40587 0 2229900 -390.40786 -390.40786 -63.159139 -26.465883 -98.419614 -64.591921 -390.40786 0 2230000 -390.408 -390.408 1.3641085 0.9090349 2.2291361 0.95415465 -390.408 0 2230100 -390.40802 -390.40802 -0.49028105 -0.91922185 0.56774627 -1.1193676 -390.40802 0 2230200 -390.40802 -390.40802 -0.62668887 -1.008272 0.30254783 -1.1743425 -390.40802 0 2230300 -390.40802 -390.40802 -0.081383952 0.0038217989 -0.095116349 -0.15285731 -390.40802 0 2230400 -390.40802 -390.40802 -0.072212328 -0.28651691 0.11685804 -0.04697811 -390.40802 0 2230500 -390.40802 -390.40802 0.10023758 0.20942339 0.0037186443 0.087570718 -390.40802 0 2230600 -390.40802 -390.40802 0.0046822235 -0.00079668226 0.0046717322 0.01017162 -390.40802 0 2230700 -390.40802 -390.40802 -0.021135754 -0.034508003 0.025377769 -0.054277027 -390.40802 0 2230800 -390.40802 -390.40802 0.00014629191 -0.0034089207 0.0021428531 0.0017049434 -390.40802 0 2230900 -390.40802 -390.40802 -0.00020619871 -0.00043584261 -0.00027049231 8.7738784e-05 -390.40802 0 2231000 -390.40802 -390.40802 -4.5864128e-05 -5.1235149e-05 0.00014384992 -0.00023020715 -390.40802 0 2231100 -390.40802 -390.40802 -5.3531888e-06 -2.4304848e-05 9.4438078e-07 7.3009011e-06 -390.40802 0 2231200 -390.40802 -390.40802 -2.9460994e-06 -1.5154144e-05 2.3740298e-05 -1.7424452e-05 -390.40802 0 2231300 -390.40802 -390.40802 3.3171498e-08 8.2554204e-08 1.9595274e-09 1.5000763e-08 -390.40802 0 2231400 -390.40802 -390.40802 1.3379582e-09 -2.1958023e-09 2.5487107e-09 3.6609663e-09 -390.40802 0 2231450 -390.40802 -390.40802 -1.2526803e-09 2.2552493e-09 -1.1456622e-09 -4.8676281e-09 -390.40802 0 Loop time of 1.16366 on 1 procs for 1663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.400168217 -390.408020031 -390.408020031 Force two-norm initial, final = 0.988798 7.26402e-12 Force max component initial, final = 0.915077 5.87325e-12 Final line search alpha, max atom move = 1 5.87325e-12 Iterations, force evaluations = 1663 3326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9366 | 0.9366 | 0.9366 | 0.0 | 80.49 Neigh | 0.058214 | 0.058214 | 0.058214 | 0.0 | 5.00 Comm | 0.04137 | 0.04137 | 0.04137 | 0.0 | 3.56 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.03 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.14 Other | | 0.1255 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 160 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2231450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2231450 -390.44843 -390.44843 -392.92634 -237.51249 -145.73485 -795.53166 -390.44843 0 2231500 -390.4565 -390.4565 129.14921 128.03609 251.37553 8.0360286 -390.4565 0 2231600 -390.45715 -390.45715 5.840249 11.171788 0.81093373 5.5380254 -390.45715 0 2231700 -390.45717 -390.45717 0.49547791 0.57231293 0.5453429 0.36877788 -390.45717 0 2231800 -390.45717 -390.45717 0.52850376 1.4303985 -1.8815745 2.0366873 -390.45717 0 2231900 -390.45718 -390.45718 0.38720964 0.39760443 0.54760021 0.21642428 -390.45718 0 2232000 -390.45718 -390.45718 -0.065603332 -0.077299238 -0.071963222 -0.047547535 -390.45718 0 2232100 -390.45718 -390.45718 -0.0083539637 -0.0093096349 -0.0078415693 -0.0079106867 -390.45718 0 2232200 -390.45718 -390.45718 0.0029142693 7.8366512e-05 0.0047616193 0.0039028222 -390.45718 0 2232237 -390.45718 -390.45718 0.0015475853 0.0025630801 0.0024895296 -0.00040985362 -390.45718 0 Loop time of 0.604419 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448430756 -390.457175977 -390.457175977 Force two-norm initial, final = 1.04322 4.81984e-06 Force max component initial, final = 0.959057 3.08749e-06 Final line search alpha, max atom move = 1 3.08749e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45883 | 0.45883 | 0.45883 | 0.0 | 75.91 Neigh | 0.059459 | 0.059459 | 0.059459 | 0.0 | 9.84 Comm | 0.022813 | 0.022813 | 0.022813 | 0.0 | 3.77 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.13 Other | | 0.06237 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 167 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2232237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2232237 -390.50569 -390.50569 -346.18722 -184.29299 -104.61954 -749.64914 -390.50569 0 2232300 -390.51335 -390.51335 142.40201 96.286261 191.76123 139.15853 -390.51335 0 2232400 -390.51362 -390.51362 -2.3515021 0.14363938 -6.9838867 -0.21425895 -390.51362 0 2232500 -390.51363 -390.51363 5.5560516 6.6022729 6.2050284 3.8608534 -390.51363 0 2232600 -390.51364 -390.51364 -0.50473677 -1.3624448 1.4847045 -1.6364701 -390.51364 0 2232700 -390.51364 -390.51364 -0.083769004 -0.12624354 -0.20287093 0.077807457 -390.51364 0 2232800 -390.51364 -390.51364 -0.18666156 -0.03340053 -0.54962316 0.023039009 -390.51364 0 2232900 -390.51364 -390.51364 -0.044613975 -0.06609616 -0.063603022 -0.0041427421 -390.51364 0 2233000 -390.51364 -390.51364 -0.0034523139 -0.0013681169 -0.0064183498 -0.0025704749 -390.51364 0 2233100 -390.51364 -390.51364 -0.00016790587 0.00099141429 -0.00031900768 -0.0011761242 -390.51364 0 2233200 -390.51364 -390.51364 7.8724069e-06 2.4797436e-05 -2.6139215e-05 2.4958999e-05 -390.51364 0 2233300 -390.51364 -390.51364 3.1466231e-07 3.6842812e-07 1.0511462e-07 4.7044418e-07 -390.51364 0 2233400 -390.51364 -390.51364 -4.6802051e-09 -4.1772668e-09 -1.2063086e-08 2.1997375e-09 -390.51364 0 2233454 -390.51364 -390.51364 -4.7360855e-09 3.8036871e-09 -7.6618706e-09 -1.0350073e-08 -390.51364 0 Loop time of 0.846354 on 1 procs for 1217 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505693818 -390.513637944 -390.513637944 Force two-norm initial, final = 0.967403 2.04403e-11 Force max component initial, final = 0.903146 1.24728e-11 Final line search alpha, max atom move = 1 1.24728e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6754 | 0.6754 | 0.6754 | 0.0 | 79.80 Neigh | 0.048881 | 0.048881 | 0.048881 | 0.0 | 5.78 Comm | 0.030384 | 0.030384 | 0.030384 | 0.0 | 3.59 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.13 Other | | 0.09032 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2233454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233454 -390.56379 -390.56379 -298.14617 -154.99154 -69.303081 -670.14389 -390.56379 0 2233500 -390.56984 -390.56984 -59.577992 -2.3732145 -111.7627 -64.598061 -390.56984 0 2233600 -390.57008 -390.57008 10.071362 7.0194776 14.538801 8.6558057 -390.57008 0 2233700 -390.57012 -390.57012 1.4683045 1.621308 1.4661339 1.3174716 -390.57012 0 2233800 -390.57012 -390.57012 -0.2433865 -0.70807173 -0.72877346 0.70668569 -390.57012 0 2233900 -390.57012 -390.57012 0.25610831 0.27368749 0.23061397 0.26402347 -390.57012 0 2234000 -390.57012 -390.57012 -0.017301962 -0.034015973 -0.1332006 0.11531068 -390.57012 0 2234100 -390.57012 -390.57012 0.002606936 0.00074805057 0.004893153 0.0021796045 -390.57012 0 2234103 -390.57012 -390.57012 -0.018729788 -0.009848435 -0.047700575 0.0013596457 -390.57012 0 Loop time of 0.494872 on 1 procs for 649 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.563788326 -390.570116707 -390.570116707 Force two-norm initial, final = 0.860387 6.04524e-05 Force max component initial, final = 0.806902 5.74021e-05 Final line search alpha, max atom move = 1 5.74021e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37576 | 0.37576 | 0.37576 | 0.0 | 75.93 Neigh | 0.048477 | 0.048477 | 0.048477 | 0.0 | 9.80 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 3.79 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.13 Other | | 0.05108 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2234103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2234103 -390.61425 -390.61425 -242.64932 -144.56281 -37.899149 -545.48601 -390.61425 0 2234200 -390.61852 -390.61852 -12.622295 -24.838734 -2.3296688 -10.698483 -390.61852 0 2234300 -390.61859 -390.61859 -3.6157563 -6.1997803 -5.7542161 1.1067275 -390.61859 0 2234400 -390.6186 -390.6186 0.95234696 1.2571814 0.47837415 1.1214853 -390.6186 0 2234500 -390.6186 -390.6186 -1.2109758 -1.8322259 -1.4999022 -0.30079924 -390.6186 0 2234600 -390.6186 -390.6186 -0.42136926 -0.51578613 -0.9446169 0.19629525 -390.6186 0 2234700 -390.6186 -390.6186 0.28496207 0.13130004 0.45101854 0.27256761 -390.6186 0 2234800 -390.6186 -390.6186 0.0088887401 0.019578681 -0.01190294 0.018990479 -390.6186 0 2234900 -390.6186 -390.6186 0.052934666 0.0023708715 0.071555269 0.084877857 -390.6186 0 2235000 -390.6186 -390.6186 0.0015598175 0.0025975518 0.0020107619 7.1138843e-05 -390.6186 0 2235100 -390.6186 -390.6186 -0.000616876 -0.00029727058 -0.00057397278 -0.00097938463 -390.6186 0 2235200 -390.6186 -390.6186 4.1801502e-05 4.3178219e-05 4.1570428e-05 4.065586e-05 -390.6186 0 2235300 -390.6186 -390.6186 5.457762e-09 1.0954745e-08 3.3882255e-09 2.0303157e-09 -390.6186 0 2235391 -390.6186 -390.6186 6.3868082e-09 2.7536989e-09 3.5074506e-09 1.2899275e-08 -390.6186 0 Loop time of 0.959188 on 1 procs for 1288 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.614246675 -390.618596382 -390.618596382 Force two-norm initial, final = 0.704167 1.65424e-11 Force max component initial, final = 0.656532 1.55293e-11 Final line search alpha, max atom move = 1 1.55293e-11 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75857 | 0.75857 | 0.75857 | 0.0 | 79.08 Neigh | 0.060171 | 0.060171 | 0.060171 | 0.0 | 6.27 Comm | 0.034873 | 0.034873 | 0.034873 | 0.0 | 3.64 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.14 Other | | 0.104 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14486 ave 14486 max 14486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14486 Ave neighs/atom = 124.879 Neighbor list builds = 183 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2235391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2235391 -390.65018 -390.65018 -158.5067 -124.42146 10.605723 -361.70435 -390.65018 0 2235400 -390.65148 -390.65148 -244.67146 -126.3905 -316.75124 -290.87264 -390.65148 0 2235500 -390.652 -390.652 5.8974905 11.508832 2.5539819 3.6296572 -390.652 0 2235600 -390.65203 -390.65203 0.23655405 -0.42113323 2.4628131 -1.3320177 -390.65203 0 2235700 -390.65204 -390.65204 -0.14865456 0.098194278 0.17631244 -0.72047039 -390.65204 0 2235800 -390.65204 -390.65204 0.053512316 0.10834719 0.0073686012 0.04482116 -390.65204 0 2235900 -390.65204 -390.65204 0.0055759563 0.0075320517 0.0093688379 -0.00017302063 -390.65204 0 2236000 -390.65204 -390.65204 0.0014989339 0.0013827556 0.0030971066 1.6939477e-05 -390.65204 0 2236100 -390.65204 -390.65204 -0.00016423585 -0.00012161483 -0.00019514313 -0.00017594959 -390.65204 0 2236200 -390.65204 -390.65204 -0.00015480153 -0.00016272882 -0.00016823483 -0.00013344094 -390.65204 0 2236300 -390.65204 -390.65204 -2.4814173e-06 -3.597288e-06 1.7049459e-05 -2.0896423e-05 -390.65204 0 2236400 -390.65204 -390.65204 -2.63342e-05 -1.9962261e-05 -3.1864635e-05 -2.7175705e-05 -390.65204 0 2236447 -390.65204 -390.65204 -1.6505501e-07 -2.7947023e-07 1.1125849e-07 -3.2695328e-07 -390.65204 0 Loop time of 0.789754 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.650184326 -390.652035732 -390.652035732 Force two-norm initial, final = 0.476316 1.03709e-09 Force max component initial, final = 0.43517 3.9344e-10 Final line search alpha, max atom move = 1 3.9344e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61464 | 0.61464 | 0.61464 | 0.0 | 77.83 Neigh | 0.059039 | 0.059039 | 0.059039 | 0.0 | 7.48 Comm | 0.029864 | 0.029864 | 0.029864 | 0.0 | 3.78 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.14 Other | | 0.08487 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 162 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2236447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2236447 -390.66617 -390.66617 -70.788453 -103.24519 50.41083 -159.53099 -390.66617 0 2236500 -390.6665 -390.6665 0.6049638 -1.081551 -0.79522598 3.6916683 -390.6665 0 2236600 -390.66651 -390.66651 0.66633223 1.0747441 1.3968241 -0.47257152 -390.66651 0 2236700 -390.66651 -390.66651 -0.10522615 -0.19561048 -0.12443785 0.004369893 -390.66651 0 2236800 -390.66651 -390.66651 -0.052085567 -0.044633824 -0.074216178 -0.037406701 -390.66651 0 2236900 -390.66651 -390.66651 -0.006183357 -0.00046145336 0.0024460451 -0.020534663 -390.66651 0 2237000 -390.66651 -390.66651 -0.0014093214 -0.00049682654 -0.0021786548 -0.001552483 -390.66651 0 2237100 -390.66651 -390.66651 -0.0038812187 0.00078746171 -0.0053043271 -0.0071267907 -390.66651 0 2237102 -390.66651 -390.66651 -0.0041725356 -0.0027032841 -0.0067330263 -0.0030812962 -390.66651 0 Loop time of 0.452855 on 1 procs for 655 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.666174433 -390.666510536 -390.666510536 Force two-norm initial, final = 0.242713 1.07359e-05 Force max component initial, final = 0.191891 8.09655e-06 Final line search alpha, max atom move = 1 8.09655e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36334 | 0.36334 | 0.36334 | 0.0 | 80.23 Neigh | 0.022738 | 0.022738 | 0.022738 | 0.0 | 5.02 Comm | 0.016218 | 0.016218 | 0.016218 | 0.0 | 3.58 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.04 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.14 Other | | 0.04974 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2237102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2237102 -390.66284 -390.66284 18.946347 -67.812604 83.326598 41.325048 -390.66284 0 2237200 -390.66288 -390.66288 1.816706 0.98417955 1.0898544 3.376084 -390.66288 0 2237300 -390.66288 -390.66288 0.063518254 0.031169294 0.12243192 0.036953549 -390.66288 0 2237327 -390.66288 -390.66288 -0.032564325 -0.053296168 -0.011673949 -0.032722857 -390.66288 0 Loop time of 0.152301 on 1 procs for 225 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.662844009 -390.662879685 -390.662879685 Force two-norm initial, final = 0.139194 0.00010689 Force max component initial, final = 0.100221 6.4113e-05 Final line search alpha, max atom move = 1 6.4113e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12626 | 0.12626 | 0.12626 | 0.0 | 82.90 Neigh | 0.0034852 | 0.0034852 | 0.0034852 | 0.0 | 2.29 Comm | 0.0053349 | 0.0053349 | 0.0053349 | 0.0 | 3.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.15 Other | | 0.01696 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2237327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2237327 -390.64516 -390.64516 87.877699 -26.165335 101.10502 188.69341 -390.64516 0 2237400 -390.6456 -390.6456 5.4697416 11.580786 -1.4293685 6.2578068 -390.6456 0 2237500 -390.64562 -390.64562 -1.4641072 -2.3966055 -3.4764514 1.4807352 -390.64562 0 2237600 -390.64562 -390.64562 -0.052281942 -0.10637973 -0.16360325 0.11313715 -390.64562 0 2237678 -390.64562 -390.64562 -0.07915607 -0.084131999 -0.076324015 -0.077012198 -390.64562 0 Loop time of 0.273244 on 1 procs for 351 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.645155475 -390.645619247 -390.645619247 Force two-norm initial, final = 0.267077 0.00019177 Force max component initial, final = 0.226955 0.000101217 Final line search alpha, max atom move = 1 0.000101217 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20907 | 0.20907 | 0.20907 | 0.0 | 76.51 Neigh | 0.025186 | 0.025186 | 0.025186 | 0.0 | 9.22 Comm | 0.010205 | 0.010205 | 0.010205 | 0.0 | 3.73 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.14 Other | | 0.02836 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2237678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2237678 -390.6196 -390.6196 144.18164 29.969029 107.18099 295.3949 -390.6196 0 2237700 -390.62052 -390.62052 0.8792737 -6.324645 -34.964805 43.927271 -390.62052 0 2237800 -390.62065 -390.62065 -17.020921 -22.806151 -17.736539 -10.520073 -390.62065 0 2237900 -390.62067 -390.62067 0.73987636 0.78807156 0.72907003 0.70248749 -390.62067 0 2238000 -390.62067 -390.62067 0.037989315 0.24592295 0.049531452 -0.18148646 -390.62067 0 2238100 -390.62067 -390.62067 0.06364818 -0.082743264 0.16729071 0.1063971 -390.62067 0 2238200 -390.62067 -390.62067 0.093246341 0.15401536 0.13449123 -0.0087675683 -390.62067 0 2238270 -390.62067 -390.62067 0.003179919 0.0032458274 -0.0024429412 0.0087368706 -390.62067 0 Loop time of 0.456509 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.619597594 -390.620666477 -390.620666477 Force two-norm initial, final = 0.392127 1.17678e-05 Force max component initial, final = 0.355329 1.05084e-05 Final line search alpha, max atom move = 1 1.05084e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34217 | 0.34217 | 0.34217 | 0.0 | 74.95 Neigh | 0.049311 | 0.049311 | 0.049311 | 0.0 | 10.80 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 3.77 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.13 Other | | 0.04711 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14535 Ave neighs/atom = 125.302 Neighbor list builds = 132 Dangerous builds = 96 All done Total wall time: 0:30:37 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 0 0) to (4.95985 2.86357 135.609) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61313 5.72714 7.01428 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -389.76592 -389.76592 3925.2334 518.0694 518.0694 10739.561 -389.76592 0 100 -390.52226 -390.52226 -191.34273 -117.00099 -117.00099 -340.0262 -390.52226 0 200 -390.53004 -390.53004 -104.96442 -63.88874 -63.88874 -187.11577 -390.53004 0 300 -390.53668 -390.53668 -247.39702 -123.99881 -123.99881 -494.19344 -390.53668 0 400 -390.53855 -390.53855 5.9560336 -11.236388 0.13785733 28.966631 -390.53855 0 500 -390.5395 -390.5395 -39.098494 -41.270672 -18.706366 -57.318445 -390.5395 0 600 -390.53963 -390.53963 -12.225537 0.58487317 -11.081224 -26.180259 -390.53963 0 700 -390.53966 -390.53966 -5.4713202 -12.068981 1.1555814 -5.5005609 -390.53966 0 800 -390.53968 -390.53968 1.1402371 1.1276868 1.1811702 1.1118542 -390.53968 0 900 -390.53968 -390.53968 -0.88271444 -0.7197265 -0.6344495 -1.2939673 -390.53968 0 1000 -390.53968 -390.53968 -0.090831764 -0.18540446 -0.0056083893 -0.081482447 -390.53968 0 1100 -390.53968 -390.53968 -0.83484654 -0.60449825 -0.91595839 -0.98408297 -390.53968 0 1200 -390.53968 -390.53968 0.002821784 0.0071720732 -0.013482945 0.014776224 -390.53968 0 1300 -390.53968 -390.53968 0.013064385 0.020767384 0.010198834 0.008226935 -390.53968 0 1346 -390.53968 -390.53968 0.015274946 0.014887015 0.022537877 0.0083999454 -390.53968 0 Loop time of 1.28062 on 1 procs for 1346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.765920244 -390.539680656 -390.539680656 Force two-norm initial, final = 14.0594 3.55889e-05 Force max component initial, final = 12.9105 2.71764e-05 Final line search alpha, max atom move = 1 2.71764e-05 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77277 | 0.77277 | 0.77277 | 0.0 | 60.34 Neigh | 0.33811 | 0.33811 | 0.33811 | 0.0 | 26.40 Comm | 0.057562 | 0.057562 | 0.057562 | 0.0 | 4.49 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1119 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 868 Dangerous builds = 688 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 -390.50717 -390.50717 -817.26224 -657.30716 -659.76598 -1134.7136 -390.50717 0 1400 -390.64689 -390.64689 -53.255327 -78.982939 -25.719063 -55.063978 -390.64689 0 1500 -390.66169 -390.66169 -10.683313 -43.235324 -53.489362 64.674748 -390.66169 0 1600 -390.66379 -390.66379 -77.660159 -31.459353 -27.425984 -174.09514 -390.66379 0 1700 -390.66437 -390.66437 -4.0283491 4.6625957 4.8488705 -21.596513 -390.66437 0 1800 -390.66556 -390.66556 -11.736848 -1.5319622 -1.7605909 -31.91799 -390.66556 0 1900 -390.66609 -390.66609 -43.370074 -25.31718 -28.149959 -76.643084 -390.66609 0 2000 -390.66713 -390.66713 33.068755 25.060682 36.196289 37.949294 -390.66713 0 2100 -390.66715 -390.66715 2.2214174 5.5403847 -2.0416687 3.1655361 -390.66715 0 2200 -390.66717 -390.66717 -0.057058851 0.84687654 0.52746176 -1.5455148 -390.66717 0 2300 -390.66717 -390.66717 -0.3528725 -0.56926908 -0.12341552 -0.36593291 -390.66717 0 2400 -390.66717 -390.66717 1.198918 1.1126184 1.2986884 1.1854474 -390.66717 0 2500 -390.66717 -390.66717 -0.24097308 -0.64940613 -0.15889671 0.085383603 -390.66717 0 2600 -390.66717 -390.66717 0.37205939 0.32121511 0.55980199 0.23516106 -390.66717 0 2700 -390.66717 -390.66717 1.2094113 0.99693958 1.5998011 1.031493 -390.66717 0 2800 -390.66717 -390.66717 -0.54463593 -0.010026774 -1.0334467 -0.59043427 -390.66717 0 2900 -390.66717 -390.66717 0.0039686481 0.0078611999 0.0062902197 -0.0022454754 -390.66717 0 3000 -390.66717 -390.66717 -0.077224175 -0.19373511 0.0213535 -0.059290912 -390.66717 0 3100 -390.66717 -390.66717 -0.010337604 -0.063853353 0.043529578 -0.010689038 -390.66717 0 3200 -390.66717 -390.66717 0.0021517371 0.0025492924 -0.00039853846 0.0043044573 -390.66717 0 3225 -390.66717 -390.66717 -0.0027789531 0.0011343858 -0.0095568392 8.5593977e-05 -390.66717 0 Loop time of 1.72907 on 1 procs for 1879 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507165946 -390.667174507 -390.667174507 Force two-norm initial, final = 1.89966 1.34575e-05 Force max component initial, final = 1.36763 1.1494e-05 Final line search alpha, max atom move = 1 1.1494e-05 Iterations, force evaluations = 1879 3758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 65.53 Neigh | 0.36388 | 0.36388 | 0.36388 | 0.0 | 21.04 Comm | 0.073506 | 0.073506 | 0.073506 | 0.0 | 4.25 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1583 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 946 Dangerous builds = 806 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3225 -390.66695 -390.66695 -1.5709177 -11.904587 12.086073 -4.8942381 -390.66695 0 3300 -390.66695 -390.66695 0.0097438686 -0.10301603 0.019372386 0.11287525 -390.66695 0 3366 -390.66695 -390.66695 -0.020016894 -0.030354442 -0.019531657 -0.010164583 -390.66695 0 Loop time of 0.101375 on 1 procs for 141 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.666951911 -390.666952515 -390.666952515 Force two-norm initial, final = 0.0213044 4.82289e-05 Force max component initial, final = 0.0145365 3.65094e-05 Final line search alpha, max atom move = 1 3.65094e-05 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085722 | 0.085722 | 0.085722 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033164 | 0.0033164 | 0.0033164 | 0.0 | 3.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.15 Other | | 0.01216 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3366 -390.66628 -390.66628 1.2068843 -11.568911 11.745865 3.4436989 -390.66628 0 3400 -390.66628 -390.66628 0.15718471 0.10308479 0.10819942 0.26026993 -390.66628 0 3500 -390.66628 -390.66628 -0.0090029122 -0.023171788 0.0025360151 -0.0063729635 -390.66628 0 3600 -390.66628 -390.66628 -0.010558677 -0.026229057 -0.0085630139 0.00311604 -390.66628 0 3700 -390.66628 -390.66628 -0.012712638 -0.016176282 -0.017243392 -0.0047182399 -390.66628 0 3800 -390.66628 -390.66628 -2.3148329e-05 -3.0364921e-05 0.00023779674 -0.0002768768 -390.66628 0 3900 -390.66628 -390.66628 -8.508428e-07 -2.1048544e-06 3.2942395e-09 -4.5096819e-07 -390.66628 0 4000 -390.66628 -390.66628 -6.2104685e-08 -7.5540229e-08 -1.5592588e-07 4.5152053e-08 -390.66628 0 4076 -390.66628 -390.66628 3.637102e-10 3.3648265e-09 -1.9847567e-09 -2.8893913e-10 -390.66628 0 Loop time of 0.48511 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.666277401 -390.666277869 -390.666277869 Force two-norm initial, final = 0.0202877 5.81964e-12 Force max component initial, final = 0.0141273 4.04713e-12 Final line search alpha, max atom move = 1 4.04713e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41275 | 0.41275 | 0.41275 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016255 | 0.016255 | 0.016255 | 0.0 | 3.35 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.14 Other | | 0.05526 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4076 -390.66517 -390.66517 10.852235 -8.4561279 18.07997 22.932864 -390.66517 0 4100 -390.66518 -390.66518 0.82138909 0.34060441 1.3890947 0.73446812 -390.66518 0 4200 -390.66518 -390.66518 0.069977119 0.054857956 0.050117086 0.10495631 -390.66518 0 4300 -390.66518 -390.66518 -0.022128715 -0.041628938 0.013470659 -0.038227865 -390.66518 0 4400 -390.66518 -390.66518 -0.0052581873 -0.002793951 -0.0068904325 -0.0060901783 -390.66518 0 4500 -390.66518 -390.66518 0.024714101 0.029790758 0.021455764 0.022895782 -390.66518 0 4600 -390.66518 -390.66518 0.0015706958 0.0052360189 -0.00025314361 -0.00027078801 -390.66518 0 4700 -390.66518 -390.66518 0.00048494742 -0.00072558229 0.0026873451 -0.0005069206 -390.66518 0 4800 -390.66518 -390.66518 0.0095106928 0.013378059 0.0084013619 0.0067526571 -390.66518 0 4900 -390.66518 -390.66518 3.7307495e-05 1.3966605e-05 3.7720534e-05 6.0235345e-05 -390.66518 0 4991 -390.66518 -390.66518 1.3266908e-07 4.3771922e-06 7.188747e-06 -1.1167932e-05 -390.66518 0 Loop time of 0.646527 on 1 procs for 915 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.665173625 -390.665180727 -390.665180727 Force two-norm initial, final = 0.0373559 1.68651e-08 Force max component initial, final = 0.0275824 1.3432e-08 Final line search alpha, max atom move = 1 1.3432e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54746 | 0.54746 | 0.54746 | 0.0 | 84.68 Neigh | 0.002517 | 0.002517 | 0.002517 | 0.0 | 0.39 Comm | 0.021512 | 0.021512 | 0.021512 | 0.0 | 3.33 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.15 Other | | 0.07392 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4991 -390.66368 -390.66368 2.8604199 -9.8264484 11.774409 6.6332992 -390.66368 0 5000 -390.66368 -390.66368 1.9649033 0.81063011 0.17102738 4.9130525 -390.66368 0 5100 -390.66368 -390.66368 -0.0091307062 -0.019091802 -0.021367984 0.013067667 -390.66368 0 5119 -390.66368 -390.66368 0.00088806413 -0.0097649121 0.005100667 0.0073284375 -390.66368 0 Loop time of 0.0982401 on 1 procs for 128 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.663679639 -390.663680433 -390.663680433 Force two-norm initial, final = 0.0202214 2.85076e-05 Force max component initial, final = 0.0141618 1.17451e-05 Final line search alpha, max atom move = 1 1.17451e-05 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08234 | 0.08234 | 0.08234 | 0.0 | 83.82 Neigh | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.97 Comm | 0.0032806 | 0.0032806 | 0.0032806 | 0.0 | 3.34 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Modify | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.14 Other | | 0.01149 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5119 -390.6618 -390.6618 12.150274 -6.1351034 15.975161 26.610764 -390.6618 0 5200 -390.66181 -390.66181 0.43176069 0.48223947 0.46743151 0.3456111 -390.66181 0 5300 -390.66181 -390.66181 0.0084812176 0.0063742616 0.0049916951 0.014077696 -390.66181 0 5400 -390.66181 -390.66181 -0.0049188385 -0.0034473587 -0.0077167883 -0.0035923686 -390.66181 0 5500 -390.66181 -390.66181 -0.016281974 -0.01770509 -0.012370304 -0.018770526 -390.66181 0 5600 -390.66181 -390.66181 -0.00087523861 -0.00036952561 -0.0011644642 -0.001091726 -390.66181 0 5700 -390.66181 -390.66181 -0.0026319321 -0.0021076799 -0.0041667379 -0.0016213785 -390.66181 0 5800 -390.66181 -390.66181 -0.00016151483 -5.3732218e-05 -0.00020397403 -0.00022683826 -390.66181 0 5872 -390.66181 -390.66181 1.1384323e-05 8.5261871e-05 4.0136866e-06 -5.5122587e-05 -390.66181 0 Loop time of 0.512961 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.661802061 -390.661809495 -390.661809495 Force two-norm initial, final = 0.039023 2.71782e-07 Force max component initial, final = 0.0320065 1.02554e-07 Final line search alpha, max atom move = 1 1.02554e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43298 | 0.43298 | 0.43298 | 0.0 | 84.41 Neigh | 0.0033753 | 0.0033753 | 0.0033753 | 0.0 | 0.66 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 3.37 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.14 Other | | 0.05842 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5872 -390.65957 -390.65957 12.508554 -5.6335868 16.479702 26.679546 -390.65957 0 5900 -390.65958 -390.65958 0.56743993 0.37257939 0.67979991 0.6499405 -390.65958 0 6000 -390.65958 -390.65958 -0.058963099 -0.0016207796 -0.14499231 -0.030276212 -390.65958 0 6100 -390.65958 -390.65958 0.00047661934 0.014785376 -0.01815472 0.0047992028 -390.65958 0 6200 -390.65958 -390.65958 -0.0032267264 0.002110742 -0.002212318 -0.0095786033 -390.65958 0 6292 -390.65958 -390.65958 -0.0022132061 -0.0023374947 -0.0021263105 -0.0021758131 -390.65958 0 Loop time of 0.30171 on 1 procs for 420 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.659566702 -390.659576419 -390.659576419 Force two-norm initial, final = 0.0394 4.64136e-06 Force max component initial, final = 0.0320895 2.8116e-06 Final line search alpha, max atom move = 1 2.8116e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25095 | 0.25095 | 0.25095 | 0.0 | 83.18 Neigh | 0.006041 | 0.006041 | 0.006041 | 0.0 | 2.00 Comm | 0.010359 | 0.010359 | 0.010359 | 0.0 | 3.43 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.14 Other | | 0.03385 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6292 -390.65701 -390.65701 10.496362 -5.0452545 12.607761 23.926578 -390.65701 0 6300 -390.65702 -390.65702 3.1605982 3.7650323 1.9171758 3.7995866 -390.65702 0 6400 -390.65702 -390.65702 -0.078880654 -0.11263577 -0.11951937 -0.0044868191 -390.65702 0 6500 -390.65702 -390.65702 -0.063132422 -0.13028626 0.0018835249 -0.060994527 -390.65702 0 6600 -390.65702 -390.65702 -0.0011430775 -0.0015382535 -0.00073908837 -0.0011518907 -390.65702 0 6700 -390.65702 -390.65702 -4.602316e-05 -0.00052140455 0.00028148521 0.00010184987 -390.65702 0 6800 -390.65702 -390.65702 -8.1979625e-08 5.0154033e-08 -2.3667452e-07 -5.941839e-08 -390.65702 0 6890 -390.65702 -390.65702 -5.9108894e-09 -6.1095411e-09 -5.6672699e-09 -5.9558571e-09 -390.65702 0 Loop time of 0.394032 on 1 procs for 598 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.657011116 -390.657018154 -390.657018154 Force two-norm initial, final = 0.033962 3.47573e-11 Force max component initial, final = 0.0287787 8.56057e-12 Final line search alpha, max atom move = 1 8.56057e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33361 | 0.33361 | 0.33361 | 0.0 | 84.66 Neigh | 0.0024667 | 0.0024667 | 0.0024667 | 0.0 | 0.63 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 3.37 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.14 Other | | 0.044 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6890 -390.65415 -390.65415 17.39253 -2.2306876 16.855167 37.55311 -390.65415 0 6900 -390.65416 -390.65416 3.6755082 6.0363569 4.6512047 0.33896285 -390.65416 0 7000 -390.65416 -390.65416 -0.8623175 -0.94134736 -1.0698242 -0.57578088 -390.65416 0 7100 -390.65416 -390.65416 0.058933115 0.054437047 0.047859494 0.074502805 -390.65416 0 7200 -390.65416 -390.65416 -0.023668408 -0.017560706 -0.038684456 -0.014760063 -390.65416 0 7283 -390.65416 -390.65416 -0.014194843 -0.013159089 -0.0057107568 -0.023714682 -390.65416 0 Loop time of 0.250015 on 1 procs for 393 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.654145979 -390.654164043 -390.654164043 Force two-norm initial, final = 0.051252 3.84024e-05 Force max component initial, final = 0.0451691 2.85237e-05 Final line search alpha, max atom move = 1 2.85237e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20648 | 0.20648 | 0.20648 | 0.0 | 82.59 Neigh | 0.0078986 | 0.0078986 | 0.0078986 | 0.0 | 3.16 Comm | 0.0086796 | 0.0086796 | 0.0086796 | 0.0 | 3.47 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.13 Other | | 0.02656 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7283 -390.65101 -390.65101 15.628269 -2.9497177 16.634603 33.199922 -390.65101 0 7300 -390.65103 -390.65103 -1.8688459 -1.9723892 -1.6174291 -2.0167195 -390.65103 0 7400 -390.65103 -390.65103 -1.7856809 -0.19776881 -1.5220488 -3.6372252 -390.65103 0 7500 -390.65103 -390.65103 0.015761331 -0.00146694 -0.0036853898 0.052436324 -390.65103 0 7600 -390.65103 -390.65103 0.032302203 0.020481136 0.020430549 0.055994923 -390.65103 0 7700 -390.65103 -390.65103 -0.0012881316 -0.0040835819 -0.00079326017 0.0010124472 -390.65103 0 7800 -390.65103 -390.65103 -0.0054528486 -0.0045656503 -0.006481818 -0.0053110776 -390.65103 0 7900 -390.65103 -390.65103 -4.1695465e-05 0.0001511406 -0.00012348649 -0.00015274051 -390.65103 0 8000 -390.65103 -390.65103 -2.0937703e-07 1.7150265e-06 -1.2711684e-06 -1.0719893e-06 -390.65103 0 8085 -390.65103 -390.65103 -1.0820162e-08 -1.3988587e-08 -1.4244689e-08 -4.2272082e-09 -390.65103 0 Loop time of 0.580318 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.651011912 -390.651030595 -390.651030595 Force two-norm initial, final = 0.0461323 4.28279e-11 Force max component initial, final = 0.0399338 1.71342e-11 Final line search alpha, max atom move = 1 1.71342e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48827 | 0.48827 | 0.48827 | 0.0 | 84.14 Neigh | 0.0047507 | 0.0047507 | 0.0047507 | 0.0 | 0.82 Comm | 0.019494 | 0.019494 | 0.019494 | 0.0 | 3.36 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.14 Other | | 0.06684 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8085 -390.64764 -390.64764 15.062478 -3.2693098 15.91008 32.546665 -390.64764 0 8100 -390.64765 -390.64765 -2.9815648 -3.2856787 -4.4810543 -1.1779616 -390.64765 0 8200 -390.64765 -390.64765 -0.25973751 -0.33315616 -0.16782108 -0.27823528 -390.64765 0 8300 -390.64765 -390.64765 0.091098432 0.16713988 0.13731061 -0.031155193 -390.64765 0 8400 -390.64765 -390.64765 0.011095443 -0.014291497 -0.031675693 0.079253519 -390.64765 0 8476 -390.64765 -390.64765 -0.010579153 -0.022256175 0.008819724 -0.018301009 -390.64765 0 Loop time of 0.275781 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.647638598 -390.64764947 -390.64764947 Force two-norm initial, final = 0.0450771 3.83379e-05 Force max component initial, final = 0.0391489 2.67719e-05 Final line search alpha, max atom move = 1 2.67719e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23185 | 0.23185 | 0.23185 | 0.0 | 84.07 Neigh | 0.0030141 | 0.0030141 | 0.0030141 | 0.0 | 1.09 Comm | 0.0093191 | 0.0093191 | 0.0093191 | 0.0 | 3.38 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.14 Other | | 0.03114 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8476 -390.64403 -390.64403 19.142817 0.43024621 16.635913 40.362293 -390.64403 0 8500 -390.64405 -390.64405 14.324179 12.507473 13.909969 16.555095 -390.64405 0 8600 -390.64405 -390.64405 4.153685 7.2031512 3.3548704 1.9030335 -390.64405 0 8700 -390.64405 -390.64405 0.062470162 0.063234501 0.082521841 0.041654144 -390.64405 0 8800 -390.64405 -390.64405 0.014548308 0.010257217 0.016979013 0.016408695 -390.64405 0 8900 -390.64405 -390.64405 -3.1823856e-05 5.9517156e-05 -0.00016655713 1.156841e-05 -390.64405 0 9000 -390.64405 -390.64405 -9.2849982e-07 -8.3832643e-08 -3.3314566e-07 -2.3685212e-06 -390.64405 0 9057 -390.64405 -390.64405 3.6598727e-08 1.4330112e-07 1.8697962e-08 -5.2202896e-08 -390.64405 0 Loop time of 0.415657 on 1 procs for 581 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.644026719 -390.644054877 -390.644054877 Force two-norm initial, final = 0.0541892 1.20376e-09 Force max component initial, final = 0.0485508 2.69648e-10 Final line search alpha, max atom move = 1 2.69648e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34565 | 0.34565 | 0.34565 | 0.0 | 83.16 Neigh | 0.0093312 | 0.0093312 | 0.0093312 | 0.0 | 2.24 Comm | 0.01398 | 0.01398 | 0.01398 | 0.0 | 3.36 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.14 Other | | 0.04598 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9057 -390.64025 -390.64025 18.703403 1.0097906 15.912865 39.187552 -390.64025 0 9100 -390.64026 -390.64026 -0.25652958 -0.3241638 -0.24984013 -0.1955848 -390.64026 0 9200 -390.64026 -390.64026 -0.3859113 -0.3442579 -0.83471569 0.021239695 -390.64026 0 9300 -390.64026 -390.64026 -0.0048645134 -0.15709597 -0.010761213 0.15326364 -390.64026 0 9395 -390.64026 -390.64026 0.028625762 0.02786818 0.030921797 0.02708731 -390.64026 0 Loop time of 0.256115 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.640249096 -390.640264147 -390.640264147 Force two-norm initial, final = 0.05248 6.13919e-05 Force max component initial, final = 0.0471392 3.71968e-05 Final line search alpha, max atom move = 1 3.71968e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21456 | 0.21456 | 0.21456 | 0.0 | 83.78 Neigh | 0.0035377 | 0.0035377 | 0.0035377 | 0.0 | 1.38 Comm | 0.0085182 | 0.0085182 | 0.0085182 | 0.0 | 3.33 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.14 Other | | 0.02907 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9395 -390.63627 -390.63627 23.72344 5.2167175 17.828926 48.124678 -390.63627 0 9400 -390.63629 -390.63629 -30.144919 -51.151524 -60.167587 20.884352 -390.63629 0 9500 -390.63631 -390.63631 2.8252124 2.3488077 2.6618727 3.4649568 -390.63631 0 9600 -390.63631 -390.63631 0.099799272 0.096379568 0.20193852 0.0010797268 -390.63631 0 9700 -390.63631 -390.63631 -0.10678416 -0.088160147 -0.091560382 -0.14063195 -390.63631 0 9800 -390.63631 -390.63631 0.00033309697 0.00028605154 0.00072091452 -7.675165e-06 -390.63631 0 9900 -390.63631 -390.63631 4.6019518e-05 -0.00016033187 0.00020199637 9.6394059e-05 -390.63631 0 10000 -390.63631 -390.63631 2.9562708e-06 -1.0368502e-05 1.4363788e-05 4.8735264e-06 -390.63631 0 10100 -390.63631 -390.63631 -3.1099011e-08 -5.3833183e-08 -1.1728455e-08 -2.7735395e-08 -390.63631 0 10171 -390.63631 -390.63631 -9.6189973e-09 -2.9077838e-08 -9.6015782e-08 9.6236628e-08 -390.63631 0 Loop time of 0.529532 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.636273291 -390.636308069 -390.636308069 Force two-norm initial, final = 0.0641734 1.67607e-10 Force max component initial, final = 0.0578909 1.15764e-10 Final line search alpha, max atom move = 1 1.15764e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44285 | 0.44285 | 0.44285 | 0.0 | 83.63 Neigh | 0.0099363 | 0.0099363 | 0.0099363 | 0.0 | 1.88 Comm | 0.017871 | 0.017871 | 0.017871 | 0.0 | 3.37 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.14 Other | | 0.05796 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14581 Ave neighs/atom = 125.698 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10171 -390.63219 -390.63219 17.249034 2.3301295 13.979545 35.437428 -390.63219 0 10200 -390.63221 -390.63221 1.4423601 1.1240531 1.5882594 1.6147677 -390.63221 0 10300 -390.63221 -390.63221 0.0029860135 -0.049048583 -0.036124699 0.094131323 -390.63221 0 10400 -390.63221 -390.63221 0.0020405949 0.0027995724 0.08711011 -0.083787898 -390.63221 0 10500 -390.63221 -390.63221 0.0046097995 -0.0013090097 0.001866487 0.013271921 -390.63221 0 10600 -390.63221 -390.63221 -0.0051667295 -0.0036559702 -0.0090084665 -0.0028357518 -390.63221 0 10700 -390.63221 -390.63221 -0.013317735 -0.014082249 -0.019622125 -0.0062488303 -390.63221 0 10800 -390.63221 -390.63221 -0.0048661732 -0.0046023529 -0.0044102318 -0.0055859347 -390.63221 0 10900 -390.63221 -390.63221 0.010046766 0.020337285 0.011117769 -0.0013147551 -390.63221 0 11000 -390.63221 -390.63221 0.0019519833 0.0027884812 0.0014252936 0.0016421749 -390.63221 0 11015 -390.63221 -390.63221 -0.00010417298 -0.00015261838 -5.0748515e-05 -0.00010915203 -390.63221 0 Loop time of 0.590248 on 1 procs for 844 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.632185038 -390.632208706 -390.632208706 Force two-norm initial, final = 0.047307 8.30285e-07 Force max component initial, final = 0.0426304 2.69818e-07 Final line search alpha, max atom move = 1 2.69818e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49555 | 0.49555 | 0.49555 | 0.0 | 83.96 Neigh | 0.0080795 | 0.0080795 | 0.0080795 | 0.0 | 1.37 Comm | 0.019742 | 0.019742 | 0.019742 | 0.0 | 3.34 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.14 Other | | 0.06587 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11015 -390.62798 -390.62798 20.034986 4.9608286 13.746197 41.397931 -390.62798 0 11100 -390.628 -390.628 -1.3967858 0.75024784 -1.8639307 -3.0766744 -390.628 0 11200 -390.628 -390.628 -0.51465044 -0.53816352 -0.24709757 -0.75869022 -390.628 0 11300 -390.628 -390.628 0.0027389244 -0.0058728782 0.0093330723 0.0047565792 -390.628 0 11400 -390.628 -390.628 -0.0034262771 -0.00043911203 -0.0014696203 -0.008370099 -390.628 0 11500 -390.628 -390.628 2.8121888e-05 -0.00012456806 -0.00015323148 0.0003621652 -390.628 0 11575 -390.628 -390.628 -4.9732932e-05 -7.8554085e-05 3.6966034e-05 -0.00010761074 -390.628 0 Loop time of 0.411385 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.627977136 -390.627996778 -390.627996778 Force two-norm initial, final = 0.0544428 1.68636e-07 Force max component initial, final = 0.0498024 1.29456e-07 Final line search alpha, max atom move = 1 1.29456e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34196 | 0.34196 | 0.34196 | 0.0 | 83.12 Neigh | 0.0085497 | 0.0085497 | 0.0085497 | 0.0 | 2.08 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 3.40 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.14 Other | | 0.04621 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11575 -390.62366 -390.62366 29.349409 11.753287 18.300152 57.994788 -390.62366 0 11600 -390.62369 -390.62369 -4.2328917 -5.4611237 1.3283371 -8.5658884 -390.62369 0 11700 -390.6237 -390.6237 0.33237202 0.49411097 0.30541608 0.197589 -390.6237 0 11800 -390.6237 -390.6237 0.075278122 0.25503363 -0.0048950729 -0.024304187 -390.6237 0 11900 -390.6237 -390.6237 -0.032252993 -0.10626321 0.015412235 -0.0059080006 -390.6237 0 12000 -390.6237 -390.6237 0.015508485 0.021983225 0.0021041962 0.022438035 -390.6237 0 12100 -390.6237 -390.6237 0.0075273681 0.0038794354 0.012752997 0.005949672 -390.6237 0 12200 -390.6237 -390.6237 0.0047145567 0.0078385612 0.0025014862 0.0038036227 -390.6237 0 12300 -390.6237 -390.6237 0.00060746531 0.00053991659 0.00027880223 0.0010036771 -390.6237 0 12400 -390.6237 -390.6237 -0.00011949194 -0.00012807292 -0.00011723364 -0.00011316925 -390.6237 0 12500 -390.6237 -390.6237 2.4081065e-07 2.0282066e-07 3.5394112e-07 1.6567016e-07 -390.6237 0 12549 -390.6237 -390.6237 2.6834884e-08 3.8469689e-08 2.5583377e-08 1.6451587e-08 -390.6237 0 Loop time of 0.674464 on 1 procs for 974 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.623659158 -390.623696117 -390.623696117 Force two-norm initial, final = 0.0769854 6.66109e-11 Force max component initial, final = 0.0697707 4.62826e-11 Final line search alpha, max atom move = 1 4.62826e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56537 | 0.56537 | 0.56537 | 0.0 | 83.83 Neigh | 0.010614 | 0.010614 | 0.010614 | 0.0 | 1.57 Comm | 0.022625 | 0.022625 | 0.022625 | 0.0 | 3.35 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.14 Other | | 0.07473 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12549 -390.61928 -390.61928 28.069136 7.7534067 19.334559 57.119442 -390.61928 0 12600 -390.61932 -390.61932 -0.33739278 -1.0018932 -0.45882353 0.44853844 -390.61932 0 12700 -390.61932 -390.61932 -0.79811885 -0.95816443 -0.62508198 -0.81111015 -390.61932 0 12800 -390.61932 -390.61932 -0.02811616 -0.029222859 -0.042871252 -0.012254369 -390.61932 0 12900 -390.61932 -390.61932 -0.026274029 -0.03072911 -0.028175579 -0.019917399 -390.61932 0 13000 -390.61932 -390.61932 0.014388604 0.026007379 0.0057380044 0.011420428 -390.61932 0 13100 -390.61932 -390.61932 0.026471512 0.020631995 0.025005759 0.033776783 -390.61932 0 13200 -390.61932 -390.61932 0.0073734419 0.0019706418 0.011481852 0.0086678315 -390.61932 0 13205 -390.61932 -390.61932 -0.0083154044 -0.011718871 -0.006944248 -0.0062830942 -390.61932 0 Loop time of 0.440805 on 1 procs for 656 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.619278832 -390.619321631 -390.619321631 Force two-norm initial, final = 0.0755871 2.51443e-05 Force max component initial, final = 0.0687198 1.40994e-05 Final line search alpha, max atom move = 1 1.40994e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36644 | 0.36644 | 0.36644 | 0.0 | 83.13 Neigh | 0.010613 | 0.010613 | 0.010613 | 0.0 | 2.41 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 3.38 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.14 Other | | 0.04783 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13205 -390.61485 -390.61485 29.886316 12.688536 17.65316 59.317251 -390.61485 0 13300 -390.61489 -390.61489 -1.4552994 -3.1889188 -1.2168679 0.039888526 -390.61489 0 13400 -390.6149 -390.6149 0.0062401984 -0.082970584 0.056750689 0.04494049 -390.6149 0 13500 -390.6149 -390.6149 -0.044338527 -0.02645293 -0.11426645 0.0077037957 -390.6149 0 13600 -390.6149 -390.6149 0.0075931898 0.0085234889 0.0077261179 0.0065299624 -390.6149 0 13700 -390.6149 -390.6149 0.0022036851 0.0075702946 -1.5984628e-05 -0.00094325467 -390.6149 0 13760 -390.6149 -390.6149 0.0010487936 0.0014894561 0.00076500208 0.00089192274 -390.6149 0 Loop time of 0.371151 on 1 procs for 555 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.614854427 -390.614895227 -390.614895227 Force two-norm initial, final = 0.078471 4.13493e-06 Force max component initial, final = 0.0713662 1.79207e-06 Final line search alpha, max atom move = 1 1.79207e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31173 | 0.31173 | 0.31173 | 0.0 | 83.99 Neigh | 0.0056682 | 0.0056682 | 0.0056682 | 0.0 | 1.53 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 3.34 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.14 Other | | 0.04076 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13760 -390.6104 -390.6104 25.729775 11.178577 15.919807 50.09094 -390.6104 0 13800 -390.61043 -390.61043 -1.0930767 -1.62143 0.37831294 -2.036113 -390.61043 0 13900 -390.61043 -390.61043 -1.9860685 -1.3387669 -2.3862377 -2.2332008 -390.61043 0 14000 -390.61043 -390.61043 0.096373531 0.00069167111 0.067148476 0.22128044 -390.61043 0 14100 -390.61043 -390.61043 0.046594935 -0.05278784 0.17811494 0.014457699 -390.61043 0 14200 -390.61043 -390.61043 0.0047815576 -0.002169332 0.0085886538 0.007925351 -390.61043 0 14253 -390.61043 -390.61043 -0.026467955 -0.0065415996 -0.019718652 -0.053143615 -390.61043 0 Loop time of 0.334706 on 1 procs for 493 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.610397864 -390.610433366 -390.610433366 Force two-norm initial, final = 0.0665971 6.88863e-05 Force max component initial, final = 0.0602675 6.39393e-05 Final line search alpha, max atom move = 1 6.39393e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27775 | 0.27775 | 0.27775 | 0.0 | 82.98 Neigh | 0.0088761 | 0.0088761 | 0.0088761 | 0.0 | 2.65 Comm | 0.01145 | 0.01145 | 0.01145 | 0.0 | 3.42 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.15 Other | | 0.03603 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14253 -390.60593 -390.60593 24.125389 12.435894 13.253084 46.687189 -390.60593 0 14300 -390.60597 -390.60597 1.1703809 1.3064495 1.0074022 1.1972909 -390.60597 0 14400 -390.60597 -390.60597 0.091535188 0.17487574 -0.049229672 0.1489595 -390.60597 0 14500 -390.60597 -390.60597 0.0093981155 0.010881022 -0.0012490334 0.018562358 -390.60597 0 14556 -390.60597 -390.60597 0.029890641 0.026915759 0.01693631 0.045819854 -390.60597 0 Loop time of 0.210562 on 1 procs for 303 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.605932538 -390.605968191 -390.605968191 Force two-norm initial, final = 0.0620479 9.61641e-05 Force max component initial, final = 0.0561743 5.51301e-05 Final line search alpha, max atom move = 1 5.51301e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17191 | 0.17191 | 0.17191 | 0.0 | 81.64 Neigh | 0.0082693 | 0.0082693 | 0.0082693 | 0.0 | 3.93 Comm | 0.0073066 | 0.0073066 | 0.0073066 | 0.0 | 3.47 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.14 Other | | 0.02273 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14556 -390.60148 -390.60148 24.044236 13.570544 13.257323 45.304841 -390.60148 0 14600 -390.60151 -390.60151 -1.4826338 -0.41700319 -4.1325387 0.10164053 -390.60151 0 14700 -390.60152 -390.60152 0.70421623 1.6244692 0.57965563 -0.091476171 -390.60152 0 14800 -390.60152 -390.60152 -0.033854907 -0.0030341146 -0.063156384 -0.035374223 -390.60152 0 14900 -390.60152 -390.60152 -0.02299311 -0.056608981 -0.044457056 0.032086707 -390.60152 0 15000 -390.60152 -390.60152 -0.017393604 -0.03455415 -0.024159668 0.0065330048 -390.60152 0 15100 -390.60152 -390.60152 -0.0014598218 -0.0012457484 -0.0012184937 -0.0019152233 -390.60152 0 15112 -390.60152 -390.60152 -0.0037674693 -0.0070858289 0.0016101878 -0.0058267667 -390.60152 0 Loop time of 0.391057 on 1 procs for 556 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.601484137 -390.601517643 -390.601517643 Force two-norm initial, final = 0.0607507 1.15045e-05 Force max component initial, final = 0.0545135 8.52642e-06 Final line search alpha, max atom move = 1 8.52642e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32547 | 0.32547 | 0.32547 | 0.0 | 83.23 Neigh | 0.0079043 | 0.0079043 | 0.0079043 | 0.0 | 2.02 Comm | 0.013718 | 0.013718 | 0.013718 | 0.0 | 3.51 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.15 Other | | 0.04325 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15112 -390.59707 -390.59707 26.111684 17.966729 12.459015 47.909307 -390.59707 0 15200 -390.5971 -390.5971 3.8859727 5.8983925 1.6467964 4.1127291 -390.5971 0 15300 -390.5971 -390.5971 -0.70128679 -0.12247454 -0.95594825 -1.0254376 -390.5971 0 15400 -390.5971 -390.5971 -0.017540293 0.011091874 -0.070795229 0.0070824767 -390.5971 0 15500 -390.5971 -390.5971 -0.0055162085 -0.017177307 -0.0046964966 0.0053251777 -390.5971 0 15600 -390.5971 -390.5971 -0.014691212 0.0012376654 -0.015182602 -0.030128698 -390.5971 0 15700 -390.5971 -390.5971 -0.0036346651 -0.0053296648 -0.003646005 -0.0019283255 -390.5971 0 15800 -390.5971 -390.5971 -0.016126568 -0.03021687 -0.011259172 -0.006903661 -390.5971 0 15900 -390.5971 -390.5971 -0.0012596631 0.00040462667 -0.0017132925 -0.0024703235 -390.5971 0 16000 -390.5971 -390.5971 -0.0037334206 -0.0044441019 -0.003200807 -0.003555353 -390.5971 0 16011 -390.5971 -390.5971 0.00080023038 0.00043307582 0.00086795404 0.0010996613 -390.5971 0 Loop time of 0.623819 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.597066947 -390.597103573 -390.597103573 Force two-norm initial, final = 0.065109 3.80157e-06 Force max component initial, final = 0.05765 1.32323e-06 Final line search alpha, max atom move = 1 1.32323e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52412 | 0.52412 | 0.52412 | 0.0 | 84.02 Neigh | 0.0093181 | 0.0093181 | 0.0093181 | 0.0 | 1.49 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 3.34 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.14 Other | | 0.06848 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16011 -390.59271 -390.59271 26.328958 19.141017 12.588076 47.257779 -390.59271 0 16100 -390.59274 -390.59274 1.1489045 1.430929 1.5777046 0.43807992 -390.59274 0 16200 -390.59274 -390.59274 0.26244198 0.40523029 0.13769408 0.24440156 -390.59274 0 16300 -390.59274 -390.59274 -0.11168693 -0.10824317 -0.16881562 -0.058002016 -390.59274 0 16400 -390.59274 -390.59274 0.089475873 0.090486744 0.063052225 0.11488865 -390.59274 0 16500 -390.59274 -390.59274 -0.014963946 -0.017515869 -0.0069515652 -0.020424404 -390.59274 0 16600 -390.59274 -390.59274 0.00019567207 0.00022861315 -2.2868542e-05 0.00038127161 -390.59274 0 16633 -390.59274 -390.59274 0.00014511146 0.00018579628 0.00022708047 2.245763e-05 -390.59274 0 Loop time of 0.461235 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.592707687 -390.592741496 -390.592741496 Force two-norm initial, final = 0.0648395 3.95654e-07 Force max component initial, final = 0.0568686 2.7328e-07 Final line search alpha, max atom move = 1 2.7328e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37759 | 0.37759 | 0.37759 | 0.0 | 81.87 Neigh | 0.016032 | 0.016032 | 0.016032 | 0.0 | 3.48 Comm | 0.015943 | 0.015943 | 0.015943 | 0.0 | 3.46 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.14 Other | | 0.05091 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16633 -390.58841 -390.58841 27.389059 22.045716 12.352008 47.769452 -390.58841 0 16700 -390.58845 -390.58845 0.67149997 0.44991929 0.91997132 0.6446093 -390.58845 0 16800 -390.58845 -390.58845 0.077738677 0.023615363 0.26224411 -0.052643444 -390.58845 0 16900 -390.58845 -390.58845 0.010996006 0.043434169 -0.0079423857 -0.0025037642 -390.58845 0 17000 -390.58845 -390.58845 -0.094238672 -0.12455194 -0.10099798 -0.057166088 -390.58845 0 17100 -390.58845 -390.58845 -5.6694029e-05 0.00032654158 -0.00053955121 4.2927548e-05 -390.58845 0 17200 -390.58845 -390.58845 -8.5514918e-08 1.1900026e-06 1.4364992e-06 -2.8830465e-06 -390.58845 0 17300 -390.58845 -390.58845 -4.5510682e-08 -1.0013538e-07 -2.3159617e-08 -1.3237046e-08 -390.58845 0 17339 -390.58845 -390.58845 -9.6933186e-10 -1.0430548e-09 -3.5309076e-10 -1.51185e-09 -390.58845 0 Loop time of 0.493252 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.58841171 -390.588447062 -390.588447062 Force two-norm initial, final = 0.0666462 3.36293e-12 Force max component initial, final = 0.0574869 1.81938e-12 Final line search alpha, max atom move = 1 1.81938e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40785 | 0.40785 | 0.40785 | 0.0 | 82.69 Neigh | 0.014299 | 0.014299 | 0.014299 | 0.0 | 2.90 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 3.40 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.13 Other | | 0.05355 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17339 -390.5842 -390.5842 27.721165 24.08701 11.976895 47.099591 -390.5842 0 17400 -390.58423 -390.58423 -0.68178498 -1.5343368 -0.64447439 0.13345628 -390.58423 0 17500 -390.58424 -390.58424 5.6513586 4.091263 7.6705247 5.192288 -390.58424 0 17600 -390.58424 -390.58424 -0.0058855053 0.04547374 -0.08876738 0.025637124 -390.58424 0 17700 -390.58424 -390.58424 0.035915916 0.040007444 0.030523069 0.037217236 -390.58424 0 17800 -390.58424 -390.58424 0.0011171339 -0.0026073035 -0.0047413037 0.010700009 -390.58424 0 17900 -390.58424 -390.58424 0.0009084667 0.00025690819 0.0016865234 0.00078196855 -390.58424 0 18000 -390.58424 -390.58424 0.00063753963 0.0008423037 0.0012172089 -0.00014689371 -390.58424 0 18100 -390.58424 -390.58424 2.3860393e-06 7.1716219e-06 5.2550646e-06 -5.2685686e-06 -390.58424 0 18161 -390.58424 -390.58424 -4.1594998e-07 2.8805203e-07 -3.4517141e-07 -1.1907305e-06 -390.58424 0 Loop time of 0.602064 on 1 procs for 822 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.584200898 -390.584235625 -390.584235625 Force two-norm initial, final = 0.0667962 1.99798e-09 Force max component initial, final = 0.0566834 1.43302e-09 Final line search alpha, max atom move = 1 1.43302e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50012 | 0.50012 | 0.50012 | 0.0 | 83.07 Neigh | 0.013272 | 0.013272 | 0.013272 | 0.0 | 2.20 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 3.40 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.14 Other | | 0.0672 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18161 -390.58009 -390.58009 29.036694 25.972349 12.159493 48.978239 -390.58009 0 18200 -390.58012 -390.58012 2.4539176 0.94472597 2.0628136 4.3542133 -390.58012 0 18300 -390.58013 -390.58013 -0.45980869 -0.4321661 -0.33206535 -0.61519463 -390.58013 0 18400 -390.58013 -390.58013 0.030860113 0.037171955 0.045599544 0.0098088393 -390.58013 0 18451 -390.58013 -390.58013 -0.0045698317 -0.0091164658 0.00024407021 -0.0048370995 -390.58013 0 Loop time of 0.220997 on 1 procs for 290 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.580091595 -390.580128189 -390.580128189 Force two-norm initial, final = 0.0698307 4.50716e-05 Force max component initial, final = 0.0589474 1.22118e-05 Final line search alpha, max atom move = 1 1.22118e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17508 | 0.17508 | 0.17508 | 0.0 | 79.22 Neigh | 0.014159 | 0.014159 | 0.014159 | 0.0 | 6.41 Comm | 0.007864 | 0.007864 | 0.007864 | 0.0 | 3.56 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.13 Other | | 0.02353 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18451 -390.5761 -390.5761 31.078577 29.231641 12.395094 51.608996 -390.5761 0 18500 -390.57614 -390.57614 0.91516034 -1.1988273 -2.5101399 6.4544481 -390.57614 0 18600 -390.57614 -390.57614 -0.32676872 -0.54537955 -0.47809447 0.04316785 -390.57614 0 18700 -390.57614 -390.57614 0.51047347 0.56515488 0.59183798 0.37442753 -390.57614 0 18800 -390.57614 -390.57614 -0.021510653 -0.015369871 -0.022574037 -0.026588051 -390.57614 0 18838 -390.57614 -390.57614 0.00065347163 0.003501523 -0.0028074585 0.0012663504 -390.57614 0 Loop time of 0.285919 on 1 procs for 387 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.576101046 -390.576139569 -390.576139569 Force two-norm initial, final = 0.0745303 7.93777e-06 Force max component initial, final = 0.0621169 4.21452e-06 Final line search alpha, max atom move = 1 4.21452e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23086 | 0.23086 | 0.23086 | 0.0 | 80.74 Neigh | 0.013648 | 0.013648 | 0.013648 | 0.0 | 4.77 Comm | 0.010027 | 0.010027 | 0.010027 | 0.0 | 3.51 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.14 Other | | 0.03092 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18838 -390.57223 -390.57223 32.411638 30.546251 13.94392 52.744743 -390.57223 0 18900 -390.57226 -390.57226 6.554248 8.0710441 8.1367184 3.4549814 -390.57226 0 19000 -390.57226 -390.57226 0.030028277 0.012745555 0.032129537 0.045209738 -390.57226 0 19100 -390.57226 -390.57226 0.078905407 -0.071347606 0.098229982 0.20983385 -390.57226 0 19190 -390.57226 -390.57226 -0.0024299348 0.014059785 0.0073161662 -0.028665756 -390.57226 0 Loop time of 0.256114 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.572232408 -390.572264365 -390.572264365 Force two-norm initial, final = 0.076839 4.15004e-05 Force max component initial, final = 0.0634865 3.45031e-05 Final line search alpha, max atom move = 1 3.45031e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20699 | 0.20699 | 0.20699 | 0.0 | 80.82 Neigh | 0.012356 | 0.012356 | 0.012356 | 0.0 | 4.82 Comm | 0.0088356 | 0.0088356 | 0.0088356 | 0.0 | 3.45 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.12 Other | | 0.02754 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19190 -390.56849 -390.56849 34.922113 35.718962 12.80433 56.243048 -390.56849 0 19200 -390.56851 -390.56851 -6.7712243 -5.8018188 -2.4130994 -12.098755 -390.56851 0 19300 -390.56852 -390.56852 -0.10617282 -0.14629328 -0.10111067 -0.071114524 -390.56852 0 19400 -390.56852 -390.56852 -0.0021877462 -0.03950017 0.0079139705 0.025022961 -390.56852 0 19500 -390.56852 -390.56852 -0.12578572 -0.12115222 -0.12456101 -0.13164394 -390.56852 0 19600 -390.56852 -390.56852 -0.00055912132 -0.00098297416 -0.00056871831 -0.00012567149 -390.56852 0 19700 -390.56852 -390.56852 0.00021755062 -0.0013877734 -0.0002833277 0.0023237529 -390.56852 0 19800 -390.56852 -390.56852 0.00076047966 0.00079429509 0.00061279761 0.00087434628 -390.56852 0 19900 -390.56852 -390.56852 -6.494631e-06 -3.525207e-06 -1.3084987e-05 -2.8736992e-06 -390.56852 0 20000 -390.56852 -390.56852 -2.8008535e-08 -1.6897589e-07 2.2191025e-07 -1.3695996e-07 -390.56852 0 20100 -390.56852 -390.56852 -5.8880326e-10 5.6548756e-09 -4.141269e-09 -3.2800164e-09 -390.56852 0 20200 -390.56852 -390.56852 -1.0204626e-09 4.3594536e-09 5.7855257e-09 -1.3206367e-08 -390.56852 0 20300 -390.56852 -390.56852 6.9413762e-09 7.7267178e-09 7.4872092e-09 5.6102015e-09 -390.56852 0 20310 -390.56852 -390.56852 -1.0218389e-08 -1.4399089e-08 -1.1048411e-08 -5.207666e-09 -390.56852 0 Loop time of 0.795566 on 1 procs for 1120 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.568486892 -390.568518726 -390.568518726 Force two-norm initial, final = 0.0833565 2.28116e-11 Force max component initial, final = 0.067699 1.7332e-11 Final line search alpha, max atom move = 1 1.7332e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66417 | 0.66417 | 0.66417 | 0.0 | 83.48 Neigh | 0.01394 | 0.01394 | 0.01394 | 0.0 | 1.75 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 3.39 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.14 Other | | 0.08911 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20310 -390.56487 -390.56487 33.589279 35.550943 12.588634 52.628259 -390.56487 0 20400 -390.5649 -390.5649 -1.339982 -1.844377 -1.020511 -1.155058 -390.5649 0 20500 -390.5649 -390.5649 -2.3662969 -5.2488979 -0.38704085 -1.4629521 -390.5649 0 20600 -390.5649 -390.5649 0.16307656 0.15855678 0.26638572 0.064287183 -390.5649 0 20700 -390.5649 -390.5649 -0.0027561142 0.013949509 -0.0064633923 -0.01575446 -390.5649 0 20800 -390.5649 -390.5649 0.0022681578 -0.0019779352 0.0011395728 0.0076428358 -390.5649 0 20869 -390.5649 -390.5649 -0.00099568151 0.00030971418 -0.00291986 -0.00037689872 -390.5649 0 Loop time of 0.402306 on 1 procs for 559 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.564873218 -390.564903816 -390.564903816 Force two-norm initial, final = 0.0794489 6.39685e-06 Force max component initial, final = 0.0633492 3.51489e-06 Final line search alpha, max atom move = 1 3.51489e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3302 | 0.3302 | 0.3302 | 0.0 | 82.08 Neigh | 0.013607 | 0.013607 | 0.013607 | 0.0 | 3.38 Comm | 0.013858 | 0.013858 | 0.013858 | 0.0 | 3.44 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.13 Other | | 0.04402 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20869 -390.56141 -390.56141 33.772138 36.413755 12.941884 51.960774 -390.56141 0 20900 -390.56145 -390.56145 -2.2411066 -3.1330613 1.2203228 -4.8105813 -390.56145 0 21000 -390.56145 -390.56145 0.51919021 0.53073081 0.52309536 0.50374447 -390.56145 0 21100 -390.56145 -390.56145 -0.027351554 0.074709952 -0.11469594 -0.042068671 -390.56145 0 21200 -390.56145 -390.56145 0.08966089 0.037501475 0.022030383 0.20945081 -390.56145 0 21300 -390.56145 -390.56145 0.00022953591 0.001412606 -0.00015136876 -0.00057262949 -390.56145 0 21400 -390.56145 -390.56145 2.2594724e-06 1.1611468e-05 -2.3867804e-06 -2.4462706e-06 -390.56145 0 21500 -390.56145 -390.56145 3.2810796e-06 3.3206869e-06 3.8863203e-06 2.6362318e-06 -390.56145 0 21600 -390.56145 -390.56145 -8.6112098e-10 2.4812116e-09 1.715996e-10 -5.2361742e-09 -390.56145 0 21700 -390.56145 -390.56145 3.5508116e-09 7.2425832e-09 7.5274409e-10 2.6571077e-09 -390.56145 0 21766 -390.56145 -390.56145 -2.5197218e-10 -3.0633007e-11 -2.5577967e-10 -4.6950388e-10 -390.56145 0 Loop time of 0.627661 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.561414341 -390.561449701 -390.561449701 Force two-norm initial, final = 0.0793618 1.33863e-12 Force max component initial, final = 0.0625472 5.65161e-13 Final line search alpha, max atom move = 1 5.65161e-13 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52104 | 0.52104 | 0.52104 | 0.0 | 83.01 Neigh | 0.015426 | 0.015426 | 0.015426 | 0.0 | 2.46 Comm | 0.021203 | 0.021203 | 0.021203 | 0.0 | 3.38 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.14 Other | | 0.06889 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21766 -390.55814 -390.55814 33.55437 35.820385 12.642709 52.200016 -390.55814 0 21800 -390.55817 -390.55817 1.7827436 4.4815082 0.59683677 0.26988569 -390.55817 0 21900 -390.55818 -390.55818 -2.5125714 -1.4911531 -0.35691464 -5.6896465 -390.55818 0 22000 -390.55818 -390.55818 0.51087807 0.51482495 0.07898237 0.9388269 -390.55818 0 22100 -390.55818 -390.55818 0.07883567 0.070245309 0.064596174 0.10166553 -390.55818 0 22200 -390.55818 -390.55818 -0.016411133 -0.055749395 -0.0037875523 0.010303548 -390.55818 0 22300 -390.55818 -390.55818 -0.0030324836 -0.0043361399 -0.0032888741 -0.0014724367 -390.55818 0 22317 -390.55818 -390.55818 0.0024936819 -0.00011019904 0.00064064575 0.0069505991 -390.55818 0 Loop time of 0.41915 on 1 procs for 551 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.558136997 -390.55818088 -390.55818088 Force two-norm initial, final = 0.0791283 8.90409e-06 Force max component initial, final = 0.0628382 8.36749e-06 Final line search alpha, max atom move = 1 8.36749e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34013 | 0.34013 | 0.34013 | 0.0 | 81.15 Neigh | 0.017553 | 0.017553 | 0.017553 | 0.0 | 4.19 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 3.48 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.14 Other | | 0.04619 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22317 -390.55509 -390.55509 37.425298 39.183862 15.179575 57.912457 -390.55509 0 22400 -390.55513 -390.55513 -6.1790822 1.7127234 -7.9170835 -12.332886 -390.55513 0 22500 -390.55513 -390.55513 0.52438177 0.094568437 1.2440711 0.23450576 -390.55513 0 22600 -390.55513 -390.55513 0.023995657 0.040193917 -0.052582792 0.084375846 -390.55513 0 22700 -390.55513 -390.55513 -0.0017946136 -0.0057889368 -0.0035205008 0.0039255969 -390.55513 0 22800 -390.55513 -390.55513 -0.0035362363 0.0043114942 0.0017839035 -0.016704106 -390.55513 0 22900 -390.55513 -390.55513 -0.0045660952 -0.0041023439 -0.0055649759 -0.0040309658 -390.55513 0 22998 -390.55513 -390.55513 0.0005755909 0.0012517807 0.0013262072 -0.00085121512 -390.55513 0 Loop time of 0.47769 on 1 procs for 681 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.555089351 -390.555131298 -390.555131298 Force two-norm initial, final = 0.0877767 2.44794e-06 Force max component initial, final = 0.0697213 1.59679e-06 Final line search alpha, max atom move = 1 1.59679e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39439 | 0.39439 | 0.39439 | 0.0 | 82.56 Neigh | 0.013784 | 0.013784 | 0.013784 | 0.0 | 2.89 Comm | 0.016223 | 0.016223 | 0.016223 | 0.0 | 3.40 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.13 Other | | 0.05254 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22998 -390.55225 -390.55225 38.774054 42.512094 15.168612 58.641456 -390.55225 0 23000 -390.55225 -390.55225 -9.3001538 -7.6531207 -11.048577 -9.1987634 -390.55225 0 23100 -390.55228 -390.55228 -0.96068265 -1.7069419 -0.701392 -0.47371408 -390.55228 0 23200 -390.55228 -390.55228 0.79624896 0.57954922 1.1159445 0.69325317 -390.55228 0 23300 -390.55228 -390.55228 -0.0048822992 -0.028504541 -0.011721634 0.025579278 -390.55228 0 23378 -390.55228 -390.55228 0.0072185663 0.0083445094 -0.0013661432 0.014677333 -390.55228 0 Loop time of 0.283764 on 1 procs for 380 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.552249562 -390.552284022 -390.552284022 Force two-norm initial, final = 0.0906524 3.02922e-05 Force max component initial, final = 0.0706036 1.76715e-05 Final line search alpha, max atom move = 1 1.76715e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23623 | 0.23623 | 0.23623 | 0.0 | 83.25 Neigh | 0.0053658 | 0.0053658 | 0.0053658 | 0.0 | 1.89 Comm | 0.0095663 | 0.0095663 | 0.0095663 | 0.0 | 3.37 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.13 Other | | 0.03214 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23378 -390.54962 -390.54962 38.616297 47.218924 13.333625 55.296343 -390.54962 0 23400 -390.54964 -390.54964 -6.4715277 -2.3241757 -4.1520121 -12.938395 -390.54964 0 23500 -390.54965 -390.54965 -0.14860117 -0.24644056 -0.025982973 -0.17337996 -390.54965 0 23600 -390.54965 -390.54965 0.25010118 -0.61829215 0.72111285 0.64748286 -390.54965 0 23700 -390.54965 -390.54965 0.050219498 0.065657731 -0.0046994612 0.089700224 -390.54965 0 23800 -390.54965 -390.54965 0.026072755 0.0089131422 0.025601721 0.043703401 -390.54965 0 23900 -390.54965 -390.54965 0.00042296445 -0.0025057164 0.008688548 -0.0049139382 -390.54965 0 24000 -390.54965 -390.54965 0.00035336122 0.00020298806 -0.0023287718 0.0031858674 -390.54965 0 24006 -390.54965 -390.54965 -0.0058744077 -0.0036791108 -0.0079154081 -0.0060287042 -390.54965 0 Loop time of 0.453928 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549619002 -390.549646269 -390.549646269 Force two-norm initial, final = 0.0903174 1.3235e-05 Force max component initial, final = 0.0665793 9.53141e-06 Final line search alpha, max atom move = 1 9.53141e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37574 | 0.37574 | 0.37574 | 0.0 | 82.77 Neigh | 0.011883 | 0.011883 | 0.011883 | 0.0 | 2.62 Comm | 0.015391 | 0.015391 | 0.015391 | 0.0 | 3.39 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.14 Other | | 0.05015 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24006 -390.5472 -390.5472 37.105723 51.851301 10.070157 49.395712 -390.5472 0 24100 -390.54723 -390.54723 -2.8615725 -2.5331175 -4.6773174 -1.3742827 -390.54723 0 24200 -390.54723 -390.54723 -0.62451047 -0.41154158 -0.53376529 -0.92822456 -390.54723 0 24300 -390.54723 -390.54723 0.05738725 -0.036482189 0.23623961 -0.027595671 -390.54723 0 24400 -390.54723 -390.54723 0.0048791637 -0.0014979142 0.001491184 0.014644221 -390.54723 0 24500 -390.54723 -390.54723 -0.00013879556 6.8828836e-05 -0.00047306481 -1.2150693e-05 -390.54723 0 24600 -390.54723 -390.54723 -2.2951438e-05 3.4474853e-05 -0.00014581055 4.248138e-05 -390.54723 0 24700 -390.54723 -390.54723 -1.139918e-05 1.0894852e-05 -6.4000476e-05 1.8908085e-05 -390.54723 0 24800 -390.54723 -390.54723 -5.0496906e-08 -3.7590542e-09 -8.2690807e-08 -6.5040857e-08 -390.54723 0 24801 -390.54723 -390.54723 4.0375776e-08 4.3149006e-08 -1.5528492e-07 2.3326324e-07 -390.54723 0 Loop time of 0.576554 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.547200193 -390.547232829 -390.547232829 Force two-norm initial, final = 0.0881086 3.43128e-10 Force max component initial, final = 0.062434 2.80874e-10 Final line search alpha, max atom move = 1 2.80874e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48445 | 0.48445 | 0.48445 | 0.0 | 84.03 Neigh | 0.006357 | 0.006357 | 0.006357 | 0.0 | 1.10 Comm | 0.019323 | 0.019323 | 0.019323 | 0.0 | 3.35 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.15 Other | | 0.06542 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24801 -390.54503 -390.54503 36.750616 53.48353 9.9334455 46.834872 -390.54503 0 24900 -390.54506 -390.54506 -0.24074696 -0.23674134 -0.30352997 -0.18196957 -390.54506 0 25000 -390.54506 -390.54506 -1.0414409 -1.3284217 -1.0691848 -0.72671634 -390.54506 0 25100 -390.54506 -390.54506 -0.0012597419 -0.011617544 -0.012839277 0.020677595 -390.54506 0 25200 -390.54506 -390.54506 1.9160736e-05 0.004815744 -0.0017843362 -0.0029739256 -390.54506 0 25300 -390.54506 -390.54506 0.0006521004 0.00056873045 0.0011307026 0.00025686819 -390.54506 0 25400 -390.54506 -390.54506 0.0062986775 0.0076210232 0.0044299018 0.0068451073 -390.54506 0 25415 -390.54506 -390.54506 -0.00016438892 0.00016694232 -0.00052967142 -0.00013043766 -390.54506 0 Loop time of 0.446418 on 1 procs for 614 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545025371 -390.545056244 -390.545056244 Force two-norm initial, final = 0.0873605 1.27492e-06 Force max component initial, final = 0.0644028 6.37887e-07 Final line search alpha, max atom move = 1 6.37887e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36671 | 0.36671 | 0.36671 | 0.0 | 82.14 Neigh | 0.014342 | 0.014342 | 0.014342 | 0.0 | 3.21 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 3.44 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.14 Other | | 0.04925 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25415 -390.5431 -390.5431 36.671333 53.806826 10.817817 45.389357 -390.5431 0 25500 -390.54312 -390.54312 1.3263 1.0192415 1.6766575 1.2830011 -390.54312 0 25600 -390.54313 -390.54313 1.0678072 1.0725401 1.2012362 0.92964537 -390.54313 0 25700 -390.54313 -390.54313 -0.17677416 -0.26510787 -0.22434375 -0.040870862 -390.54313 0 25800 -390.54313 -390.54313 0.0070781618 0.015846607 -0.019026904 0.024414782 -390.54313 0 25900 -390.54313 -390.54313 -0.017632221 -0.012792107 -0.019442304 -0.020662252 -390.54313 0 25992 -390.54313 -390.54313 -0.0041659763 -0.0048058335 -0.0037250535 -0.0039670419 -390.54313 0 Loop time of 0.412725 on 1 procs for 577 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.543100321 -390.543125412 -390.543125412 Force two-norm initial, final = 0.0866013 1.33903e-05 Force max component initial, final = 0.0647957 5.78708e-06 Final line search alpha, max atom move = 1 5.78708e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34392 | 0.34392 | 0.34392 | 0.0 | 83.33 Neigh | 0.00772 | 0.00772 | 0.00772 | 0.0 | 1.87 Comm | 0.014005 | 0.014005 | 0.014005 | 0.0 | 3.39 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.15 Other | | 0.04638 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25992 -390.54143 -390.54143 40.549351 59.214677 12.271941 50.161436 -390.54143 0 26000 -390.54145 -390.54145 -58.013487 -35.679348 -77.234904 -61.126211 -390.54145 0 26100 -390.54146 -390.54146 3.1537017 2.7734191 2.0371461 4.6505399 -390.54146 0 26200 -390.54146 -390.54146 0.0035553937 -0.12638322 0.13248356 0.0045658428 -390.54146 0 26300 -390.54146 -390.54146 0.0014095112 0.0096791948 0.0070483933 -0.012499055 -390.54146 0 26344 -390.54146 -390.54146 0.00061508154 0.03104908 -0.019587572 -0.0096162641 -390.54146 0 Loop time of 0.251059 on 1 procs for 352 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.541433976 -390.541462023 -390.541462023 Force two-norm initial, final = 0.0955502 5.88206e-05 Force max component initial, final = 0.0713116 3.73905e-05 Final line search alpha, max atom move = 1 3.73905e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20506 | 0.20506 | 0.20506 | 0.0 | 81.68 Neigh | 0.01005 | 0.01005 | 0.01005 | 0.0 | 4.00 Comm | 0.0086741 | 0.0086741 | 0.0086741 | 0.0 | 3.46 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.13 Other | | 0.02686 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26344 -390.54001 -390.54001 28.327283 29.667689 10.758633 44.555528 -390.54001 0 26400 -390.54003 -390.54003 -1.0216292 -1.3200395 -1.0557236 -0.6891244 -390.54003 0 26500 -390.54003 -390.54003 -0.71297187 0.2476046 -1.714178 -0.67234217 -390.54003 0 26600 -390.54003 -390.54003 -0.34733222 -0.26966678 -0.36780541 -0.40452448 -390.54003 0 26700 -390.54003 -390.54003 0.034733673 0.068251957 0.011294887 0.024654176 -390.54003 0 26800 -390.54003 -390.54003 0.012745337 0.019122732 -0.0040353706 0.023148649 -390.54003 0 26900 -390.54003 -390.54003 0.0032620315 0.0055852282 0.010377952 -0.0061770854 -390.54003 0 27000 -390.54003 -390.54003 0.0010007262 0.0011376439 0.0011206967 0.00074383793 -390.54003 0 27083 -390.54003 -390.54003 -6.1089068e-05 -7.7107279e-05 -0.00025316277 0.00014700285 -390.54003 0 Loop time of 0.531524 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540008748 -390.540027817 -390.540027817 Force two-norm initial, final = 0.0666909 6.90581e-07 Force max component initial, final = 0.0536606 3.04921e-07 Final line search alpha, max atom move = 1 3.04921e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4464 | 0.4464 | 0.4464 | 0.0 | 83.99 Neigh | 0.0067816 | 0.0067816 | 0.0067816 | 0.0 | 1.28 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 3.32 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.15 Other | | 0.05976 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27083 -390.53861 -390.53861 10.197483 -5.2278965 6.104692 29.715653 -390.53861 0 27100 -390.53862 -390.53862 -11.650019 -9.1156901 -15.518407 -10.315959 -390.53862 0 27200 -390.53862 -390.53862 -0.11310931 1.2814137 -0.57343876 -1.0473029 -390.53862 0 27300 -390.53862 -390.53862 0.13512847 0.00082349384 0.14377316 0.26078875 -390.53862 0 27400 -390.53862 -390.53862 0.0030412027 0.0017430328 0.0012303143 0.006150261 -390.53862 0 27500 -390.53862 -390.53862 -0.00072998923 0.00033230662 0.0027111301 -0.0052334044 -390.53862 0 27571 -390.53862 -390.53862 5.2574662e-05 -0.0001537183 0.00016359037 0.00014785192 -390.53862 0 Loop time of 0.331168 on 1 procs for 488 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538610655 -390.53861711 -390.53861711 Force two-norm initial, final = 0.0375597 4.31297e-07 Force max component initial, final = 0.0357896 1.97032e-07 Final line search alpha, max atom move = 1 1.97032e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27801 | 0.27801 | 0.27801 | 0.0 | 83.95 Neigh | 0.0038462 | 0.0038462 | 0.0038462 | 0.0 | 1.16 Comm | 0.011263 | 0.011263 | 0.011263 | 0.0 | 3.40 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.15 Other | | 0.03744 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27571 -390.53717 -390.53717 12.740081 0.31847318 4.129093 33.772676 -390.53717 0 27600 -390.53718 -390.53718 0.99900304 0.9803402 1.2544592 0.76220969 -390.53718 0 27700 -390.53719 -390.53719 0.87013318 0.78155381 0.63928384 1.1895619 -390.53719 0 27800 -390.53719 -390.53719 0.0021266336 -0.015590955 0.031533019 -0.0095621628 -390.53719 0 27815 -390.53719 -390.53719 -0.0018481109 -0.023639786 0.010448387 0.0076470663 -390.53719 0 Loop time of 0.169425 on 1 procs for 244 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.537173142 -390.537185892 -390.537185892 Force two-norm initial, final = 0.0415858 3.78481e-05 Force max component initial, final = 0.0406765 2.84733e-05 Final line search alpha, max atom move = 1 2.84733e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13834 | 0.13834 | 0.13834 | 0.0 | 81.65 Neigh | 0.0063035 | 0.0063035 | 0.0063035 | 0.0 | 3.72 Comm | 0.0059836 | 0.0059836 | 0.0059836 | 0.0 | 3.53 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.12 Other | | 0.01852 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27815 -390.53573 -390.53573 8.3263408 -2.4619544 2.8540147 24.586962 -390.53573 0 27900 -390.53574 -390.53574 0.9413852 0.79234428 1.6900029 0.34180842 -390.53574 0 28000 -390.53574 -390.53574 0.069682388 -0.028588958 0.1964671 0.041169026 -390.53574 0 28100 -390.53574 -390.53574 -0.050104745 -0.024364912 -0.072731164 -0.053218159 -390.53574 0 28200 -390.53574 -390.53574 0.016477152 0.01206791 0.019890465 0.017473081 -390.53574 0 28300 -390.53574 -390.53574 -0.0036008613 0.0026908823 -0.014158151 0.00066468485 -390.53574 0 28400 -390.53574 -390.53574 0.00030622735 0.00030209651 0.00034035607 0.00027622948 -390.53574 0 28500 -390.53574 -390.53574 5.6664792e-06 5.3636115e-06 6.5820358e-06 5.0537904e-06 -390.53574 0 28600 -390.53574 -390.53574 4.4520274e-08 4.3060589e-08 4.3725854e-08 4.677438e-08 -390.53574 0 28623 -390.53574 -390.53574 -2.7324514e-08 1.4533346e-07 -2.657396e-09 -2.2464961e-07 -390.53574 0 Loop time of 0.557891 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53573207 -390.535738895 -390.535738895 Force two-norm initial, final = 0.0302296 3.35955e-10 Force max component initial, final = 0.029614 2.70576e-10 Final line search alpha, max atom move = 1 2.70576e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46836 | 0.46836 | 0.46836 | 0.0 | 83.95 Neigh | 0.006896 | 0.006896 | 0.006896 | 0.0 | 1.24 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 3.35 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.14 Other | | 0.06302 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28623 -390.53427 -390.53427 8.1787862 -3.469995 2.9867432 25.01961 -390.53427 0 28700 -390.53427 -390.53427 -1.3303594 -1.446262 -1.3261382 -1.218678 -390.53427 0 28800 -390.53427 -390.53427 0.1974601 -0.54832545 0.15795955 0.98274621 -390.53427 0 28900 -390.53427 -390.53427 -0.0076264993 -0.0056563478 -0.011372901 -0.0058502493 -390.53427 0 29000 -390.53427 -390.53427 -0.0035894012 -0.0025991157 -0.008060969 -0.00010811878 -390.53427 0 29100 -390.53427 -390.53427 0.0025687281 0.0042269448 -0.0042114011 0.0076906407 -390.53427 0 29200 -390.53427 -390.53427 0.00044261514 0.00037865645 0.00029933154 0.00064985744 -390.53427 0 29263 -390.53427 -390.53427 -0.00035154656 -0.00025696952 0.00013861018 -0.00093628033 -390.53427 0 Loop time of 0.432914 on 1 procs for 640 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.534268542 -390.534274366 -390.534274366 Force two-norm initial, final = 0.0309164 1.18902e-06 Force max component initial, final = 0.0301357 1.12771e-06 Final line search alpha, max atom move = 1 1.12771e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3666 | 0.3666 | 0.3666 | 0.0 | 84.68 Neigh | 0.0024383 | 0.0024383 | 0.0024383 | 0.0 | 0.56 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 3.36 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.14 Other | | 0.04861 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29263 -390.53279 -390.53279 10.419275 -1.4953142 3.9756331 28.777506 -390.53279 0 29300 -390.5328 -390.5328 -0.16390385 0.19576481 -0.33375253 -0.35372381 -390.5328 0 29400 -390.5328 -390.5328 0.03312228 0.07783313 -0.0061468411 0.027680551 -390.5328 0 29500 -390.5328 -390.5328 -0.013153779 -0.024660236 0.006268071 -0.021069171 -390.5328 0 29600 -390.5328 -390.5328 -0.011038869 -0.029333887 0.0057216213 -0.00950434 -390.5328 0 29700 -390.5328 -390.5328 -0.001256291 -0.0040675035 -0.018067267 0.018365898 -390.5328 0 29800 -390.5328 -390.5328 -0.0014640633 -0.0023634802 -0.0026638965 0.00063518665 -390.5328 0 29900 -390.5328 -390.5328 -0.0075253059 -0.0033918869 -0.011505645 -0.007678386 -390.5328 0 29951 -390.5328 -390.5328 0.0013430511 0.0016949707 -0.00048365893 0.0028178416 -390.5328 0 Loop time of 0.485498 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532792809 -390.532798367 -390.532798367 Force two-norm initial, final = 0.0354212 5.25438e-06 Force max component initial, final = 0.0346626 3.39403e-06 Final line search alpha, max atom move = 1 3.39403e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40799 | 0.40799 | 0.40799 | 0.0 | 84.04 Neigh | 0.0053654 | 0.0053654 | 0.0053654 | 0.0 | 1.11 Comm | 0.016359 | 0.016359 | 0.016359 | 0.0 | 3.37 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.14 Other | | 0.05499 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29951 -390.5313 -390.5313 13.884567 2.338717 5.6033444 33.711639 -390.5313 0 30000 -390.5313 -390.5313 -0.4889396 -0.81491933 0.2258572 -0.87775667 -390.5313 0 30100 -390.5313 -390.5313 0.46210364 0.69460661 0.2879332 0.40377111 -390.5313 0 30200 -390.5313 -390.5313 0.11856933 0.061212243 0.25152992 0.04296582 -390.5313 0 30280 -390.5313 -390.5313 0.001068081 0.0027782002 -0.0013676327 0.0017936755 -390.5313 0 Loop time of 0.207922 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531295481 -390.531302739 -390.531302739 Force two-norm initial, final = 0.0417651 4.61678e-06 Force max component initial, final = 0.0406063 3.34647e-06 Final line search alpha, max atom move = 1 3.34647e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17288 | 0.17288 | 0.17288 | 0.0 | 83.15 Neigh | 0.0052221 | 0.0052221 | 0.0052221 | 0.0 | 2.51 Comm | 0.0071266 | 0.0071266 | 0.0071266 | 0.0 | 3.43 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.14 Other | | 0.02236 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30280 -390.52979 -390.52979 9.0564652 -3.3367104 3.7947391 26.711367 -390.52979 0 30300 -390.52979 -390.52979 2.5114345 -0.98514903 -0.16874404 8.6881964 -390.52979 0 30400 -390.52979 -390.52979 -0.039836034 -0.027456274 0.01886683 -0.11091866 -390.52979 0 30425 -390.52979 -390.52979 0.047937287 0.044327504 0.058857166 0.040627192 -390.52979 0 Loop time of 0.104434 on 1 procs for 145 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529786484 -390.529790403 -390.529790403 Force two-norm initial, final = 0.0330147 0.000120878 Force max component initial, final = 0.0321749 7.0897e-05 Final line search alpha, max atom move = 1 7.0897e-05 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085823 | 0.085823 | 0.085823 | 0.0 | 82.18 Neigh | 0.0033269 | 0.0033269 | 0.0033269 | 0.0 | 3.19 Comm | 0.003566 | 0.003566 | 0.003566 | 0.0 | 3.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.14 Other | | 0.01154 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30425 -390.52826 -390.52826 10.050795 0.36732155 3.831282 25.953781 -390.52826 0 30500 -390.52826 -390.52826 2.550722 2.348202 2.1686642 3.1352999 -390.52826 0 30600 -390.52826 -390.52826 -0.01072843 -0.022496196 0.0023881998 -0.012077295 -390.52826 0 30700 -390.52826 -390.52826 -0.014333467 0.027830877 -0.011657012 -0.059174265 -390.52826 0 30707 -390.52826 -390.52826 0.0099104227 -0.0056451631 0.030627438 0.0047489932 -390.52826 0 Loop time of 0.188015 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528260156 -390.528264501 -390.528264501 Force two-norm initial, final = 0.0318795 5.6538e-05 Force max component initial, final = 0.0312627 3.68931e-05 Final line search alpha, max atom move = 1 3.68931e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15774 | 0.15774 | 0.15774 | 0.0 | 83.90 Neigh | 0.0027752 | 0.0027752 | 0.0027752 | 0.0 | 1.48 Comm | 0.0063636 | 0.0063636 | 0.0063636 | 0.0 | 3.38 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.14 Other | | 0.02081 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30707 -390.52672 -390.52672 9.0644482 0.44969655 1.9268044 24.816844 -390.52672 0 30800 -390.52672 -390.52672 0.81802977 0.81500168 0.96639978 0.67268785 -390.52672 0 30900 -390.52672 -390.52672 -0.12579814 -0.22695025 -0.074244174 -0.0762 -390.52672 0 31000 -390.52672 -390.52672 0.022277097 0.013036495 -0.011837975 0.065632773 -390.52672 0 31032 -390.52672 -390.52672 0.009452784 0.0096197436 0.007500811 0.011237797 -390.52672 0 Loop time of 0.23996 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526718355 -390.52672242 -390.52672242 Force two-norm initial, final = 0.0301896 2.68237e-05 Force max component initial, final = 0.0298935 1.35363e-05 Final line search alpha, max atom move = 1 1.35363e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19883 | 0.19883 | 0.19883 | 0.0 | 82.86 Neigh | 0.0051892 | 0.0051892 | 0.0051892 | 0.0 | 2.16 Comm | 0.0082595 | 0.0082595 | 0.0082595 | 0.0 | 3.44 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.14 Other | | 0.0273 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31032 -390.52516 -390.52516 10.446274 2.4823832 3.4435883 25.41285 -390.52516 0 31100 -390.52517 -390.52517 -0.046878611 2.6765441 -2.1547676 -0.66241228 -390.52517 0 31200 -390.52517 -390.52517 0.010828122 -0.16063683 0.40988553 -0.21676434 -390.52517 0 31300 -390.52517 -390.52517 0.020734473 0.02423806 0.0156863 0.022279059 -390.52517 0 31400 -390.52517 -390.52517 0.0013801878 -0.00028675323 0.00039485067 0.0040324658 -390.52517 0 31500 -390.52517 -390.52517 -0.0015865505 -0.00042005303 -0.0021494755 -0.0021901231 -390.52517 0 31557 -390.52517 -390.52517 4.6697375e-05 8.9754609e-05 0.00014765155 -9.731403e-05 -390.52517 0 Loop time of 0.369744 on 1 procs for 525 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525161961 -390.525167241 -390.525167241 Force two-norm initial, final = 0.031239 3.2145e-07 Force max component initial, final = 0.0306118 1.77863e-07 Final line search alpha, max atom move = 1 1.77863e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31034 | 0.31034 | 0.31034 | 0.0 | 83.93 Neigh | 0.0051236 | 0.0051236 | 0.0051236 | 0.0 | 1.39 Comm | 0.012421 | 0.012421 | 0.012421 | 0.0 | 3.36 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.14 Other | | 0.04126 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31557 -390.5236 -390.5236 5.9331907 -3.1104929 1.1272972 19.782768 -390.5236 0 31600 -390.5236 -390.5236 -1.0917797 -1.0398381 -1.4868249 -0.74867623 -390.5236 0 31700 -390.5236 -390.5236 0.021542125 0.051163278 0.013403112 5.9985934e-05 -390.5236 0 31800 -390.5236 -390.5236 -0.010660445 -0.0051952662 -0.008626901 -0.018159167 -390.5236 0 31801 -390.5236 -390.5236 0.0012531999 -0.0003747798 -0.0031333124 0.007267692 -390.5236 0 Loop time of 0.151281 on 1 procs for 244 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523599714 -390.523601743 -390.523601743 Force two-norm initial, final = 0.0242657 1.53141e-05 Force max component initial, final = 0.0238303 8.75449e-06 Final line search alpha, max atom move = 1 8.75449e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12827 | 0.12827 | 0.12827 | 0.0 | 84.79 Neigh | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 1.20 Comm | 0.0049579 | 0.0049579 | 0.0049579 | 0.0 | 3.28 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.14 Other | | 0.01598 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31801 -390.52202 -390.52202 7.6987136 0.46652314 1.6221077 21.00751 -390.52202 0 31900 -390.52202 -390.52202 0.11804795 0.060270621 0.11102763 0.18284559 -390.52202 0 32000 -390.52202 -390.52202 -0.022924733 -0.03469601 -0.014758644 -0.019319546 -390.52202 0 32100 -390.52202 -390.52202 0.024357726 0.019131699 0.040121038 0.013820442 -390.52202 0 32200 -390.52202 -390.52202 -0.0064903289 -0.0050407165 -0.010404516 -0.0040257542 -390.52202 0 32300 -390.52202 -390.52202 -0.0017574012 -0.0023182374 -0.0020010091 -0.0009529573 -390.52202 0 32400 -390.52202 -390.52202 -0.00097377541 -0.00087033591 -0.0015671958 -0.00048379448 -390.52202 0 32412 -390.52202 -390.52202 -0.0003271594 -0.00033909093 -0.00043688742 -0.00020549984 -390.52202 0 Loop time of 0.444672 on 1 procs for 611 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.52201835 -390.522020576 -390.522020576 Force two-norm initial, final = 0.025504 8.09393e-07 Force max component initial, final = 0.0253058 5.26286e-07 Final line search alpha, max atom move = 1 5.26286e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37622 | 0.37622 | 0.37622 | 0.0 | 84.61 Neigh | 0.0025041 | 0.0025041 | 0.0025041 | 0.0 | 0.56 Comm | 0.014633 | 0.014633 | 0.014633 | 0.0 | 3.29 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.14 Other | | 0.05057 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32412 -390.52042 -390.52042 6.9184319 -0.06442698 1.6969973 19.122725 -390.52042 0 32500 -390.52042 -390.52042 0.044170008 0.049121792 0.051351079 0.032037153 -390.52042 0 32600 -390.52042 -390.52042 -0.0012002561 0.010006652 -0.0029821103 -0.01062531 -390.52042 0 32700 -390.52042 -390.52042 0.024304972 0.03517474 0.049845626 -0.01210545 -390.52042 0 32800 -390.52042 -390.52042 0.0059740223 0.012091794 0.0099488416 -0.0041185682 -390.52042 0 32900 -390.52042 -390.52042 0.00010881112 0.0004082812 0.00028762603 -0.00036947387 -390.52042 0 33000 -390.52042 -390.52042 9.7544328e-06 1.3115626e-05 1.606405e-05 8.3622911e-08 -390.52042 0 33100 -390.52042 -390.52042 2.1384888e-06 5.2240617e-06 -6.7543262e-06 7.9457308e-06 -390.52042 0 33132 -390.52042 -390.52042 3.6384777e-07 4.3089044e-07 -2.566046e-06 3.2266989e-06 -390.52042 0 Loop time of 0.505096 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520422985 -390.520424686 -390.520424686 Force two-norm initial, final = 0.0232289 5.21063e-09 Force max component initial, final = 0.0230356 3.88689e-09 Final line search alpha, max atom move = 1 3.88689e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4288 | 0.4288 | 0.4288 | 0.0 | 84.89 Neigh | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 0.37 Comm | 0.01662 | 0.01662 | 0.01662 | 0.0 | 3.29 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.14 Other | | 0.05697 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33132 -390.51881 -390.51881 7.9459296 2.5154848 0.60980334 20.712501 -390.51881 0 33200 -390.51881 -390.51881 -1.097642 -0.037666182 -1.8553331 -1.3999266 -390.51881 0 33300 -390.51881 -390.51881 0.006864984 -0.043515562 0.056921699 0.0071888144 -390.51881 0 33400 -390.51881 -390.51881 -0.052645722 -0.085505126 0.00372537 -0.076157409 -390.51881 0 33500 -390.51881 -390.51881 -0.0032550953 -0.0028764374 -0.0043917569 -0.0024970918 -390.51881 0 33534 -390.51881 -390.51881 0.0015052562 -0.0031722933 0.0025376089 0.005150453 -390.51881 0 Loop time of 0.273583 on 1 procs for 402 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518809541 -390.518811571 -390.518811571 Force two-norm initial, final = 0.025255 8.149e-06 Force max component initial, final = 0.0249509 6.20431e-06 Final line search alpha, max atom move = 1 6.20431e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23097 | 0.23097 | 0.23097 | 0.0 | 84.42 Neigh | 0.0030565 | 0.0030565 | 0.0030565 | 0.0 | 1.12 Comm | 0.0090828 | 0.0090828 | 0.0090828 | 0.0 | 3.32 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.15 Other | | 0.03 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33534 -390.51718 -390.51718 8.9547171 4.6806749 1.3167101 20.866766 -390.51718 0 33600 -390.51719 -390.51719 -0.15154491 -0.23458852 -0.45038347 0.23033725 -390.51719 0 33700 -390.51719 -390.51719 -0.35574312 -0.18452844 -0.52037373 -0.36232718 -390.51719 0 33800 -390.51719 -390.51719 0.025266261 -0.011189868 0.028442959 0.058545691 -390.51719 0 33900 -390.51719 -390.51719 0.010287391 0.0042423757 0.012042087 0.014577711 -390.51719 0 33905 -390.51719 -390.51719 -0.00099738786 -0.0022824759 -0.0010152509 0.00030556314 -390.51719 0 Loop time of 0.261048 on 1 procs for 371 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517184252 -390.517186281 -390.517186281 Force two-norm initial, final = 0.0259208 4.40618e-06 Force max component initial, final = 0.025137 2.7496e-06 Final line search alpha, max atom move = 1 2.7496e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22113 | 0.22113 | 0.22113 | 0.0 | 84.71 Neigh | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.64 Comm | 0.0086281 | 0.0086281 | 0.0086281 | 0.0 | 3.31 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.15 Other | | 0.02915 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33905 -390.51554 -390.51554 4.2540221 -1.2823895 0.23894919 13.805507 -390.51554 0 34000 -390.51554 -390.51554 -0.30570754 -0.15628483 -0.47744899 -0.28338879 -390.51554 0 34100 -390.51554 -390.51554 -0.039318262 -0.12086692 0.067640986 -0.06472885 -390.51554 0 34200 -390.51554 -390.51554 0.031812131 0.06459753 0.0030646075 0.027774254 -390.51554 0 34300 -390.51554 -390.51554 -0.010343502 -0.00073229805 -0.024204711 -0.0060934958 -390.51554 0 34400 -390.51554 -390.51554 3.5092106e-05 2.8039503e-05 3.1171122e-05 4.6065693e-05 -390.51554 0 34500 -390.51554 -390.51554 3.191483e-07 -2.10224e-06 5.6007324e-06 -2.5410475e-06 -390.51554 0 34600 -390.51554 -390.51554 7.0370375e-09 -4.8018168e-08 1.0206564e-07 -3.2936363e-08 -390.51554 0 34700 -390.51554 -390.51554 3.882138e-09 4.073182e-09 -2.660455e-09 1.0233687e-08 -390.51554 0 34736 -390.51554 -390.51554 2.6614126e-09 7.0623331e-09 5.0945407e-09 -4.1726361e-09 -390.51554 0 Loop time of 0.578979 on 1 procs for 831 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515539683 -390.515540813 -390.515540813 Force two-norm initial, final = 0.016961 1.20673e-11 Force max component initial, final = 0.0166309 8.5078e-12 Final line search alpha, max atom move = 1 8.5078e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49075 | 0.49075 | 0.49075 | 0.0 | 84.76 Neigh | 0.002389 | 0.002389 | 0.002389 | 0.0 | 0.41 Comm | 0.01934 | 0.01934 | 0.01934 | 0.0 | 3.34 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.14 Other | | 0.06552 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34736 -390.51388 -390.51388 8.0962356 4.0646767 0.79705587 19.426974 -390.51388 0 34800 -390.51388 -390.51388 0.88105607 1.0230191 1.148414 0.47173512 -390.51388 0 34900 -390.51388 -390.51388 -0.013144729 0.26872779 -0.014142932 -0.29401905 -390.51388 0 35000 -390.51388 -390.51388 0.011358715 0.033625029 0.008076604 -0.0076254876 -390.51388 0 35100 -390.51388 -390.51388 -0.0036696321 -0.0027000087 -0.0046693314 -0.0036395563 -390.51388 0 35200 -390.51388 -390.51388 -7.4731353e-05 -0.00024503762 0.00044812576 -0.00042728219 -390.51388 0 35300 -390.51388 -390.51388 5.5292404e-07 8.2838802e-05 7.5873782e-05 -0.00015705381 -390.51388 0 35400 -390.51388 -390.51388 3.9492159e-05 2.6498713e-05 5.383942e-05 3.8138345e-05 -390.51388 0 35500 -390.51388 -390.51388 1.373353e-09 -5.3498337e-08 -1.8950294e-08 7.656869e-08 -390.51388 0 35524 -390.51388 -390.51388 -2.2630734e-09 -1.1460445e-08 1.9507754e-08 -1.4836529e-08 -390.51388 0 Loop time of 0.555005 on 1 procs for 788 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513880396 -390.513882425 -390.513882425 Force two-norm initial, final = 0.0240484 6.04751e-11 Force max component initial, final = 0.0234029 2.35008e-11 Final line search alpha, max atom move = 1 2.35008e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4711 | 0.4711 | 0.4711 | 0.0 | 84.88 Neigh | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.31 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 3.34 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.15 Other | | 0.06268 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35524 -390.51221 -390.51221 4.5179835 -1.0251464 0.059589181 14.519508 -390.51221 0 35600 -390.51221 -390.51221 -0.50234501 -0.55412943 -0.49472935 -0.45817626 -390.51221 0 35700 -390.51221 -390.51221 0.62357373 0.70769925 0.72068038 0.44234155 -390.51221 0 35800 -390.51221 -390.51221 -0.016178924 -0.0092051737 -0.027542384 -0.011789215 -390.51221 0 35818 -390.51221 -390.51221 -0.0094652771 -0.0064450043 -0.0070247753 -0.014926052 -390.51221 0 Loop time of 0.210923 on 1 procs for 294 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512205002 -390.512206594 -390.512206594 Force two-norm initial, final = 0.0178495 3.2259e-05 Force max component initial, final = 0.0174913 1.79809e-05 Final line search alpha, max atom move = 1 1.79809e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17784 | 0.17784 | 0.17784 | 0.0 | 84.32 Neigh | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 0.91 Comm | 0.0070214 | 0.0070214 | 0.0070214 | 0.0 | 3.33 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.13 Other | | 0.0238 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35818 -390.51051 -390.51051 6.4821039 2.0262793 0.48704191 16.93299 -390.51051 0 35900 -390.51051 -390.51051 0.36860715 0.76121667 -0.16788584 0.51249062 -390.51051 0 36000 -390.51051 -390.51051 0.045872335 0.072760705 -0.014377218 0.079233517 -390.51051 0 36100 -390.51051 -390.51051 -0.015404057 0.0092240774 -0.087687587 0.032251338 -390.51051 0 36181 -390.51051 -390.51051 0.00044775484 0.0012793258 -0.00086367036 0.00092760907 -390.51051 0 Loop time of 0.260521 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510509652 -390.510511679 -390.510511679 Force two-norm initial, final = 0.0207787 3.86008e-06 Force max component initial, final = 0.020399 1.54122e-06 Final line search alpha, max atom move = 1 1.54122e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21845 | 0.21845 | 0.21845 | 0.0 | 83.85 Neigh | 0.0039611 | 0.0039611 | 0.0039611 | 0.0 | 1.52 Comm | 0.008791 | 0.008791 | 0.008791 | 0.0 | 3.37 Output | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.13 Other | | 0.02891 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36181 -390.5088 -390.5088 8.3135641 5.1592443 0.90166113 18.879787 -390.5088 0 36200 -390.5088 -390.5088 0.58306568 0.71334312 0.75219195 0.28366197 -390.5088 0 36300 -390.50881 -390.50881 0.53962495 1.0038674 -2.2784745 2.893482 -390.50881 0 36400 -390.50881 -390.50881 -0.023532957 -0.021132215 -0.039747974 -0.0097186814 -390.50881 0 36500 -390.50881 -390.50881 0.0028106079 0.007867997 -0.024060152 0.024623979 -390.50881 0 36600 -390.50881 -390.50881 -0.00061753737 0.0008421412 -0.00027230117 -0.0024224522 -390.50881 0 36700 -390.50881 -390.50881 -0.00010907064 -0.00012168616 -0.00034694378 0.00014141801 -390.50881 0 36794 -390.50881 -390.50881 -0.00026412992 8.274939e-05 -0.00062535098 -0.00024978817 -390.50881 0 Loop time of 0.427668 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508802516 -390.508805102 -390.508805102 Force two-norm initial, final = 0.0237472 8.73109e-07 Force max component initial, final = 0.0227446 7.53384e-07 Final line search alpha, max atom move = 1 7.53384e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3628 | 0.3628 | 0.3628 | 0.0 | 84.83 Neigh | 0.0026369 | 0.0026369 | 0.0026369 | 0.0 | 0.62 Comm | 0.013965 | 0.013965 | 0.013965 | 0.0 | 3.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.14 Other | | 0.04753 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36794 -390.50707 -390.50707 4.6997227 -1.8136593 0.51249136 15.400336 -390.50707 0 36800 -390.50707 -390.50707 6.0413492 12.174275 2.3324185 3.6173545 -390.50707 0 36900 -390.50708 -390.50708 -0.082388497 -0.19835538 0.11197088 -0.16078099 -390.50708 0 37000 -390.50708 -390.50708 0.02360836 0.028140616 0.022905417 0.019779047 -390.50708 0 37100 -390.50708 -390.50708 0.021537726 0.0039858783 -0.0071781067 0.067805407 -390.50708 0 37200 -390.50708 -390.50708 -0.0027133275 -0.0018594592 -0.0035166229 -0.0027639003 -390.50708 0 37243 -390.50708 -390.50708 0.0011184885 0.00096159003 0.0014559254 0.0009379501 -390.50708 0 Loop time of 0.334957 on 1 procs for 449 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507073508 -390.507075594 -390.507075594 Force two-norm initial, final = 0.0189886 2.57226e-06 Force max component initial, final = 0.0185532 1.75402e-06 Final line search alpha, max atom move = 1 1.75402e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.282 | 0.282 | 0.282 | 0.0 | 84.19 Neigh | 0.0037181 | 0.0037181 | 0.0037181 | 0.0 | 1.11 Comm | 0.011021 | 0.011021 | 0.011021 | 0.0 | 3.29 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.14 Other | | 0.03765 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37243 -390.50548 -390.50548 -25.2075 -60.216231 -7.1992279 -8.2070398 -390.50548 0 37300 -390.5055 -390.5055 0.37865127 0.48004603 0.95969647 -0.30378867 -390.5055 0 37400 -390.5055 -390.5055 0.065095002 0.086361039 0.034876374 0.074047593 -390.5055 0 37500 -390.5055 -390.5055 0.0099675207 0.019897805 0.0033901929 0.0066145644 -390.5055 0 37600 -390.5055 -390.5055 0.012449141 0.049762286 0.046751267 -0.05916613 -390.5055 0 37700 -390.5055 -390.5055 -0.03540462 -0.030648748 -0.020516288 -0.055048824 -390.5055 0 37800 -390.5055 -390.5055 -0.0029399929 -0.0050885233 -0.0058633268 0.0021318715 -390.5055 0 37900 -390.5055 -390.5055 -0.00060528925 -0.00054021442 -0.0012390033 -3.6650061e-05 -390.5055 0 38000 -390.5055 -390.5055 0.00041992853 0.00052123348 0.00012993782 0.00060861429 -390.5055 0 38100 -390.5055 -390.5055 -3.2965355e-06 -2.8384368e-06 -4.2844008e-06 -2.7667688e-06 -390.5055 0 38200 -390.5055 -390.5055 2.5203119e-08 2.6375761e-08 2.155292e-08 2.7680677e-08 -390.5055 0 38292 -390.5055 -390.5055 -2.5810014e-09 -8.7018348e-09 -1.2602123e-09 2.2190427e-09 -390.5055 0 Loop time of 0.716885 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505481857 -390.505495361 -390.505495361 Force two-norm initial, final = 0.0745628 1.29188e-11 Force max component initial, final = 0.0725448 1.04841e-11 Final line search alpha, max atom move = 1 1.04841e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61007 | 0.61007 | 0.61007 | 0.0 | 85.10 Neigh | 0.0030351 | 0.0030351 | 0.0030351 | 0.0 | 0.42 Comm | 0.023305 | 0.023305 | 0.023305 | 0.0 | 3.25 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.13 Other | | 0.07931 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38292 -390.50415 -390.50415 -23.07641 -55.377227 -7.1985391 -6.6534639 -390.50415 0 38300 -390.50416 -390.50416 -1.9394024 1.9500941 -2.1713261 -5.596975 -390.50416 0 38400 -390.50416 -390.50416 -0.36416556 -0.47355632 -0.5174389 -0.10150145 -390.50416 0 38500 -390.50416 -390.50416 -0.0073267453 -0.0028293302 -0.0081712454 -0.01097966 -390.50416 0 38600 -390.50416 -390.50416 -0.00014959983 0.0002252625 -1.3269927e-05 -0.00066079208 -390.50416 0 38650 -390.50416 -390.50416 -5.0652683e-06 -8.0748678e-06 -5.1078106e-05 4.3957169e-05 -390.50416 0 Loop time of 0.254029 on 1 procs for 358 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504149281 -390.50416075 -390.50416075 Force two-norm initial, final = 0.0686057 1.40433e-07 Force max component initial, final = 0.0667122 6.15294e-08 Final line search alpha, max atom move = 1 6.15294e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21573 | 0.21573 | 0.21573 | 0.0 | 84.92 Neigh | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.48 Comm | 0.0082605 | 0.0082605 | 0.0082605 | 0.0 | 3.25 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.14 Other | | 0.0284 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38650 -390.50305 -390.50305 -25.676556 -55.915736 -8.0623261 -13.051607 -390.50305 0 38700 -390.50307 -390.50307 0.41525727 0.71371241 0.31905702 0.21300239 -390.50307 0 38800 -390.50307 -390.50307 -0.30009432 -0.47862146 -0.2279316 -0.19372991 -390.50307 0 38900 -390.50307 -390.50307 0.0051377679 -2.5070622e-05 0.00065779338 0.014780581 -390.50307 0 38920 -390.50307 -390.50307 0.0064276547 0.013964323 -0.0057059912 0.011024632 -390.50307 0 Loop time of 0.198516 on 1 procs for 270 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503051496 -390.503067429 -390.503067429 Force two-norm initial, final = 0.0709979 2.45166e-05 Force max component initial, final = 0.0673586 1.68229e-05 Final line search alpha, max atom move = 1 1.68229e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16643 | 0.16643 | 0.16643 | 0.0 | 83.84 Neigh | 0.0030761 | 0.0030761 | 0.0030761 | 0.0 | 1.55 Comm | 0.0065875 | 0.0065875 | 0.0065875 | 0.0 | 3.32 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.04 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.13 Other | | 0.02209 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38920 -390.50219 -390.50219 -21.948345 -49.883006 -8.4012564 -7.5607719 -390.50219 0 39000 -390.5022 -390.5022 0.067374071 0.063606866 0.1259956 0.01251975 -390.5022 0 39100 -390.5022 -390.5022 -0.0016150243 0.017011918 -0.0053627451 -0.016494246 -390.5022 0 39143 -390.5022 -390.5022 -0.0033344877 -0.0068995477 9.971419e-05 -0.0032036296 -390.5022 0 Loop time of 0.160864 on 1 procs for 223 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50218527 -390.502198187 -390.502198187 Force two-norm initial, final = 0.0626975 1.07508e-05 Force max component initial, final = 0.060089 8.3116e-06 Final line search alpha, max atom move = 1 8.3116e-06 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13308 | 0.13308 | 0.13308 | 0.0 | 82.73 Neigh | 0.0045834 | 0.0045834 | 0.0045834 | 0.0 | 2.85 Comm | 0.0054369 | 0.0054369 | 0.0054369 | 0.0 | 3.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.13 Other | | 0.01752 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39143 -390.50154 -390.50154 -21.02482 -47.401002 -7.4768936 -8.1965651 -390.50154 0 39200 -390.50155 -390.50155 0.2273769 0.21193554 0.24892006 0.22127511 -390.50155 0 39300 -390.50155 -390.50155 0.0082569717 0.057888642 -0.016798051 -0.016319676 -390.50155 0 39400 -390.50155 -390.50155 0.017810567 0.012443045 0.02388204 0.017106616 -390.50155 0 39500 -390.50155 -390.50155 0.0017954 0.0018553489 0.0017466172 0.0017842338 -390.50155 0 39600 -390.50155 -390.50155 0.00089609962 -0.00061841529 0.0019061503 0.0014005639 -390.50155 0 39700 -390.50155 -390.50155 -0.00021003502 -0.00034947311 -0.00013258471 -0.00014804723 -390.50155 0 39800 -390.50155 -390.50155 -2.9022849e-06 2.0699444e-06 -7.1208126e-06 -3.6559863e-06 -390.50155 0 39900 -390.50155 -390.50155 -7.0998787e-06 -6.1002266e-06 -7.6133735e-06 -7.5860359e-06 -390.50155 0 40000 -390.50155 -390.50155 -1.0735731e-09 1.7959691e-09 -1.5632066e-09 -3.4534817e-09 -390.50155 0 40047 -390.50155 -390.50155 -7.246782e-10 -8.6921175e-10 -1.2913141e-09 -1.3508795e-11 -390.50155 0 Loop time of 0.62045 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501535669 -390.501549276 -390.501549276 Force two-norm initial, final = 0.0597931 2.7728e-12 Force max component initial, final = 0.0570975 1.55539e-12 Final line search alpha, max atom move = 1 1.55539e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52512 | 0.52512 | 0.52512 | 0.0 | 84.64 Neigh | 0.005491 | 0.005491 | 0.005491 | 0.0 | 0.89 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 3.28 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.15 Other | | 0.06839 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40047 -390.50109 -390.50109 -19.892245 -45.028525 -7.9936934 -6.6545148 -390.50109 0 40100 -390.5011 -390.5011 -0.21438297 0.066818919 0.24522662 -0.95519445 -390.5011 0 40200 -390.50111 -390.50111 0.0013036331 0.0054431064 0.010407023 -0.01193923 -390.50111 0 40274 -390.50111 -390.50111 0.0030391846 0.010448358 0.0024474006 -0.003778205 -390.50111 0 Loop time of 0.164637 on 1 procs for 227 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501093322 -390.501105054 -390.501105054 Force two-norm initial, final = 0.0568304 1.40298e-05 Force max component initial, final = 0.0542381 1.25858e-05 Final line search alpha, max atom move = 1 1.25858e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13829 | 0.13829 | 0.13829 | 0.0 | 84.00 Neigh | 0.0020645 | 0.0020645 | 0.0020645 | 0.0 | 1.25 Comm | 0.0055063 | 0.0055063 | 0.0055063 | 0.0 | 3.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.13 Other | | 0.01852 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40274 -390.50084 -390.50084 -15.359772 -41.238878 -4.7628757 -0.077561336 -390.50084 0 40300 -390.50085 -390.50085 0.60591595 3.0526207 -1.3997368 0.16486395 -390.50085 0 40400 -390.50085 -390.50085 0.044048538 0.20634817 0.011410198 -0.085612757 -390.50085 0 40500 -390.50085 -390.50085 -0.011991342 0.00064685729 -0.022578475 -0.014042408 -390.50085 0 40600 -390.50085 -390.50085 -0.00012857302 0.0014493626 -0.0013558258 -0.00047925583 -390.50085 0 40698 -390.50085 -390.50085 5.651668e-05 0.0010172205 4.388247e-05 -0.0008915529 -390.50085 0 Loop time of 0.305251 on 1 procs for 424 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500842958 -390.500853758 -390.500853758 Force two-norm initial, final = 0.0508811 1.70349e-06 Force max component initial, final = 0.049672 1.22528e-06 Final line search alpha, max atom move = 1 1.22528e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25716 | 0.25716 | 0.25716 | 0.0 | 84.25 Neigh | 0.0036395 | 0.0036395 | 0.0036395 | 0.0 | 1.19 Comm | 0.010016 | 0.010016 | 0.010016 | 0.0 | 3.28 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.14 Other | | 0.03392 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40698 -390.50078 -390.50078 -14.624811 -39.518318 -5.928662 1.5725467 -390.50078 0 40700 -390.50078 -390.50078 -1.598972 -3.1219953 -1.6046354 -0.070285146 -390.50078 0 40800 -390.50079 -390.50079 0.070641471 -0.15166036 0.037180869 0.3264039 -390.50079 0 40900 -390.50079 -390.50079 0.0092008842 -0.019929116 0.022410449 0.02512132 -390.50079 0 41000 -390.50079 -390.50079 0.00044386299 0.0018396419 0.0007453465 -0.0012533995 -390.50079 0 41100 -390.50079 -390.50079 -4.6927038e-07 0.0005685607 -0.00044415089 -0.00012581762 -390.50079 0 41110 -390.50079 -390.50079 -0.00039272528 -0.00041087743 -0.00043576922 -0.00033152919 -390.50079 0 Loop time of 0.289949 on 1 procs for 412 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500780686 -390.500790987 -390.500790987 Force two-norm initial, final = 0.0489969 8.51835e-07 Force max component initial, final = 0.0475982 5.24839e-07 Final line search alpha, max atom move = 1 5.24839e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24455 | 0.24455 | 0.24455 | 0.0 | 84.34 Neigh | 0.0032251 | 0.0032251 | 0.0032251 | 0.0 | 1.11 Comm | 0.0095673 | 0.0095673 | 0.0095673 | 0.0 | 3.30 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.15 Other | | 0.03206 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41110 -390.50089 -390.50089 -11.090425 -34.165351 -4.3721336 5.2662103 -390.50089 0 41200 -390.5009 -390.5009 -0.0039001825 0.00040786935 -0.0085879942 -0.0035204227 -390.5009 0 41300 -390.5009 -390.5009 0.0030559598 0.00090165829 0.0033050526 0.0049611687 -390.5009 0 41400 -390.5009 -390.5009 2.6399295e-05 1.7980851e-05 2.9919971e-05 3.1297064e-05 -390.5009 0 41500 -390.5009 -390.5009 1.1904994e-06 9.7207421e-07 1.5499988e-06 1.0494251e-06 -390.5009 0 41587 -390.5009 -390.5009 -8.4062942e-10 6.643974e-10 -7.5250069e-10 -2.433785e-09 -390.5009 0 Loop time of 0.350889 on 1 procs for 477 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500894154 -390.500899969 -390.500899969 Force two-norm initial, final = 0.0427594 5.7009e-12 Force max component initial, final = 0.0411496 2.93118e-12 Final line search alpha, max atom move = 1 2.93118e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29478 | 0.29478 | 0.29478 | 0.0 | 84.01 Neigh | 0.0047915 | 0.0047915 | 0.0047915 | 0.0 | 1.37 Comm | 0.011568 | 0.011568 | 0.011568 | 0.0 | 3.30 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.14 Other | | 0.03917 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41587 -390.50117 -390.50117 -17.387824 -34.977541 -9.3632977 -7.8226335 -390.50117 0 41600 -390.50118 -390.50118 4.5018005 3.1675012 3.3229578 7.0149425 -390.50118 0 41700 -390.50118 -390.50118 -0.65862316 -0.7169025 -0.52273974 -0.73622724 -390.50118 0 41800 -390.50118 -390.50118 -0.0069014306 -0.0050029602 -0.0077782752 -0.0079230565 -390.50118 0 41887 -390.50118 -390.50118 0.0043110573 0.005591513 0.0041156927 0.0032259663 -390.50118 0 Loop time of 0.224184 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501165305 -390.501178861 -390.501178861 Force two-norm initial, final = 0.0464001 1.0615e-05 Force max component initial, final = 0.0421272 6.73469e-06 Final line search alpha, max atom move = 1 6.73469e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18772 | 0.18772 | 0.18772 | 0.0 | 83.73 Neigh | 0.0038857 | 0.0038857 | 0.0038857 | 0.0 | 1.73 Comm | 0.0074022 | 0.0074022 | 0.0074022 | 0.0 | 3.30 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.14 Other | | 0.02481 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41887 -390.50159 -390.50159 -15.18777 -30.077484 -8.7722119 -6.7136124 -390.50159 0 41900 -390.5016 -390.5016 -2.4280829 0.61261354 -3.4427915 -4.4540706 -390.5016 0 42000 -390.5016 -390.5016 0.026711295 0.0069191829 0.12789785 -0.054683146 -390.5016 0 42100 -390.5016 -390.5016 -0.13019872 -0.15880481 -0.027543019 -0.20424832 -390.5016 0 42200 -390.5016 -390.5016 -0.0046539862 -0.0022514846 -0.0050697042 -0.0066407698 -390.5016 0 42283 -390.5016 -390.5016 -0.0052902883 -0.017672666 0.0047517088 -0.0029499077 -390.5016 0 Loop time of 0.2928 on 1 procs for 396 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501592382 -390.501604447 -390.501604447 Force two-norm initial, final = 0.0404306 2.28123e-05 Force max component initial, final = 0.0362247 2.12851e-05 Final line search alpha, max atom move = 1 2.12851e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24634 | 0.24634 | 0.24634 | 0.0 | 84.13 Neigh | 0.0036077 | 0.0036077 | 0.0036077 | 0.0 | 1.23 Comm | 0.0096405 | 0.0096405 | 0.0096405 | 0.0 | 3.29 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.15 Other | | 0.03269 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42283 -390.50217 -390.50217 -13.159879 -30.050369 -7.0401375 -2.3891318 -390.50217 0 42300 -390.50218 -390.50218 4.2407859 4.0339745 5.2197763 3.4686069 -390.50218 0 42400 -390.50218 -390.50218 -0.21110989 -0.17145768 -0.46568255 0.0038105485 -390.50218 0 42500 -390.50218 -390.50218 0.029985082 0.014153887 0.073475456 0.0023259035 -390.50218 0 42600 -390.50218 -390.50218 0.019652151 0.020416574 0.011384933 0.027154946 -390.50218 0 42700 -390.50218 -390.50218 0.00045980755 0.00085112248 0.00031435203 0.00021394813 -390.50218 0 42800 -390.50218 -390.50218 -0.00063754929 -0.0011467823 -0.0010125401 0.00024667447 -390.50218 0 42900 -390.50218 -390.50218 -1.1244926e-05 -1.3446492e-05 -1.3825993e-05 -6.4622918e-06 -390.50218 0 42939 -390.50218 -390.50218 -6.9130137e-06 -2.4071585e-06 -1.1545429e-05 -6.7864538e-06 -390.50218 0 Loop time of 0.480736 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502167785 -390.502178853 -390.502178853 Force two-norm initial, final = 0.0390097 1.73782e-08 Force max component initial, final = 0.0361912 1.39043e-08 Final line search alpha, max atom move = 1 1.39043e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40832 | 0.40832 | 0.40832 | 0.0 | 84.94 Neigh | 0.0017648 | 0.0017648 | 0.0017648 | 0.0 | 0.37 Comm | 0.015776 | 0.015776 | 0.015776 | 0.0 | 3.28 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.14 Other | | 0.05407 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42939 -390.50287 -390.50287 -9.7561932 -27.866852 -4.4833693 3.0816418 -390.50287 0 43000 -390.50288 -390.50288 -0.15445794 -0.25920618 0.26892527 -0.47309289 -390.50288 0 43100 -390.50288 -390.50288 -0.0093590951 0.022521783 -0.050268812 -0.00033025642 -390.50288 0 43200 -390.50288 -390.50288 -0.0070852467 -0.01461127 -0.0062403239 -0.0004041465 -390.50288 0 43258 -390.50288 -390.50288 -0.0068239012 -0.0012042534 -0.0085824479 -0.010685002 -390.50288 0 Loop time of 0.214015 on 1 procs for 319 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502871763 -390.502879781 -390.502879781 Force two-norm initial, final = 0.0354594 1.69168e-05 Force max component initial, final = 0.0335609 1.28679e-05 Final line search alpha, max atom move = 1 1.28679e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1789 | 0.1789 | 0.1789 | 0.0 | 83.59 Neigh | 0.0048962 | 0.0048962 | 0.0048962 | 0.0 | 2.29 Comm | 0.0071049 | 0.0071049 | 0.0071049 | 0.0 | 3.32 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.15 Other | | 0.02276 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43258 -390.5037 -390.5037 -8.5033209 -26.381492 -4.7843469 5.6558761 -390.5037 0 43300 -390.50371 -390.50371 0.10621167 0.12941334 0.099998882 0.089222794 -390.50371 0 43400 -390.50371 -390.50371 -0.0019948781 0.0047960511 -0.014961098 0.0041804122 -390.50371 0 43500 -390.50371 -390.50371 -0.00078196435 -0.0012678901 -0.00013293546 -0.00094506749 -390.50371 0 43600 -390.50371 -390.50371 -3.356676e-07 3.8809301e-07 1.9502656e-08 -1.4145985e-06 -390.50371 0 43603 -390.50371 -390.50371 7.024382e-08 -1.707556e-09 7.5655391e-08 1.3678362e-07 -390.50371 0 Loop time of 0.249247 on 1 procs for 345 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503701579 -390.503708788 -390.503708788 Force two-norm initial, final = 0.0341673 1.09792e-09 Force max component initial, final = 0.0317715 2.48752e-10 Final line search alpha, max atom move = 1 2.48752e-10 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21042 | 0.21042 | 0.21042 | 0.0 | 84.42 Neigh | 0.0023568 | 0.0023568 | 0.0023568 | 0.0 | 0.95 Comm | 0.0082037 | 0.0082037 | 0.0082037 | 0.0 | 3.29 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.14 Other | | 0.02784 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43603 -390.50465 -390.50465 -8.3300576 -23.626094 -4.9374358 3.573357 -390.50465 0 43700 -390.50465 -390.50465 0.045339349 0.0080413126 -0.025927387 0.15390412 -390.50465 0 43800 -390.50465 -390.50465 0.013868295 0.12824595 -0.016511139 -0.070129928 -390.50465 0 43900 -390.50465 -390.50465 -0.00035375204 0.0071523089 -0.014337288 0.0061237227 -390.50465 0 43970 -390.50465 -390.50465 -0.0089610552 -0.0034448529 -0.022826463 -0.00061184948 -390.50465 0 Loop time of 0.254846 on 1 procs for 367 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504645178 -390.504654636 -390.504654636 Force two-norm initial, final = 0.0310165 2.83157e-05 Force max component initial, final = 0.0284527 2.74894e-05 Final line search alpha, max atom move = 1 2.74894e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21349 | 0.21349 | 0.21349 | 0.0 | 83.77 Neigh | 0.0045428 | 0.0045428 | 0.0045428 | 0.0 | 1.78 Comm | 0.0085058 | 0.0085058 | 0.0085058 | 0.0 | 3.34 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.14 Other | | 0.0279 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43970 -390.50569 -390.50569 -11.778461 -21.171954 -8.8058851 -5.3575427 -390.50569 0 44000 -390.50571 -390.50571 -0.22423033 -0.22028674 -0.26872066 -0.1836836 -390.50571 0 44100 -390.50571 -390.50571 0.21023146 -0.17413503 0.4209145 0.38391492 -390.50571 0 44196 -390.50571 -390.50571 0.017410282 0.017614026 0.016821246 0.017795574 -390.50571 0 Loop time of 0.152502 on 1 procs for 226 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505694697 -390.505709416 -390.505709416 Force two-norm initial, final = 0.031257 4.06333e-05 Force max component initial, final = 0.025497 2.14301e-05 Final line search alpha, max atom move = 1 2.14301e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12965 | 0.12965 | 0.12965 | 0.0 | 85.01 Neigh | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.76 Comm | 0.0049307 | 0.0049307 | 0.0049307 | 0.0 | 3.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.15 Other | | 0.0165 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44196 -390.50684 -390.50684 -13.100913 -21.933236 -8.5375463 -8.8319566 -390.50684 0 44200 -390.50685 -390.50685 -1.2428015 -35.11205 2.5101072 28.873538 -390.50685 0 44300 -390.50686 -390.50686 -0.1718338 -0.18419555 -0.34434392 0.013038085 -390.50686 0 44400 -390.50686 -390.50686 0.033259329 0.05148521 -0.0089249442 0.057217719 -390.50686 0 44500 -390.50686 -390.50686 -0.0019801989 -0.00054573036 -0.0025121212 -0.0028827453 -390.50686 0 44513 -390.50686 -390.50686 0.001473719 -0.0022224775 0.0009031334 0.005740501 -390.50686 0 Loop time of 0.221552 on 1 procs for 317 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506836718 -390.506855097 -390.506855097 Force two-norm initial, final = 0.0336498 8.33999e-06 Force max component initial, final = 0.0264137 6.91301e-06 Final line search alpha, max atom move = 1 6.91301e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18545 | 0.18545 | 0.18545 | 0.0 | 83.71 Neigh | 0.0043283 | 0.0043283 | 0.0043283 | 0.0 | 1.95 Comm | 0.0073206 | 0.0073206 | 0.0073206 | 0.0 | 3.30 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.14 Other | | 0.02408 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44513 -390.50806 -390.50806 -6.142274 -15.786191 -6.3508294 3.7101984 -390.50806 0 44600 -390.50807 -390.50807 0.44484916 0.41064526 0.32824043 0.59566177 -390.50807 0 44700 -390.50807 -390.50807 -0.066558429 -0.0039232561 0.042381282 -0.23813331 -390.50807 0 44800 -390.50807 -390.50807 0.010732733 -0.0050191469 0.011317691 0.025899656 -390.50807 0 44900 -390.50807 -390.50807 -0.0012993212 0.00077947043 -0.0073849949 0.0027075609 -390.50807 0 45000 -390.50807 -390.50807 -9.3792044e-05 -0.0001584076 -9.0737592e-06 -0.00011389477 -390.50807 0 45100 -390.50807 -390.50807 -5.5825334e-05 -4.808431e-05 -7.3957009e-05 -4.5434683e-05 -390.50807 0 45101 -390.50807 -390.50807 3.6167362e-06 1.2057631e-05 -1.6507943e-05 1.5300521e-05 -390.50807 0 Loop time of 0.393487 on 1 procs for 588 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508064602 -390.508073497 -390.508073497 Force two-norm initial, final = 0.0233244 3.22732e-08 Force max component initial, final = 0.0190106 1.98794e-08 Final line search alpha, max atom move = 1 1.98794e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3341 | 0.3341 | 0.3341 | 0.0 | 84.91 Neigh | 0.0030003 | 0.0030003 | 0.0030003 | 0.0 | 0.76 Comm | 0.012805 | 0.012805 | 0.012805 | 0.0 | 3.25 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.15 Other | | 0.04287 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45101 -390.50936 -390.50936 0.087271724 -15.261816 -2.2199407 17.743572 -390.50936 0 45200 -390.50936 -390.50936 -0.06174183 -0.23361201 0.34069127 -0.29230475 -390.50936 0 45254 -390.50936 -390.50936 -0.012965527 -0.01190734 -0.016165066 -0.010824175 -390.50936 0 Loop time of 0.113621 on 1 procs for 153 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509361492 -390.509364738 -390.509364738 Force two-norm initial, final = 0.0290735 4.14098e-05 Force max component initial, final = 0.0213675 1.94666e-05 Final line search alpha, max atom move = 1 1.94666e-05 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096381 | 0.096381 | 0.096381 | 0.0 | 84.83 Neigh | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.51 Comm | 0.0036824 | 0.0036824 | 0.0036824 | 0.0 | 3.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.14 Other | | 0.0128 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45254 -390.5107 -390.5107 -9.644631 -13.8469 -9.5414849 -5.5455079 -390.5107 0 45300 -390.51072 -390.51072 -1.1389154 -1.2171031 -1.0589997 -1.1406434 -390.51072 0 45400 -390.51072 -390.51072 -0.089834368 -0.14419037 -0.046782863 -0.07852987 -390.51072 0 45500 -390.51072 -390.51072 0.001320738 -0.007487794 -0.023970962 0.03542097 -390.51072 0 45600 -390.51072 -390.51072 -6.2526576e-05 0.00022600473 -0.00050081333 8.7228872e-05 -390.51072 0 45700 -390.51072 -390.51072 0.00033746657 0.00035873237 0.00068487314 -3.1205784e-05 -390.51072 0 45800 -390.51072 -390.51072 0.0023538456 0.0034662906 0.0021892582 0.0014059879 -390.51072 0 45900 -390.51072 -390.51072 0.00010817802 0.00013024603 -6.0877954e-05 0.00025516599 -390.51072 0 46000 -390.51072 -390.51072 -7.5906938e-06 -0.00028086733 8.4711758e-05 0.0001733835 -390.51072 0 46018 -390.51072 -390.51072 -1.2919481e-05 -1.9038485e-05 -0.00044007208 0.00042035212 -390.51072 0 Loop time of 0.521553 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510699848 -390.510717694 -390.510717694 Force two-norm initial, final = 0.0256812 7.46256e-07 Force max component initial, final = 0.0166749 5.29938e-07 Final line search alpha, max atom move = 1 5.29938e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44146 | 0.44146 | 0.44146 | 0.0 | 84.64 Neigh | 0.0056953 | 0.0056953 | 0.0056953 | 0.0 | 1.09 Comm | 0.017005 | 0.017005 | 0.017005 | 0.0 | 3.26 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.14 Other | | 0.0565 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46018 -390.5121 -390.5121 -3.21412 -11.715847 -4.8790241 6.9525114 -390.5121 0 46100 -390.51211 -390.51211 0.030665094 0.040956884 0.032283852 0.018754545 -390.51211 0 46200 -390.51211 -390.51211 -0.023497662 -0.033143718 -0.027061179 -0.010288088 -390.51211 0 46300 -390.51211 -390.51211 -0.019547789 -0.028618077 -0.013883099 -0.016142192 -390.51211 0 46384 -390.51211 -390.51211 0.00083137432 -0.0057909385 0.007709747 0.00057531452 -390.51211 0 Loop time of 0.284635 on 1 procs for 366 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512100095 -390.512108894 -390.512108894 Force two-norm initial, final = 0.020089 1.16899e-05 Force max component initial, final = 0.0141084 9.2841e-06 Final line search alpha, max atom move = 1 9.2841e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23663 | 0.23663 | 0.23663 | 0.0 | 83.14 Neigh | 0.0064459 | 0.0064459 | 0.0064459 | 0.0 | 2.26 Comm | 0.0093725 | 0.0093725 | 0.0093725 | 0.0 | 3.29 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.14 Other | | 0.03173 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46384 -390.51354 -390.51354 0.5038222 -11.103201 -2.4000836 15.014751 -390.51354 0 46400 -390.51354 -390.51354 1.2486619 1.037364 2.3605491 0.34807251 -390.51354 0 46500 -390.51355 -390.51355 2.0741948 1.423578 0.98209928 3.8169072 -390.51355 0 46600 -390.51355 -390.51355 -0.064247226 -0.048749129 -0.083656878 -0.060335671 -390.51355 0 46700 -390.51355 -390.51355 -0.035332829 -0.015659136 -0.043681664 -0.046657686 -390.51355 0 46800 -390.51355 -390.51355 0.010277989 0.01362279 0.013351341 0.0038598373 -390.51355 0 46900 -390.51355 -390.51355 0.00016807855 -0.00075211129 0.0035804881 -0.0023241412 -390.51355 0 46950 -390.51355 -390.51355 -0.0030569318 -0.0095400025 6.2366169e-06 0.0003629705 -390.51355 0 Loop time of 0.4007 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513537582 -390.51354528 -390.51354528 Force two-norm initial, final = 0.0240852 1.16883e-05 Force max component initial, final = 0.0180808 1.14885e-05 Final line search alpha, max atom move = 1 1.14885e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34037 | 0.34037 | 0.34037 | 0.0 | 84.94 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.53 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 3.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.14 Other | | 0.04451 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46950 -390.51501 -390.51501 -1.7562346 -7.6563419 -6.8185611 9.2061991 -390.51501 0 47000 -390.51502 -390.51502 -0.10472349 0.13908991 -0.15612034 -0.29714005 -390.51502 0 47100 -390.51502 -390.51502 0.33366654 0.28838228 0.3310764 0.38154093 -390.51502 0 47200 -390.51502 -390.51502 0.1070763 0.12422524 0.17972715 0.017276504 -390.51502 0 47300 -390.51502 -390.51502 0.0010425429 -0.0022890466 0.006346387 -0.00092971186 -390.51502 0 47400 -390.51502 -390.51502 0.00060458366 0.0011772534 -0.0023165549 0.0029530525 -390.51502 0 47500 -390.51502 -390.51502 -0.0023181228 0.0012795987 -0.00069510258 -0.0075388645 -390.51502 0 47587 -390.51502 -390.51502 0.00054977429 0.00069437077 5.5052234e-05 0.00089989987 -390.51502 0 Loop time of 0.456786 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515007222 -390.515016399 -390.515016399 Force two-norm initial, final = 0.0196539 1.49942e-06 Force max component initial, final = 0.0110862 1.08364e-06 Final line search alpha, max atom move = 1 1.08364e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38446 | 0.38446 | 0.38446 | 0.0 | 84.17 Neigh | 0.0056784 | 0.0056784 | 0.0056784 | 0.0 | 1.24 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 3.29 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.13 Other | | 0.05087 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47587 -390.51649 -390.51649 0.42801451 -4.9764428 -5.9548413 12.215328 -390.51649 0 47600 -390.51649 -390.51649 1.7385929 1.2283554 4.618676 -0.63125268 -390.51649 0 47700 -390.51649 -390.51649 0.25057269 -0.0052581872 0.2128716 0.54410467 -390.51649 0 47741 -390.51649 -390.51649 -0.001691776 0.011037945 -0.0053567882 -0.010756485 -390.51649 0 Loop time of 0.105851 on 1 procs for 154 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516485989 -390.516493006 -390.516493006 Force two-norm initial, final = 0.0199202 3.61441e-05 Force max component initial, final = 0.0147099 1.32922e-05 Final line search alpha, max atom move = 1 1.32922e-05 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08832 | 0.08832 | 0.08832 | 0.0 | 83.44 Neigh | 0.0025549 | 0.0025549 | 0.0025549 | 0.0 | 2.41 Comm | 0.0034742 | 0.0034742 | 0.0034742 | 0.0 | 3.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.13 Other | | 0.01134 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47741 -390.51796 -390.51796 0.6729427 -4.0359777 -6.0797275 12.134533 -390.51796 0 47800 -390.51797 -390.51797 0.1200075 0.27064629 -0.19532514 0.28470136 -390.51797 0 47900 -390.51797 -390.51797 0.00085655498 -0.041531381 0.027267183 0.016833863 -390.51797 0 47940 -390.51797 -390.51797 0.029020986 0.04486777 0.043314074 -0.0011188882 -390.51797 0 Loop time of 0.142081 on 1 procs for 199 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517963393 -390.517969755 -390.517969755 Force two-norm initial, final = 0.0196226 7.58837e-05 Force max component initial, final = 0.0146126 5.40306e-05 Final line search alpha, max atom move = 1 5.40306e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12024 | 0.12024 | 0.12024 | 0.0 | 84.63 Neigh | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.84 Comm | 0.004714 | 0.004714 | 0.004714 | 0.0 | 3.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.14 Other | | 0.01568 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47940 -390.51943 -390.51943 5.0246524 -4.7350781 -1.5051673 21.314203 -390.51943 0 48000 -390.51944 -390.51944 -0.32770008 0.32804108 -0.69918148 -0.61195984 -390.51944 0 48100 -390.51944 -390.51944 0.090401949 0.017048531 0.0047723191 0.249385 -390.51944 0 48200 -390.51944 -390.51944 -0.080930395 -0.097216545 -0.076335924 -0.069238715 -390.51944 0 48300 -390.51944 -390.51944 0.0077644352 0.02016578 -0.0030470015 0.0061745268 -390.51944 0 48400 -390.51944 -390.51944 0.00507192 0.0066107799 0.003911754 0.004693226 -390.51944 0 48449 -390.51944 -390.51944 -4.5280224e-05 -0.0011075663 -1.7179106e-05 0.00098890476 -390.51944 0 Loop time of 0.376312 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519433011 -390.519438074 -390.519438074 Force two-norm initial, final = 0.0273646 1.80746e-06 Force max component initial, final = 0.0256668 1.33377e-06 Final line search alpha, max atom move = 1 1.33377e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31853 | 0.31853 | 0.31853 | 0.0 | 84.65 Neigh | 0.002615 | 0.002615 | 0.002615 | 0.0 | 0.69 Comm | 0.012406 | 0.012406 | 0.012406 | 0.0 | 3.30 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.14 Other | | 0.04215 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14463 ave 14463 max 14463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14463 Ave neighs/atom = 124.681 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48449 -390.52089 -390.52089 3.8131122 1.9464855 -6.297124 15.789975 -390.52089 0 48500 -390.52089 -390.52089 -0.07065672 0.26242475 -1.249218 0.77482305 -390.52089 0 48600 -390.52089 -390.52089 0.071667448 0.14783249 -0.20455807 0.27172793 -390.52089 0 48700 -390.52089 -390.52089 0.033529758 0.030965782 0.018580297 0.051043194 -390.52089 0 48747 -390.52089 -390.52089 0.049476636 0.044059814 0.065111057 0.039259036 -390.52089 0 Loop time of 0.205985 on 1 procs for 298 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520885028 -390.520893075 -390.520893075 Force two-norm initial, final = 0.0225032 0.000107631 Force max component initial, final = 0.0190147 7.8411e-05 Final line search alpha, max atom move = 1 7.8411e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17326 | 0.17326 | 0.17326 | 0.0 | 84.11 Neigh | 0.0027936 | 0.0027936 | 0.0027936 | 0.0 | 1.36 Comm | 0.0069456 | 0.0069456 | 0.0069456 | 0.0 | 3.37 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.14 Other | | 0.02262 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48747 -390.52231 -390.52231 6.6796417 -0.00082465459 -3.0562273 23.095977 -390.52231 0 48800 -390.52232 -390.52232 -2.437106 0.79009466 -2.5377115 -5.5637013 -390.52232 0 48900 -390.52232 -390.52232 -2.8247228 -3.5940042 -3.3083826 -1.5717815 -390.52232 0 49000 -390.52232 -390.52232 0.16893064 0.017941315 0.11686617 0.37198444 -390.52232 0 49034 -390.52232 -390.52232 -0.0038027397 0.013197769 -0.0095918906 -0.015014097 -390.52232 0 Loop time of 0.214179 on 1 procs for 287 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522313749 -390.522322012 -390.522322012 Force two-norm initial, final = 0.0289632 4.80307e-05 Force max component initial, final = 0.0278131 1.808e-05 Final line search alpha, max atom move = 1 1.808e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18086 | 0.18086 | 0.18086 | 0.0 | 84.44 Neigh | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 0.93 Comm | 0.0069971 | 0.0069971 | 0.0069971 | 0.0 | 3.27 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.14 Other | | 0.02397 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49034 -390.52371 -390.52371 8.1906687 2.9374604 -3.639992 25.274538 -390.52371 0 49100 -390.52372 -390.52372 4.886819 3.9863329 5.7479696 4.9261546 -390.52372 0 49200 -390.52372 -390.52372 -0.0089012151 -0.047497658 -0.13483368 0.15562769 -390.52372 0 49235 -390.52372 -390.52372 -0.036123771 -0.086160993 -0.022391576 0.00018125649 -390.52372 0 Loop time of 0.160142 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523709952 -390.523715655 -390.523715655 Force two-norm initial, final = 0.0317081 0.000116132 Force max component initial, final = 0.0304371 0.000103762 Final line search alpha, max atom move = 1 0.000103762 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13427 | 0.13427 | 0.13427 | 0.0 | 83.84 Neigh | 0.001884 | 0.001884 | 0.001884 | 0.0 | 1.18 Comm | 0.0053463 | 0.0053463 | 0.0053463 | 0.0 | 3.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.12 Other | | 0.0184 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49235 -390.52506 -390.52506 10.892703 5.5521444 -2.2836609 29.409625 -390.52506 0 49300 -390.52506 -390.52506 0.26180206 0.48400707 -0.23290675 0.53430587 -390.52506 0 49400 -390.52507 -390.52507 0.89040156 1.1139831 0.57348491 0.98373669 -390.52507 0 49452 -390.52507 -390.52507 -0.10343149 -0.10449837 -0.2057485 -4.7590169e-05 -390.52507 0 Loop time of 0.152983 on 1 procs for 217 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525060152 -390.525065126 -390.525065126 Force two-norm initial, final = 0.0366766 0.000304053 Force max component initial, final = 0.0354172 0.000247786 Final line search alpha, max atom move = 1 0.000247786 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12734 | 0.12734 | 0.12734 | 0.0 | 83.24 Neigh | 0.0035627 | 0.0035627 | 0.0035627 | 0.0 | 2.33 Comm | 0.0051594 | 0.0051594 | 0.0051594 | 0.0 | 3.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.14 Other | | 0.01666 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49452 -390.52635 -390.52635 12.930369 6.7697275 -1.8825767 33.903957 -390.52635 0 49500 -390.52635 -390.52635 -1.4241855 0.24671156 -2.1271024 -2.3921656 -390.52635 0 49600 -390.52635 -390.52635 -1.0036184 -2.1259024 -0.45324222 -0.43171059 -390.52635 0 49700 -390.52636 -390.52636 -0.16139533 -0.29445945 -0.039668862 -0.15005767 -390.52636 0 49800 -390.52636 -390.52636 0.052225122 0.16515995 0.037180177 -0.045664758 -390.52636 0 49882 -390.52636 -390.52636 -0.012321524 -0.0046986184 -0.027840003 -0.0044259492 -390.52636 0 Loop time of 0.317859 on 1 procs for 430 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526348837 -390.526355053 -390.526355053 Force two-norm initial, final = 0.0420904 3.64455e-05 Force max component initial, final = 0.0408301 3.35287e-05 Final line search alpha, max atom move = 1 3.35287e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26365 | 0.26365 | 0.26365 | 0.0 | 82.94 Neigh | 0.0076039 | 0.0076039 | 0.0076039 | 0.0 | 2.39 Comm | 0.010759 | 0.010759 | 0.010759 | 0.0 | 3.38 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.14 Other | | 0.03535 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49882 -390.52758 -390.52758 14.076414 8.2286855 -2.563878 36.564434 -390.52758 0 49900 -390.52759 -390.52759 1.516555 0.85922701 2.6702695 1.0201684 -390.52759 0 50000 -390.52759 -390.52759 4.9075187 0.22007057 7.2277646 7.2747209 -390.52759 0 50070 -390.52759 -390.52759 0.037002618 0.040097691 0.012495513 0.058414651 -390.52759 0 Loop time of 0.142371 on 1 procs for 188 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527580214 -390.527589831 -390.527589831 Force two-norm initial, final = 0.0455937 0.00012277 Force max component initial, final = 0.0440347 7.03464e-05 Final line search alpha, max atom move = 1 7.03464e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1135 | 0.1135 | 0.1135 | 0.0 | 79.72 Neigh | 0.0085998 | 0.0085998 | 0.0085998 | 0.0 | 6.04 Comm | 0.0049839 | 0.0049839 | 0.0049839 | 0.0 | 3.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.14 Other | | 0.01505 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50070 -390.52876 -390.52876 13.727087 10.832819 -3.2122831 33.560726 -390.52876 0 50100 -390.52876 -390.52876 -4.9618243 0.68374164 -8.2580868 -7.3111278 -390.52876 0 50200 -390.52877 -390.52877 0.33176394 0.45631172 0.28932519 0.2496549 -390.52877 0 50300 -390.52877 -390.52877 -0.26681034 -0.58674292 -0.13481307 -0.078875033 -390.52877 0 50400 -390.52877 -390.52877 -0.022905188 -0.0538599 -0.042787534 0.02793187 -390.52877 0 50500 -390.52877 -390.52877 -0.0065218896 -0.0066942577 -0.0083382292 -0.0045331817 -390.52877 0 50600 -390.52877 -390.52877 0.0344273 0.058129927 0.048182304 -0.0030303319 -390.52877 0 50700 -390.52877 -390.52877 0.0073804932 0.016524463 0.0022679659 0.0033490509 -390.52877 0 50748 -390.52877 -390.52877 0.014803781 0.03006248 0.007145381 0.0072034831 -390.52877 0 Loop time of 0.498458 on 1 procs for 678 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528755285 -390.528766132 -390.528766132 Force two-norm initial, final = 0.0431215 4.51757e-05 Force max component initial, final = 0.0404185 3.62066e-05 Final line search alpha, max atom move = 1 3.62066e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41707 | 0.41707 | 0.41707 | 0.0 | 83.67 Neigh | 0.0081105 | 0.0081105 | 0.0081105 | 0.0 | 1.63 Comm | 0.016833 | 0.016833 | 0.016833 | 0.0 | 3.38 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.13 Other | | 0.05565 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50748 -390.52986 -390.52986 20.079415 12.615705 -0.079531205 47.702071 -390.52986 0 50800 -390.52988 -390.52988 1.3578747 1.2527165 0.88879059 1.9321172 -390.52988 0 50900 -390.52989 -390.52989 -0.47339438 -0.49680794 -0.49381477 -0.42956043 -390.52989 0 51000 -390.52989 -390.52989 -0.31084496 -0.41873444 -0.31900007 -0.19480035 -390.52989 0 51100 -390.52989 -390.52989 -0.012795739 -0.0070347256 -0.017973301 -0.013379189 -390.52989 0 51200 -390.52989 -390.52989 6.3286701e-05 0.023027944 -0.020189053 -0.0026490308 -390.52989 0 51300 -390.52989 -390.52989 0.00030593118 0.0044311023 0.00060899108 -0.0041222999 -390.52989 0 51400 -390.52989 -390.52989 -0.00070472658 -0.0019578042 0.00097579866 -0.0011321742 -390.52989 0 51500 -390.52989 -390.52989 -0.0030480488 -0.0063654096 -0.0073512411 0.0045725043 -390.52989 0 51600 -390.52989 -390.52989 -0.0053941377 -0.016214692 -0.0025226344 0.0025549128 -390.52989 0 51700 -390.52989 -390.52989 -0.0016215868 -0.00055409028 -0.0020132791 -0.002297391 -390.52989 0 51800 -390.52989 -390.52989 -0.00069013298 -0.00090504836 0.00039293972 -0.0015582903 -390.52989 0 51877 -390.52989 -390.52989 -0.00053456082 -0.00076918822 -0.0001514492 -0.00068304503 -390.52989 0 Loop time of 0.796268 on 1 procs for 1129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529863044 -390.529885658 -390.529885658 Force two-norm initial, final = 0.0596783 1.27e-06 Force max component initial, final = 0.0574513 9.26445e-07 Final line search alpha, max atom move = 1 9.26445e-07 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66657 | 0.66657 | 0.66657 | 0.0 | 83.71 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 1.67 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 3.36 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.14 Other | | 0.08833 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51877 -390.53094 -390.53094 24.420773 15.322242 2.0854266 55.854651 -390.53094 0 51900 -390.53095 -390.53095 1.5003971 4.334817 3.2760921 -3.1097177 -390.53095 0 52000 -390.53096 -390.53096 0.033794785 -0.10081309 0.15532048 0.046876964 -390.53096 0 52100 -390.53096 -390.53096 -0.48918503 -0.33895917 -0.59669837 -0.53189755 -390.53096 0 52200 -390.53096 -390.53096 -0.068724348 -0.030302249 0.050278255 -0.22614905 -390.53096 0 52300 -390.53096 -390.53096 0.047787304 0.051089976 0.083375265 0.0088966698 -390.53096 0 52400 -390.53096 -390.53096 0.050618787 0.032525349 0.067546531 0.05178448 -390.53096 0 52500 -390.53096 -390.53096 -0.0019479599 -0.0033858271 -0.0032126356 0.00075458286 -390.53096 0 52600 -390.53096 -390.53096 0.0052869284 0.0075461243 0.0013020153 0.0070126456 -390.53096 0 52700 -390.53096 -390.53096 0.00016709436 0.00057350724 0.0009867366 -0.0010589608 -390.53096 0 52800 -390.53096 -390.53096 -0.00021998127 -0.00016746204 -0.00019584509 -0.00029663669 -390.53096 0 52900 -390.53096 -390.53096 4.0480245e-07 -4.5832022e-08 8.028003e-06 -6.7677636e-06 -390.53096 0 53000 -390.53096 -390.53096 -1.3033102e-07 2.5781586e-06 -1.6861545e-06 -1.2829972e-06 -390.53096 0 53077 -390.53096 -390.53096 -3.5738337e-09 -1.1544176e-08 -8.6219714e-09 9.4446467e-09 -390.53096 0 Loop time of 0.864634 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530940239 -390.530955757 -390.530955757 Force two-norm initial, final = 0.0700866 3.1098e-11 Force max component initial, final = 0.0672738 1.39048e-11 Final line search alpha, max atom move = 1 1.39048e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72489 | 0.72489 | 0.72489 | 0.0 | 83.84 Neigh | 0.012781 | 0.012781 | 0.012781 | 0.0 | 1.48 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 3.34 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.03 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.14 Other | | 0.09664 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53077 -390.53183 -390.53183 -2.6670537 1.1307686 -3.8956824 -5.2362473 -390.53183 0 53100 -390.53183 -390.53183 -0.00435505 0.031117382 -0.30137172 0.25718919 -390.53183 0 53200 -390.53183 -390.53183 -0.045699402 0.018219719 0.039024753 -0.19434268 -390.53183 0 53300 -390.53183 -390.53183 -0.0075151058 -0.0056528532 0.0043234607 -0.021215925 -390.53183 0 53400 -390.53183 -390.53183 -0.0063842198 0.0062249029 -0.010895766 -0.014481796 -390.53183 0 53500 -390.53183 -390.53183 -0.0015539931 -0.0072480802 0.0029604999 -0.00037439907 -390.53183 0 53600 -390.53183 -390.53183 -0.0017941893 -0.00032994137 -0.00072231328 -0.0043303132 -390.53183 0 53700 -390.53183 -390.53183 -0.00053711898 -0.00098920604 -0.0009593742 0.0003372233 -390.53183 0 53800 -390.53183 -390.53183 2.9937081e-06 2.9526079e-05 -2.2322113e-05 1.7771582e-06 -390.53183 0 53900 -390.53183 -390.53183 -8.3213855e-07 5.6839454e-06 -6.3657562e-06 -1.8146049e-06 -390.53183 0 53978 -390.53183 -390.53183 -1.4650808e-07 -2.0957876e-07 -1.4541336e-07 -8.4532127e-08 -390.53183 0 Loop time of 0.632728 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531833662 -390.531834023 -390.531834023 Force two-norm initial, final = 0.00819128 3.24565e-10 Force max component initial, final = 0.00630699 2.52433e-10 Final line search alpha, max atom move = 1 2.52433e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53829 | 0.53829 | 0.53829 | 0.0 | 85.08 Neigh | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.16 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 3.29 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.14 Other | | 0.07154 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53978 -390.53248 -390.53248 -4.0138113 -0.31806117 -3.9609182 -7.7624545 -390.53248 0 54000 -390.53248 -390.53248 1.975829 2.8788948 -1.3001465 4.3487387 -390.53248 0 54100 -390.53248 -390.53248 0.084272868 0.042461148 0.018684975 0.19167248 -390.53248 0 54200 -390.53248 -390.53248 -0.010929666 0.00083364374 0.0050514404 -0.038674083 -390.53248 0 54300 -390.53248 -390.53248 -0.024202536 -0.014294082 -0.02473075 -0.033582777 -390.53248 0 54400 -390.53248 -390.53248 0.0048267647 -0.00020313392 0.0048581316 0.0098252964 -390.53248 0 54500 -390.53248 -390.53248 0.0022259362 -0.0014212299 0.0058929468 0.0022060916 -390.53248 0 54600 -390.53248 -390.53248 0.0014414592 0.0035915052 -0.00023825937 0.00097113182 -390.53248 0 54700 -390.53248 -390.53248 0.00028261691 0.0010661444 -0.001090218 0.00087192434 -390.53248 0 54800 -390.53248 -390.53248 -0.0011817314 -0.0014865196 -0.0018142356 -0.00024443901 -390.53248 0 54900 -390.53248 -390.53248 5.9644136e-05 -0.00017112683 0.00015156766 0.00019849159 -390.53248 0 55000 -390.53248 -390.53248 3.6620512e-06 0.00016217563 -6.4280269e-05 -8.6909209e-05 -390.53248 0 55048 -390.53248 -390.53248 0.00023543385 0.00023518968 0.00022166495 0.00024944693 -390.53248 0 Loop time of 0.744909 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532475862 -390.532477291 -390.532477291 Force two-norm initial, final = 0.0108344 5.06994e-07 Force max component initial, final = 0.00934975 3.00455e-07 Final line search alpha, max atom move = 1 3.00455e-07 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63427 | 0.63427 | 0.63427 | 0.0 | 85.15 Neigh | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 0.27 Comm | 0.024358 | 0.024358 | 0.024358 | 0.0 | 3.27 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.03 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.14 Other | | 0.08301 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55048 -390.53287 -390.53287 -1.1127906 3.4875323 -3.8084338 -3.0174704 -390.53287 0 55100 -390.53287 -390.53287 -0.14726719 -0.036354917 -0.40710613 0.0016594785 -390.53287 0 55200 -390.53287 -390.53287 0.0022736212 0.019580273 0.025069645 -0.037829055 -390.53287 0 55300 -390.53287 -390.53287 0.004641148 0.0031241732 0.0061422173 0.0046570536 -390.53287 0 55400 -390.53287 -390.53287 0.00075362623 0.017114167 0.0019355426 -0.016788831 -390.53287 0 55500 -390.53287 -390.53287 -0.0010724583 -0.0026905905 -0.00030425327 -0.00022253104 -390.53287 0 55600 -390.53287 -390.53287 -0.00062620062 -0.0005670922 -0.0011210547 -0.00019045499 -390.53287 0 55700 -390.53287 -390.53287 -0.0011997284 -0.00176938 0.0010217271 -0.0028515322 -390.53287 0 55800 -390.53287 -390.53287 -2.7191617e-05 9.442766e-05 0.00071744827 -0.00089345078 -390.53287 0 55900 -390.53287 -390.53287 1.8820791e-05 3.7879467e-05 1.2923515e-07 1.845367e-05 -390.53287 0 56000 -390.53287 -390.53287 -2.4334074e-08 9.9148576e-10 -5.2973163e-08 -2.1020544e-08 -390.53287 0 56100 -390.53287 -390.53287 7.9528586e-09 1.0599722e-08 6.2255287e-09 7.0333254e-09 -390.53287 0 Loop time of 0.76543 on 1 procs for 1052 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532867138 -390.532867338 -390.532867338 Force two-norm initial, final = 0.00727666 1.78946e-11 Force max component initial, final = 0.00458715 1.27669e-11 Final line search alpha, max atom move = 1 1.27669e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6517 | 0.6517 | 0.6517 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024999 | 0.024999 | 0.024999 | 0.0 | 3.27 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.14 Other | | 0.08748 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56100 -390.53299 -390.53299 -4.9159389 -0.93968239 -4.301875 -9.5062593 -390.53299 0 56200 -390.53299 -390.53299 -0.59875656 -0.67755719 -0.58184305 -0.53686943 -390.53299 0 56300 -390.53299 -390.53299 0.022441113 0.042114514 0.0096404893 0.015568337 -390.53299 0 56383 -390.53299 -390.53299 -0.0028135162 0.028458627 -0.012402911 -0.024496265 -390.53299 0 Loop time of 0.206009 on 1 procs for 283 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532988259 -390.532989778 -390.532989778 Force two-norm initial, final = 0.0130515 5.03616e-05 Force max component initial, final = 0.01145 3.42771e-05 Final line search alpha, max atom move = 1 3.42771e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17394 | 0.17394 | 0.17394 | 0.0 | 84.43 Neigh | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 1.01 Comm | 0.0067825 | 0.0067825 | 0.0067825 | 0.0 | 3.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.14 Other | | 0.02288 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56383 -390.5328 -390.5328 -0.18374309 -8.5296599 7.9271322 0.051298506 -390.5328 0 56400 -390.5328 -390.5328 0.012102136 0.0083944788 0.012915605 0.014996325 -390.5328 0 56500 -390.5328 -390.5328 -0.00029456047 -0.0082534484 0.0031548738 0.0042148932 -390.5328 0 56600 -390.5328 -390.5328 0.00049076959 -0.00081673451 0.0006746558 0.0016143875 -390.5328 0 56700 -390.5328 -390.5328 -0.00055398808 -0.00026058807 -0.00047993067 -0.0009214455 -390.5328 0 56723 -390.5328 -390.5328 3.579205e-05 0.00010179486 -0.0003452544 0.00035083568 -390.5328 0 Loop time of 0.238397 on 1 procs for 340 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532804816 -390.532804928 -390.532804928 Force two-norm initial, final = 0.0140255 9.95622e-07 Force max component initial, final = 0.0102736 4.22567e-07 Final line search alpha, max atom move = 1 4.22567e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2037 | 0.2037 | 0.2037 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007808 | 0.007808 | 0.007808 | 0.0 | 3.28 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.13 Other | | 0.02651 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56723 -390.53226 -390.53226 5.1438421 -4.710048 8.7981098 11.343464 -390.53226 0 56800 -390.53227 -390.53227 -0.9231186 -0.83146257 -0.91437132 -1.0235219 -390.53227 0 56900 -390.53227 -390.53227 0.023370587 -0.019561635 -0.026309759 0.11598315 -390.53227 0 57000 -390.53227 -390.53227 -5.6675068e-05 0.011672938 -0.012099966 0.00025700363 -390.53227 0 57100 -390.53227 -390.53227 -0.0025102178 -0.0045987281 -0.0010382588 -0.0018936664 -390.53227 0 57200 -390.53227 -390.53227 -0.0003948447 6.9488895e-05 -0.0011003097 -0.00015371332 -390.53227 0 57300 -390.53227 -390.53227 -1.3639322e-05 7.480347e-06 -8.3961586e-06 -4.0002155e-05 -390.53227 0 57400 -390.53227 -390.53227 -1.2082974e-05 -1.76072e-05 -7.1108435e-06 -1.1530878e-05 -390.53227 0 57500 -390.53227 -390.53227 7.6795584e-07 8.0418536e-07 6.020601e-07 8.9762205e-07 -390.53227 0 57544 -390.53227 -390.53227 -9.6890961e-09 -9.3918499e-09 -8.0205665e-09 -1.1654872e-08 -390.53227 0 Loop time of 0.564144 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53226447 -390.532266475 -390.532266475 Force two-norm initial, final = 0.0186266 2.13111e-11 Force max component initial, final = 0.0136627 1.40378e-11 Final line search alpha, max atom move = 1 1.40378e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48043 | 0.48043 | 0.48043 | 0.0 | 85.16 Neigh | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.26 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 3.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.14 Other | | 0.06293 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14481 ave 14481 max 14481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14481 Ave neighs/atom = 124.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57544 -390.53138 -390.53138 4.6697774 -6.300607 9.8415433 10.468396 -390.53138 0 57600 -390.53139 -390.53139 0.36121873 0.20950095 0.52362429 0.35053094 -390.53139 0 57700 -390.53139 -390.53139 -0.077256773 0.024358252 0.10348768 -0.35961625 -390.53139 0 57800 -390.53139 -390.53139 0.00065968502 -0.00077523894 0.0031118394 -0.00035754543 -390.53139 0 57853 -390.53139 -390.53139 0.0001233363 9.863716e-05 -0.00019780516 0.0004691769 -390.53139 0 Loop time of 0.225799 on 1 procs for 309 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531384661 -390.531386683 -390.531386683 Force two-norm initial, final = 0.0192375 1.28462e-06 Force max component initial, final = 0.0126088 5.65106e-07 Final line search alpha, max atom move = 1 5.65106e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19076 | 0.19076 | 0.19076 | 0.0 | 84.48 Neigh | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 0.80 Comm | 0.0074987 | 0.0074987 | 0.0074987 | 0.0 | 3.32 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.14 Other | | 0.02536 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57853 -390.53019 -390.53019 4.8595843 -4.7418685 8.4889521 10.831669 -390.53019 0 57900 -390.53019 -390.53019 -0.90844284 -1.7967695 -0.65743806 -0.271121 -390.53019 0 58000 -390.53019 -390.53019 0.049386236 0.049691891 0.067377295 0.031089523 -390.53019 0 58100 -390.53019 -390.53019 4.7137588e-05 0.0001432316 0.00028190032 -0.00028371916 -390.53019 0 58200 -390.53019 -390.53019 1.8244738e-05 -1.6391679e-05 -5.7116551e-05 0.00012824245 -390.53019 0 58300 -390.53019 -390.53019 -2.4593485e-05 -2.0801265e-05 -2.5143917e-05 -2.7835274e-05 -390.53019 0 58389 -390.53019 -390.53019 1.7625607e-09 5.1243558e-09 -3.7600963e-09 3.9234227e-09 -390.53019 0 Loop time of 0.412162 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530185535 -390.530187068 -390.530187068 Force two-norm initial, final = 0.0178238 4.10316e-11 Force max component initial, final = 0.0130465 8.42847e-12 Final line search alpha, max atom move = 1 8.42847e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34973 | 0.34973 | 0.34973 | 0.0 | 84.85 Neigh | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.22 Comm | 0.013651 | 0.013651 | 0.013651 | 0.0 | 3.31 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.14 Other | | 0.04719 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58389 -390.5287 -390.5287 -6.520772 -11.730969 7.8630387 -15.694385 -390.5287 0 58400 -390.52871 -390.52871 4.2994605 6.9911734 2.0300237 3.8771844 -390.52871 0 58500 -390.52871 -390.52871 0.16499203 0.12178727 0.17591293 0.19727588 -390.52871 0 58600 -390.52871 -390.52871 -0.0037152807 0.0014389067 -0.10352383 0.090939083 -390.52871 0 58700 -390.52871 -390.52871 0.0051240977 0.0082531225 0.0014305789 0.0056885916 -390.52871 0 58708 -390.52871 -390.52871 0.059868847 0.031087082 0.10867728 0.039842176 -390.52871 0 Loop time of 0.225098 on 1 procs for 319 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528703803 -390.528707917 -390.528707917 Force two-norm initial, final = 0.0259008 0.000144933 Force max component initial, final = 0.0189037 0.000130896 Final line search alpha, max atom move = 1 0.000130896 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18964 | 0.18964 | 0.18964 | 0.0 | 84.25 Neigh | 0.0027688 | 0.0027688 | 0.0027688 | 0.0 | 1.23 Comm | 0.0074878 | 0.0074878 | 0.0074878 | 0.0 | 3.33 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.14 Other | | 0.02481 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58708 -390.52702 -390.52702 -1.795778 -7.0016219 7.8312754 -6.2169876 -390.52702 0 58800 -390.52702 -390.52702 0.044948774 0.055025686 0.044669724 0.035150913 -390.52702 0 58900 -390.52702 -390.52702 0.32509893 0.38678627 0.39596355 0.19254698 -390.52702 0 59000 -390.52702 -390.52702 -0.011232809 -0.012282999 -0.016621248 -0.0047941794 -390.52702 0 59100 -390.52702 -390.52702 0.020518486 0.034032258 0.001371847 0.026151353 -390.52702 0 59200 -390.52702 -390.52702 0.0091078987 0.004760851 0.0012610071 0.021301838 -390.52702 0 59300 -390.52702 -390.52702 0.0024272296 -0.0008466187 0.011852669 -0.0037243613 -390.52702 0 59400 -390.52702 -390.52702 0.001232224 -0.0029308063 0.0023398372 0.0042876412 -390.52702 0 59500 -390.52702 -390.52702 0.00011606013 0.00085559552 -0.00053912478 3.1709664e-05 -390.52702 0 59600 -390.52702 -390.52702 0.00011335969 0.00013887427 0.00014925564 5.1949152e-05 -390.52702 0 59700 -390.52702 -390.52702 6.5784811e-06 3.6962534e-05 -1.3610575e-05 -3.6165153e-06 -390.52702 0 59800 -390.52702 -390.52702 6.4464447e-07 6.6491153e-07 4.0035709e-07 8.686648e-07 -390.52702 0 59900 -390.52702 -390.52702 4.2974124e-09 -5.0909978e-09 8.319994e-09 9.6632411e-09 -390.52702 0 60000 -390.52702 -390.52702 3.4288405e-09 3.3973529e-09 1.0423915e-08 -3.5347465e-09 -390.52702 0 60097 -390.52702 -390.52702 1.5422044e-10 1.5986226e-09 -3.096987e-10 -8.2626262e-10 -390.52702 0 Loop time of 0.963925 on 1 procs for 1389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527017511 -390.527023057 -390.527023057 Force two-norm initial, final = 0.0165468 4.23452e-12 Force max component initial, final = 0.00943252 1.9255e-12 Final line search alpha, max atom move = 1 1.9255e-12 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82106 | 0.82106 | 0.82106 | 0.0 | 85.18 Neigh | 0.0021424 | 0.0021424 | 0.0021424 | 0.0 | 0.22 Comm | 0.031373 | 0.031373 | 0.031373 | 0.0 | 3.25 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.03 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.14 Other | | 0.1077 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60097 -390.52511 -390.52511 1.8038768 -6.1862041 10.484819 1.1130156 -390.52511 0 60100 -390.52511 -390.52511 10.57837 -13.49401 21.443672 23.785448 -390.52511 0 60200 -390.52512 -390.52512 0.013881999 0.022234338 -0.0072355065 0.026647164 -390.52512 0 60300 -390.52512 -390.52512 -0.012968153 -0.0097977843 -0.016549782 -0.012556894 -390.52512 0 60400 -390.52512 -390.52512 -0.041864418 -0.058776426 -0.05966181 -0.0071550194 -390.52512 0 60480 -390.52512 -390.52512 -0.0011223743 0.00038531277 -0.00066215637 -0.0030902792 -390.52512 0 Loop time of 0.265853 on 1 procs for 383 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525112632 -390.52512238 -390.52512238 Force two-norm initial, final = 0.017489 4.69303e-06 Force max component initial, final = 0.0126286 3.72215e-06 Final line search alpha, max atom move = 1 3.72215e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22548 | 0.22548 | 0.22548 | 0.0 | 84.82 Neigh | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.69 Comm | 0.0087931 | 0.0087931 | 0.0087931 | 0.0 | 3.31 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.15 Other | | 0.02929 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60480 -390.52303 -390.52303 -5.3784917 -7.1011789 4.8200916 -13.854388 -390.52303 0 60500 -390.52304 -390.52304 -1.4949507 -6.5774088 0.18950983 1.9030467 -390.52304 0 60600 -390.52304 -390.52304 0.6975955 0.29330906 0.75850853 1.0409689 -390.52304 0 60700 -390.52304 -390.52304 -0.087023641 -0.1313988 -0.0055887859 -0.12408334 -390.52304 0 60800 -390.52304 -390.52304 0.037363625 0.10421586 -0.023971495 0.031846509 -390.52304 0 60900 -390.52304 -390.52304 -0.0067172244 -0.0043654131 -0.007962392 -0.007823868 -390.52304 0 61000 -390.52304 -390.52304 4.0550349e-05 -4.5837373e-05 7.3104524e-05 9.4383897e-05 -390.52304 0 61067 -390.52304 -390.52304 3.0400405e-06 8.2232838e-06 -7.2047185e-07 1.6173096e-06 -390.52304 0 Loop time of 0.430154 on 1 procs for 587 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523031912 -390.523037571 -390.523037571 Force two-norm initial, final = 0.0203528 1.03333e-08 Force max component initial, final = 0.0166871 9.90456e-09 Final line search alpha, max atom move = 1 9.90456e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3644 | 0.3644 | 0.3644 | 0.0 | 84.71 Neigh | 0.0024447 | 0.0024447 | 0.0024447 | 0.0 | 0.57 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 3.31 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.14 Other | | 0.04833 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61067 -390.52078 -390.52078 7.8115514 -1.2164044 12.091375 12.559684 -390.52078 0 61100 -390.52079 -390.52079 -1.1250901 -3.0751799 -0.51048707 0.21039661 -390.52079 0 61200 -390.52079 -390.52079 -0.11940342 -0.15854549 -0.061073252 -0.13859152 -390.52079 0 61300 -390.52079 -390.52079 0.010840651 -0.0048653301 -0.034323422 0.071710705 -390.52079 0 61400 -390.52079 -390.52079 0.048127023 0.042774212 0.048305888 0.05330097 -390.52079 0 61457 -390.52079 -390.52079 0.0025183624 -0.0066951236 0.0045965557 0.009653655 -390.52079 0 Loop time of 0.288858 on 1 procs for 390 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520775568 -390.520792121 -390.520792121 Force two-norm initial, final = 0.0245341 1.54331e-05 Force max component initial, final = 0.0151275 1.16273e-05 Final line search alpha, max atom move = 1 1.16273e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2436 | 0.2436 | 0.2436 | 0.0 | 84.33 Neigh | 0.0030241 | 0.0030241 | 0.0030241 | 0.0 | 1.05 Comm | 0.0095284 | 0.0095284 | 0.0095284 | 0.0 | 3.30 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.13 Other | | 0.03225 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61457 -390.51838 -390.51838 -3.2907483 -6.3463229 5.728167 -9.254089 -390.51838 0 61500 -390.51838 -390.51838 -0.084179322 -0.22901361 0.51065421 -0.53417857 -390.51838 0 61600 -390.51838 -390.51838 -0.13833191 -0.12792807 -0.18308763 -0.10398004 -390.51838 0 61700 -390.51838 -390.51838 -0.051562866 -0.072448204 -0.032841872 -0.049398521 -390.51838 0 61702 -390.51838 -390.51838 -0.0057142648 -0.0037602045 -0.0084590312 -0.0049235589 -390.51838 0 Loop time of 0.176857 on 1 procs for 245 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518377694 -390.518381615 -390.518381615 Force two-norm initial, final = 0.0162732 2.97174e-05 Force max component initial, final = 0.0111462 1.01884e-05 Final line search alpha, max atom move = 1 1.01884e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15004 | 0.15004 | 0.15004 | 0.0 | 84.84 Neigh | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.68 Comm | 0.0057065 | 0.0057065 | 0.0057065 | 0.0 | 3.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.13 Other | | 0.01962 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61702 -390.51582 -390.51582 11.146141 0.83803487 13.513532 19.086857 -390.51582 0 61800 -390.51584 -390.51584 0.44828023 0.45637107 0.50241754 0.38605209 -390.51584 0 61900 -390.51584 -390.51584 -0.012111742 -0.047671705 0.076723009 -0.065386529 -390.51584 0 62000 -390.51584 -390.51584 -0.0025539943 0.0046995465 -0.0082510225 -0.0041105071 -390.51584 0 62069 -390.51584 -390.51584 0.0017636414 0.0071897044 -0.00055803228 -0.001340748 -390.51584 0 Loop time of 0.265471 on 1 procs for 367 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515819794 -390.515839742 -390.515839742 Force two-norm initial, final = 0.0315532 1.00468e-05 Force max component initial, final = 0.0229892 8.65991e-06 Final line search alpha, max atom move = 1 8.65991e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22199 | 0.22199 | 0.22199 | 0.0 | 83.62 Neigh | 0.0053566 | 0.0053566 | 0.0053566 | 0.0 | 2.02 Comm | 0.0088201 | 0.0088201 | 0.0088201 | 0.0 | 3.32 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.14 Other | | 0.02888 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62069 -390.51316 -390.51316 2.7731323 -2.9061379 9.5464595 1.6790752 -390.51316 0 62100 -390.51317 -390.51317 -4.3447744 -12.165406 -2.1014556 1.2325382 -390.51317 0 62200 -390.51317 -390.51317 -0.065239655 -0.052284818 -0.1272317 -0.016202449 -390.51317 0 62300 -390.51317 -390.51317 0.031924633 0.11465425 -0.039635154 0.020754805 -390.51317 0 62400 -390.51317 -390.51317 -0.0014191475 0.00041345114 -0.0058838393 0.0012129457 -390.51317 0 62436 -390.51317 -390.51317 0.0020527869 -0.0013662421 0.0029733649 0.0045512377 -390.51317 0 Loop time of 0.267569 on 1 procs for 367 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513158552 -390.513166307 -390.513166307 Force two-norm initial, final = 0.0149074 1.07824e-05 Force max component initial, final = 0.0114985 5.48189e-06 Final line search alpha, max atom move = 1 5.48189e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22703 | 0.22703 | 0.22703 | 0.0 | 84.85 Neigh | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.58 Comm | 0.0086763 | 0.0086763 | 0.0086763 | 0.0 | 3.24 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.13 Other | | 0.02988 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14495 ave 14495 max 14495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14495 Ave neighs/atom = 124.957 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62436 -390.51039 -390.51039 5.0002007 3.0399569 7.3865283 4.5741168 -390.51039 0 62500 -390.5104 -390.5104 -0.0035532957 -0.0893968 0.32548698 -0.24675007 -390.5104 0 62600 -390.5104 -390.5104 0.080457173 0.30940863 -0.06634698 -0.0016901322 -390.5104 0 62700 -390.5104 -390.5104 0.055849602 0.16233293 0.054643614 -0.049427739 -390.5104 0 62800 -390.5104 -390.5104 -0.0071778717 -0.0085331956 -0.005568848 -0.0074315715 -390.5104 0 62900 -390.5104 -390.5104 0.0076969608 0.014248045 -0.0055628618 0.014405699 -390.5104 0 62964 -390.5104 -390.5104 0.000612635 0.00061616924 0.0012487379 -2.7002149e-05 -390.5104 0 Loop time of 0.354907 on 1 procs for 528 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510391882 -390.510400288 -390.510400288 Force two-norm initial, final = 0.0143991 1.91372e-06 Force max component initial, final = 0.00889707 1.50411e-06 Final line search alpha, max atom move = 1 1.50411e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30256 | 0.30256 | 0.30256 | 0.0 | 85.25 Neigh | 0.001842 | 0.001842 | 0.001842 | 0.0 | 0.52 Comm | 0.011601 | 0.011601 | 0.011601 | 0.0 | 3.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.14 Other | | 0.03832 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62964 -390.50754 -390.50754 9.8371334 1.4414219 11.761216 16.308762 -390.50754 0 63000 -390.50756 -390.50756 -0.72933631 -2.5731435 -0.078336638 0.46347117 -390.50756 0 63100 -390.50756 -390.50756 -0.16290569 -0.41944297 -0.029743941 -0.039530174 -390.50756 0 63200 -390.50756 -390.50756 0.055386423 0.077158302 0.072658626 0.01634234 -390.50756 0 63300 -390.50756 -390.50756 -0.022393977 -0.02117699 -0.041608423 -0.0043965195 -390.50756 0 63385 -390.50756 -390.50756 0.0066504306 0.0039571427 0.01106096 0.0049331895 -390.50756 0 Loop time of 0.292417 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507537308 -390.507555281 -390.507555281 Force two-norm initial, final = 0.0273957 1.56433e-05 Force max component initial, final = 0.019644 1.33231e-05 Final line search alpha, max atom move = 1 1.33231e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24579 | 0.24579 | 0.24579 | 0.0 | 84.05 Neigh | 0.0050459 | 0.0050459 | 0.0050459 | 0.0 | 1.73 Comm | 0.0097489 | 0.0097489 | 0.0097489 | 0.0 | 3.33 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.14 Other | | 0.03135 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63385 -390.50463 -390.50463 10.570347 4.7996571 11.456194 15.45519 -390.50463 0 63400 -390.50464 -390.50464 0.93204699 -0.57820273 0.82224639 2.5520973 -390.50464 0 63500 -390.50464 -390.50464 0.8790636 0.70875497 0.94656247 0.98187337 -390.50464 0 63600 -390.50464 -390.50464 0.22319092 0.26393111 1.1989575 -0.79331586 -390.50464 0 63700 -390.50464 -390.50464 0.0044919936 0.0033375039 0.015502536 -0.0053640589 -390.50464 0 63800 -390.50464 -390.50464 0.0273232 0.018519525 0.027439668 0.036010409 -390.50464 0 63900 -390.50464 -390.50464 0.00048257554 -4.038799e-05 0.00062571851 0.00086239609 -390.50464 0 64000 -390.50464 -390.50464 1.565455e-05 8.4608529e-06 -3.6422955e-05 7.4925753e-05 -390.50464 0 64100 -390.50464 -390.50464 -9.2627283e-06 2.4847758e-05 -2.3935062e-05 -2.8700881e-05 -390.50464 0 64200 -390.50464 -390.50464 3.1103295e-09 4.9160938e-08 -3.3007091e-07 2.9024096e-07 -390.50464 0 64300 -390.50464 -390.50464 6.9875507e-09 -5.1119854e-09 1.155493e-09 2.4919144e-08 -390.50464 0 64392 -390.50464 -390.50464 3.7894656e-09 4.6162984e-09 5.3225975e-09 1.429501e-09 -390.50464 0 Loop time of 0.721963 on 1 procs for 1007 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504628952 -390.504644305 -390.504644305 Force two-norm initial, final = 0.0268996 1.17477e-11 Force max component initial, final = 0.0186161 6.41132e-12 Final line search alpha, max atom move = 1 6.41132e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61459 | 0.61459 | 0.61459 | 0.0 | 85.13 Neigh | 0.0025833 | 0.0025833 | 0.0025833 | 0.0 | 0.36 Comm | 0.023446 | 0.023446 | 0.023446 | 0.0 | 3.25 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.14 Other | | 0.08013 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64392 -390.50167 -390.50167 14.657495 8.8698774 11.619191 23.483417 -390.50167 0 64400 -390.50168 -390.50168 4.613904 12.313346 1.3920979 0.13626751 -390.50168 0 64500 -390.50169 -390.50169 0.20760672 0.076926242 0.85789967 -0.31200575 -390.50169 0 64600 -390.50169 -390.50169 -0.11368461 -0.20584589 -0.18808653 0.052878602 -390.50169 0 64700 -390.50169 -390.50169 0.012415289 0.0012246448 0.024783315 0.011237908 -390.50169 0 64800 -390.50169 -390.50169 -0.011984944 -0.011148813 -0.022249627 -0.0025563927 -390.50169 0 64900 -390.50169 -390.50169 -0.012378758 -0.01894852 -0.0018368545 -0.016350901 -390.50169 0 65000 -390.50169 -390.50169 -0.0013401736 -0.0031218571 0.00081695796 -0.0017156217 -390.50169 0 65100 -390.50169 -390.50169 -1.6489367e-05 -2.0959504e-05 -1.1406599e-05 -1.7101999e-05 -390.50169 0 65112 -390.50169 -390.50169 1.997614e-05 -0.00027248284 5.8604563e-05 0.0002738067 -390.50169 0 Loop time of 0.503395 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501666742 -390.501686986 -390.501686986 Force two-norm initial, final = 0.0364134 4.71592e-07 Force max component initial, final = 0.0282869 3.29813e-07 Final line search alpha, max atom move = 1 3.29813e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42578 | 0.42578 | 0.42578 | 0.0 | 84.58 Neigh | 0.0056627 | 0.0056627 | 0.0056627 | 0.0 | 1.12 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 3.29 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.14 Other | | 0.05454 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65112 -390.49867 -390.49867 12.819216 8.0827922 10.829239 19.545618 -390.49867 0 65200 -390.49869 -390.49869 2.7127077 1.8965677 2.8629573 3.378598 -390.49869 0 65300 -390.49869 -390.49869 -0.01449341 0.12064151 -0.1741413 0.010019562 -390.49869 0 65400 -390.49869 -390.49869 0.15476467 0.10801467 0.069517999 0.28676135 -390.49869 0 65500 -390.49869 -390.49869 0.0050352797 0.0062039828 0.0057037881 0.0031980681 -390.49869 0 65546 -390.49869 -390.49869 -0.0040177195 0.0047880913 -0.0077952284 -0.0090460216 -390.49869 0 Loop time of 0.305263 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498672608 -390.498693021 -390.498693021 Force two-norm initial, final = 0.031478 1.59654e-05 Force max component initial, final = 0.0235441 1.08966e-05 Final line search alpha, max atom move = 1 1.08966e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25505 | 0.25505 | 0.25505 | 0.0 | 83.55 Neigh | 0.0070684 | 0.0070684 | 0.0070684 | 0.0 | 2.32 Comm | 0.010044 | 0.010044 | 0.010044 | 0.0 | 3.29 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.13 Other | | 0.03263 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65546 -390.49567 -390.49567 11.37178 11.351589 7.4534678 15.310284 -390.49567 0 65600 -390.49569 -390.49569 0.66726934 -0.17424865 0.63691585 1.5391408 -390.49569 0 65700 -390.49569 -390.49569 -0.22048546 -0.15423875 -0.59891895 0.09170131 -390.49569 0 65800 -390.49569 -390.49569 0.12033826 0.1046014 -0.063474554 0.31988795 -390.49569 0 65900 -390.49569 -390.49569 0.014142322 0.0059805593 0.036649218 -0.00020281174 -390.49569 0 66000 -390.49569 -390.49569 0.00025228274 -0.00049377806 -0.00015255617 0.0014031824 -390.49569 0 66100 -390.49569 -390.49569 7.2625513e-05 0.00012113719 8.4248806e-05 1.249054e-05 -390.49569 0 66200 -390.49569 -390.49569 1.3973004e-06 4.8647097e-06 8.1123171e-07 -1.4840403e-06 -390.49569 0 66226 -390.49569 -390.49569 4.8298037e-06 6.124406e-06 6.1798613e-06 2.1851438e-06 -390.49569 0 Loop time of 0.488337 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495671627 -390.495689667 -390.495689667 Force two-norm initial, final = 0.02733 1.10627e-08 Force max component initial, final = 0.0184429 7.44455e-09 Final line search alpha, max atom move = 1 7.44455e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41043 | 0.41043 | 0.41043 | 0.0 | 84.05 Neigh | 0.0072544 | 0.0072544 | 0.0072544 | 0.0 | 1.49 Comm | 0.016088 | 0.016088 | 0.016088 | 0.0 | 3.29 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.04 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.14 Other | | 0.05372 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66226 -390.49267 -390.49267 10.717957 8.773441 9.4391127 13.941316 -390.49267 0 66300 -390.49268 -390.49268 1.0968459 1.1789988 1.1032538 1.008285 -390.49268 0 66400 -390.49269 -390.49269 -0.15494284 -0.29385017 0.33017599 -0.50115435 -390.49269 0 66500 -390.49269 -390.49269 0.15737396 0.40465374 0.0044609436 0.063007185 -390.49269 0 66600 -390.49269 -390.49269 0.022268187 0.021280082 0.006780492 0.038743987 -390.49269 0 66700 -390.49269 -390.49269 -0.0072818619 -0.00070873824 -0.012514596 -0.0086222512 -390.49269 0 66800 -390.49269 -390.49269 -0.0046176439 -0.0046071288 -0.0011087322 -0.0081370708 -390.49269 0 66900 -390.49269 -390.49269 -0.0014208195 -0.00024108877 -0.0019516595 -0.0020697103 -390.49269 0 67000 -390.49269 -390.49269 0.0002071736 0.00025685543 0.00013428389 0.00023038148 -390.49269 0 67100 -390.49269 -390.49269 9.8008238e-06 8.3296336e-06 1.342632e-05 7.6465181e-06 -390.49269 0 67200 -390.49269 -390.49269 1.6414027e-07 1.5117448e-07 1.6870836e-07 1.7253797e-07 -390.49269 0 67216 -390.49269 -390.49269 -4.0048421e-09 -7.4757123e-09 -3.4207599e-09 -1.1180542e-09 -390.49269 0 Loop time of 0.681951 on 1 procs for 990 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492671688 -390.492685337 -390.492685337 Force two-norm initial, final = 0.0253504 1.65526e-11 Force max component initial, final = 0.0167942 9.00565e-12 Final line search alpha, max atom move = 1 9.00565e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57795 | 0.57795 | 0.57795 | 0.0 | 84.75 Neigh | 0.006778 | 0.006778 | 0.006778 | 0.0 | 0.99 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 3.25 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.14 Other | | 0.07391 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67216 -390.48969 -390.48969 15.103674 13.320124 10.974451 21.016446 -390.48969 0 67300 -390.48971 -390.48971 0.42119119 0.85529924 0.12032371 0.28795062 -390.48971 0 67400 -390.48971 -390.48971 0.085463926 0.032132605 0.24386856 -0.019609386 -390.48971 0 67500 -390.48971 -390.48971 -0.011138644 -0.01231709 -0.013156914 -0.0079419296 -390.48971 0 67600 -390.48971 -390.48971 0.010590712 -0.0014191489 0.02625175 0.0069395333 -390.48971 0 67700 -390.48971 -390.48971 0.0055862722 0.0067403476 0.0059212747 0.0040971941 -390.48971 0 67800 -390.48971 -390.48971 0.0030320918 0.0018332781 0.0031670348 0.0040959625 -390.48971 0 67900 -390.48971 -390.48971 0.0061069132 0.0063620038 0.0034927959 0.00846594 -390.48971 0 68000 -390.48971 -390.48971 5.2301452e-05 -0.00036392739 0.00057550203 -5.467029e-05 -390.48971 0 68100 -390.48971 -390.48971 -6.3992361e-06 -1.3720418e-05 -2.4811341e-06 -2.9961565e-06 -390.48971 0 68200 -390.48971 -390.48971 -2.1860831e-08 1.127188e-08 -5.9715799e-08 -1.7138572e-08 -390.48971 0 68300 -390.48971 -390.48971 -4.6862467e-09 -2.3746441e-08 -2.2158344e-09 1.1903535e-08 -390.48971 0 68400 -390.48971 -390.48971 -5.0958394e-09 2.1270743e-10 -7.5659658e-09 -7.9342598e-09 -390.48971 0 68483 -390.48971 -390.48971 -2.5661157e-09 4.4196739e-10 -2.7245029e-09 -5.4158116e-09 -390.48971 0 Loop time of 0.882879 on 1 procs for 1267 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489689215 -390.489707323 -390.489707323 Force two-norm initial, final = 0.0352817 7.67117e-12 Force max component initial, final = 0.0253178 6.52424e-12 Final line search alpha, max atom move = 1 6.52424e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74984 | 0.74984 | 0.74984 | 0.0 | 84.93 Neigh | 0.0061362 | 0.0061362 | 0.0061362 | 0.0 | 0.70 Comm | 0.028618 | 0.028618 | 0.028618 | 0.0 | 3.24 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.14 Other | | 0.09686 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68483 -390.48674 -390.48674 17.850694 15.662563 11.563727 26.325793 -390.48674 0 68500 -390.48676 -390.48676 -10.238426 -21.446472 -13.966991 4.6981855 -390.48676 0 68600 -390.48676 -390.48676 -0.46055475 -0.55668316 -0.20164995 -0.62333114 -390.48676 0 68700 -390.48676 -390.48676 -0.031027286 -0.042556927 -0.040413568 -0.010111363 -390.48676 0 68800 -390.48676 -390.48676 -0.0059876045 -0.017177468 -0.0029625495 0.0021772036 -390.48676 0 68806 -390.48676 -390.48676 0.011992526 0.012544476 0.01177046 0.011662641 -390.48676 0 Loop time of 0.241591 on 1 procs for 323 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486742601 -390.486763519 -390.486763519 Force two-norm initial, final = 0.042124 4.49871e-05 Force max component initial, final = 0.0317144 1.51122e-05 Final line search alpha, max atom move = 1 1.51122e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20151 | 0.20151 | 0.20151 | 0.0 | 83.41 Neigh | 0.0047982 | 0.0047982 | 0.0047982 | 0.0 | 1.99 Comm | 0.008265 | 0.008265 | 0.008265 | 0.0 | 3.42 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.13 Other | | 0.0266 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68806 -390.48384 -390.48384 20.699319 18.358809 12.18162 31.557529 -390.48384 0 68900 -390.48387 -390.48387 0.17140763 0.11029103 0.15197841 0.25195346 -390.48387 0 69000 -390.48387 -390.48387 -0.032591076 0.02357683 -0.18067947 0.059329413 -390.48387 0 69100 -390.48387 -390.48387 -0.0041361336 0.0060014315 -0.010156516 -0.008253316 -390.48387 0 69200 -390.48387 -390.48387 0.0026466927 -0.0029708104 0.004742583 0.0061683054 -390.48387 0 69252 -390.48387 -390.48387 0.0014309549 0.0016699927 0.0018114615 0.00081141043 -390.48387 0 Loop time of 0.329293 on 1 procs for 446 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483843286 -390.483868565 -390.483868565 Force two-norm initial, final = 0.0491037 3.98164e-06 Force max component initial, final = 0.0380173 2.18232e-06 Final line search alpha, max atom move = 1 2.18232e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27581 | 0.27581 | 0.27581 | 0.0 | 83.76 Neigh | 0.0059431 | 0.0059431 | 0.0059431 | 0.0 | 1.80 Comm | 0.010751 | 0.010751 | 0.010751 | 0.0 | 3.26 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.14 Other | | 0.03624 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69252 -390.48101 -390.48101 22.587943 21.593963 12.666866 33.502999 -390.48101 0 69300 -390.48103 -390.48103 -1.0246158 -2.4840191 -0.5141737 -0.075654611 -390.48103 0 69400 -390.48103 -390.48103 -0.11876572 -0.10892708 -0.12949146 -0.1178786 -390.48103 0 69500 -390.48103 -390.48103 0.031849691 0.023393169 -0.022364606 0.094520509 -390.48103 0 69600 -390.48103 -390.48103 0.013354816 0.011931995 0.0023444087 0.025788044 -390.48103 0 69700 -390.48103 -390.48103 -0.00076331369 -0.00200179 0.0020775409 -0.0023656919 -390.48103 0 69800 -390.48103 -390.48103 -0.003969884 -0.002768157 -0.0047350245 -0.0044064706 -390.48103 0 69900 -390.48103 -390.48103 -0.0021514174 -0.0038240423 -0.00017534494 -0.002454865 -390.48103 0 70000 -390.48103 -390.48103 -0.00020248569 -0.0005695455 -0.0003350401 0.00029712852 -390.48103 0 70100 -390.48103 -390.48103 4.7829944e-06 5.0784378e-06 4.4611623e-06 4.809383e-06 -390.48103 0 70200 -390.48103 -390.48103 2.5994358e-07 2.4779015e-07 5.9995165e-07 -6.7911064e-08 -390.48103 0 70300 -390.48103 -390.48103 1.2385805e-08 2.0736287e-08 7.9735628e-09 8.4475649e-09 -390.48103 0 70306 -390.48103 -390.48103 1.3154676e-08 -3.0486567e-09 1.6588517e-08 2.5924167e-08 -390.48103 0 Loop time of 0.769719 on 1 procs for 1054 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481007311 -390.481030642 -390.481030642 Force two-norm initial, final = 0.0530845 4.13818e-11 Force max component initial, final = 0.0403614 3.12309e-11 Final line search alpha, max atom move = 1 3.12309e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64577 | 0.64577 | 0.64577 | 0.0 | 83.90 Neigh | 0.012449 | 0.012449 | 0.012449 | 0.0 | 1.62 Comm | 0.025334 | 0.025334 | 0.025334 | 0.0 | 3.29 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.03 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.14 Other | | 0.0848 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70306 -390.47824 -390.47824 21.33294 23.653312 10.387383 29.958126 -390.47824 0 70400 -390.47826 -390.47826 -1.0742471 -3.2111204 -0.16099181 0.14937098 -390.47826 0 70500 -390.47826 -390.47826 0.19358108 0.20854959 -0.48046765 0.85266131 -390.47826 0 70600 -390.47826 -390.47826 -0.068718706 -0.26166154 -0.079898898 0.13540432 -390.47826 0 70700 -390.47826 -390.47826 -0.025941882 -0.0094479047 -0.048146695 -0.020231047 -390.47826 0 70800 -390.47826 -390.47826 -0.0072024108 -0.012069872 -0.0088616713 -0.00067568883 -390.47826 0 70900 -390.47826 -390.47826 0.0045827581 0.0039822181 0.0046948784 0.0050711776 -390.47826 0 70994 -390.47826 -390.47826 -2.5210792e-05 -0.00028363908 0.00015856374 4.9442961e-05 -390.47826 0 Loop time of 0.474947 on 1 procs for 688 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478236641 -390.478260873 -390.478260873 Force two-norm initial, final = 0.0500747 6.73471e-07 Force max component initial, final = 0.0360914 3.4171e-07 Final line search alpha, max atom move = 1 3.4171e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40117 | 0.40117 | 0.40117 | 0.0 | 84.47 Neigh | 0.0053527 | 0.0053527 | 0.0053527 | 0.0 | 1.13 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 3.26 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.15 Other | | 0.05213 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70994 -390.47556 -390.47556 19.48847 24.123808 10.229097 24.112507 -390.47556 0 71000 -390.47557 -390.47557 -29.95983 -50.108945 -6.9493761 -32.82117 -390.47557 0 71100 -390.47557 -390.47557 0.32887838 1.0409827 -0.1148045 0.060456936 -390.47557 0 71200 -390.47557 -390.47557 0.009291418 -0.0075596661 0.044682118 -0.0092481975 -390.47557 0 71300 -390.47557 -390.47557 -0.0088436817 -0.0054289172 -0.0053851106 -0.015717017 -390.47557 0 71400 -390.47557 -390.47557 -0.0022639906 0.00087688583 0.0023852217 -0.010054079 -390.47557 0 71500 -390.47557 -390.47557 -0.00059375118 -0.0014525089 -0.0014251729 0.0010964283 -390.47557 0 71600 -390.47557 -390.47557 -0.00069782775 -0.00080174231 -0.00050669749 -0.00078504346 -390.47557 0 71700 -390.47557 -390.47557 5.4394107e-05 -3.7683965e-06 0.00013110906 3.5841656e-05 -390.47557 0 71800 -390.47557 -390.47557 0.00026608666 -4.8148694e-05 1.7622923e-05 0.00082878576 -390.47557 0 71900 -390.47557 -390.47557 1.3930709e-07 5.1212366e-06 -1.5925757e-06 -3.1107397e-06 -390.47557 0 72000 -390.47557 -390.47557 -1.1147276e-07 -2.6158354e-07 1.6821135e-07 -2.4104609e-07 -390.47557 0 72100 -390.47557 -390.47557 -1.3994603e-07 -1.2928932e-07 -2.1111514e-07 -7.9433629e-08 -390.47557 0 72189 -390.47557 -390.47557 -1.1547312e-08 -1.104578e-08 -9.2525203e-09 -1.4343636e-08 -390.47557 0 Loop time of 0.821977 on 1 procs for 1195 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475555891 -390.475574852 -390.475574852 Force two-norm initial, final = 0.0448703 2.47258e-11 Force max component initial, final = 0.0290632 1.72806e-11 Final line search alpha, max atom move = 1 1.72806e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69646 | 0.69646 | 0.69646 | 0.0 | 84.73 Neigh | 0.0084169 | 0.0084169 | 0.0084169 | 0.0 | 1.02 Comm | 0.026627 | 0.026627 | 0.026627 | 0.0 | 3.24 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.03 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.14 Other | | 0.0891 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72189 -390.47297 -390.47297 17.084685 24.421327 7.4823763 19.350351 -390.47297 0 72200 -390.47298 -390.47298 1.2586891 -1.1090151 4.1577368 0.72734557 -390.47298 0 72300 -390.47299 -390.47299 -1.3825317 -2.1005916 -2.1634087 0.11640519 -390.47299 0 72400 -390.47299 -390.47299 0.017656243 0.017131353 0.01742392 0.018413458 -390.47299 0 72500 -390.47299 -390.47299 0.0023679939 -0.0017987357 0.0026468035 0.0062559139 -390.47299 0 72600 -390.47299 -390.47299 0.011255162 0.0096824561 0.0062232881 0.017859742 -390.47299 0 72604 -390.47299 -390.47299 0.0036621827 0.016345499 -0.010974585 0.0056156339 -390.47299 0 Loop time of 0.290801 on 1 procs for 415 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472971911 -390.472992403 -390.472992403 Force two-norm initial, final = 0.0402572 2.50848e-05 Force max component initial, final = 0.0294225 1.96931e-05 Final line search alpha, max atom move = 1 1.96931e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24544 | 0.24544 | 0.24544 | 0.0 | 84.40 Neigh | 0.0035839 | 0.0035839 | 0.0035839 | 0.0 | 1.23 Comm | 0.0095606 | 0.0095606 | 0.0095606 | 0.0 | 3.29 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.14 Other | | 0.03173 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72604 -390.47051 -390.47051 17.087245 25.049617 7.8098838 18.402234 -390.47051 0 72700 -390.47053 -390.47053 -0.069336012 1.063626 -1.7648507 0.49321674 -390.47053 0 72800 -390.47053 -390.47053 -1.65573 -2.2389601 -2.1155382 -0.61269174 -390.47053 0 72900 -390.47053 -390.47053 0.012000963 -0.017144962 0.036969703 0.016178147 -390.47053 0 73000 -390.47053 -390.47053 -0.0019401961 -0.0014431822 -0.002258378 -0.002119028 -390.47053 0 73100 -390.47053 -390.47053 -0.00012458655 -0.00010960846 -0.00010482783 -0.00015932336 -390.47053 0 73200 -390.47053 -390.47053 5.0264842e-06 4.9085587e-06 4.9502842e-06 5.2206096e-06 -390.47053 0 73202 -390.47053 -390.47053 -3.3449164e-06 -2.9380118e-06 -3.191742e-06 -3.9049953e-06 -390.47053 0 Loop time of 0.420547 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47051004 -390.470531274 -390.470531274 Force two-norm initial, final = 0.0400903 8.38908e-09 Force max component initial, final = 0.0301807 4.70498e-09 Final line search alpha, max atom move = 1 4.70498e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35554 | 0.35554 | 0.35554 | 0.0 | 84.54 Neigh | 0.0046008 | 0.0046008 | 0.0046008 | 0.0 | 1.09 Comm | 0.013733 | 0.013733 | 0.013733 | 0.0 | 3.27 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.14 Other | | 0.04598 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73202 -390.46818 -390.46818 21.312646 32.356762 7.6081166 23.973061 -390.46818 0 73300 -390.46821 -390.46821 0.52428883 0.50635522 0.54552984 0.52098144 -390.46821 0 73400 -390.46821 -390.46821 0.039944689 0.020696786 0.073934736 0.025202544 -390.46821 0 73500 -390.46821 -390.46821 -0.00011957692 -0.0019643073 0.0008446613 0.00076091524 -390.46821 0 73600 -390.46821 -390.46821 -0.0054064068 -0.0033044476 -0.0041476089 -0.0087671638 -390.46821 0 73700 -390.46821 -390.46821 -0.0034920411 0.00079656441 -0.0015080867 -0.009764601 -390.46821 0 73800 -390.46821 -390.46821 -0.0011228945 -0.0010443917 -0.0012501962 -0.0010740957 -390.46821 0 73900 -390.46821 -390.46821 -0.0010616914 -0.0012354211 -0.0010897925 -0.0008598605 -390.46821 0 74000 -390.46821 -390.46821 -3.6819723e-05 -2.3857156e-05 -3.5984562e-05 -5.0617452e-05 -390.46821 0 74100 -390.46821 -390.46821 -5.2010513e-07 4.5204306e-07 -1.2701194e-06 -7.4223908e-07 -390.46821 0 74200 -390.46821 -390.46821 -1.0649352e-08 3.1743692e-08 -4.7305792e-08 -1.6385954e-08 -390.46821 0 74300 -390.46821 -390.46821 -2.0160923e-09 -7.7939328e-09 3.3199445e-09 -1.5742887e-09 -390.46821 0 74311 -390.46821 -390.46821 9.3069897e-09 -8.841956e-10 7.1600489e-09 2.1645116e-08 -390.46821 0 Loop time of 0.797014 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468184935 -390.468209366 -390.468209366 Force two-norm initial, final = 0.050988 2.82466e-11 Force max component initial, final = 0.0389865 2.60805e-11 Final line search alpha, max atom move = 1 2.60805e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67681 | 0.67681 | 0.67681 | 0.0 | 84.92 Neigh | 0.004427 | 0.004427 | 0.004427 | 0.0 | 0.56 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 3.26 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.04 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.14 Other | | 0.08841 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74311 -390.466 -390.466 19.129463 29.821084 7.9619965 19.60531 -390.466 0 74400 -390.46602 -390.46602 1.2130535 0.12706159 3.2687485 0.24335025 -390.46602 0 74500 -390.46602 -390.46602 0.1881647 0.14775275 0.27431857 0.14242278 -390.46602 0 74600 -390.46602 -390.46602 -0.58387263 -0.21315596 -1.5811829 0.04272096 -390.46602 0 74700 -390.46602 -390.46602 -0.0071855032 -0.005365195 -0.002400526 -0.013790789 -390.46602 0 74785 -390.46602 -390.46602 -0.013434037 -0.01196312 -0.0074973427 -0.020841649 -390.46602 0 Loop time of 0.32461 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465999316 -390.466020295 -390.466020295 Force two-norm initial, final = 0.045388 3.15646e-05 Force max component initial, final = 0.0359327 2.51134e-05 Final line search alpha, max atom move = 1 2.51134e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27462 | 0.27462 | 0.27462 | 0.0 | 84.60 Neigh | 0.0036454 | 0.0036454 | 0.0036454 | 0.0 | 1.12 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 3.30 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.14 Other | | 0.03511 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74785 -390.46397 -390.46397 18.647105 31.51897 7.4158296 17.006515 -390.46397 0 74800 -390.46398 -390.46398 -15.414845 -23.069399 -4.8626213 -18.312516 -390.46398 0 74900 -390.46399 -390.46399 -0.1454545 0.093679219 -0.16182107 -0.36822166 -390.46399 0 75000 -390.46399 -390.46399 0.08197284 0.029180336 0.056663601 0.16007458 -390.46399 0 75100 -390.46399 -390.46399 -0.0099060221 0.0044706617 -0.011362427 -0.022826301 -390.46399 0 75200 -390.46399 -390.46399 -0.00053091978 1.5845427e-05 -0.00073640038 -0.00087220437 -390.46399 0 75300 -390.46399 -390.46399 -0.00011263511 -0.00019354368 -0.00010084199 -4.3519652e-05 -390.46399 0 75400 -390.46399 -390.46399 -0.00028825615 -0.00039937026 -0.00029411598 -0.0001712822 -390.46399 0 75500 -390.46399 -390.46399 -2.0659369e-07 -2.2785806e-06 3.1477421e-06 -1.4889426e-06 -390.46399 0 75600 -390.46399 -390.46399 -7.2858044e-08 -8.1041712e-08 -6.9611994e-08 -6.7920426e-08 -390.46399 0 75700 -390.46399 -390.46399 -1.8153437e-08 -8.9095931e-09 -2.5208838e-08 -2.0341878e-08 -390.46399 0 75739 -390.46399 -390.46399 7.3394454e-10 1.8181675e-09 3.9361655e-10 -9.950398e-12 -390.46399 0 Loop time of 0.670169 on 1 procs for 954 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463971031 -390.463987631 -390.463987631 Force two-norm initial, final = 0.0452241 3.63634e-12 Force max component initial, final = 0.0379798 2.19085e-12 Final line search alpha, max atom move = 1 2.19085e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57136 | 0.57136 | 0.57136 | 0.0 | 85.26 Neigh | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.27 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 3.22 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.14 Other | | 0.07428 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75739 -390.4621 -390.4621 18.736639 32.247174 8.625815 15.336929 -390.4621 0 75800 -390.46211 -390.46211 1.8852082 0.7576052 4.0968531 0.80116635 -390.46211 0 75900 -390.46211 -390.46211 -0.039363067 0.01632815 -0.041145016 -0.093272336 -390.46211 0 76000 -390.46211 -390.46211 -0.077570569 -0.083533658 -0.10027112 -0.048906928 -390.46211 0 76100 -390.46211 -390.46211 0.00016029501 0.00013898452 -0.00014559139 0.00048749191 -390.46211 0 76186 -390.46211 -390.46211 -0.00078809458 -0.0032761687 0.00095135199 -3.9466992e-05 -390.46211 0 Loop time of 0.33091 on 1 procs for 447 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462096802 -390.462110554 -390.462110554 Force two-norm initial, final = 0.0452067 4.1315e-06 Force max component initial, final = 0.0388584 3.94781e-06 Final line search alpha, max atom move = 1 3.94781e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27989 | 0.27989 | 0.27989 | 0.0 | 84.58 Neigh | 0.002598 | 0.002598 | 0.002598 | 0.0 | 0.79 Comm | 0.010802 | 0.010802 | 0.010802 | 0.0 | 3.26 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.14 Other | | 0.03708 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76186 -390.4604 -390.4604 21.197297 37.877315 6.56642 19.148157 -390.4604 0 76200 -390.46041 -390.46041 3.7002438 5.74997 -0.20729925 5.5580607 -390.46041 0 76300 -390.46041 -390.46041 0.0087744272 8.7652727e-05 -0.22269985 0.24893548 -390.46041 0 76400 -390.46041 -390.46041 -0.33508856 -0.21307102 -1.0930956 0.30090093 -390.46041 0 76500 -390.46041 -390.46041 -0.022430236 0.0022972498 -0.033438008 -0.036149949 -390.46041 0 76600 -390.46041 -390.46041 -0.0016592722 0.012196616 -0.025154381 0.007979948 -390.46041 0 76700 -390.46041 -390.46041 -0.0042215894 -0.0053746305 -0.0041069687 -0.003183169 -390.46041 0 76800 -390.46041 -390.46041 -0.00082962571 -0.00093592878 -0.00077168289 -0.00078126546 -390.46041 0 76900 -390.46041 -390.46041 6.4847171e-06 5.1225675e-06 7.3755383e-06 6.9560457e-06 -390.46041 0 77000 -390.46041 -390.46041 2.8780056e-07 1.7013589e-07 4.40563e-07 2.5270278e-07 -390.46041 0 77061 -390.46041 -390.46041 -5.0026667e-09 -5.0336361e-09 -2.0262401e-10 -9.7717399e-09 -390.46041 0 Loop time of 0.598762 on 1 procs for 875 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460395902 -390.460412803 -390.460412803 Force two-norm initial, final = 0.0527595 2.43248e-11 Force max component initial, final = 0.0456442 1.17758e-11 Final line search alpha, max atom move = 1 1.17758e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50909 | 0.50909 | 0.50909 | 0.0 | 85.02 Neigh | 0.0037172 | 0.0037172 | 0.0037172 | 0.0 | 0.62 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 3.26 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.15 Other | | 0.06539 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77061 -390.45888 -390.45888 23.633497 42.497976 7.7846431 20.617871 -390.45888 0 77100 -390.4589 -390.4589 -1.0951923 -1.6827284 0.16655198 -1.7694005 -390.4589 0 77200 -390.4589 -390.4589 -0.019845862 0.0056149751 -0.012134189 -0.053018371 -390.4589 0 77300 -390.4589 -390.4589 -0.047955424 0.37475833 -0.16063933 -0.35798526 -390.4589 0 77400 -390.4589 -390.4589 0.3791349 0.44799697 0.46936368 0.22004406 -390.4589 0 77500 -390.4589 -390.4589 0.011197195 0.0078080251 0.0043570581 0.021426501 -390.4589 0 77600 -390.4589 -390.4589 0.0011823368 0.002349819 0.0006512405 0.00054595076 -390.4589 0 77700 -390.4589 -390.4589 0.0040293209 0.0034205005 0.00092088164 0.0077465805 -390.4589 0 77798 -390.4589 -390.4589 0.00056539102 0.00038637476 0.00065253223 0.00065726607 -390.4589 0 Loop time of 0.525151 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458884101 -390.458901543 -390.458901543 Force two-norm initial, final = 0.0586647 1.37279e-06 Force max component initial, final = 0.0512138 7.92089e-07 Final line search alpha, max atom move = 1 7.92089e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44491 | 0.44491 | 0.44491 | 0.0 | 84.72 Neigh | 0.0042992 | 0.0042992 | 0.0042992 | 0.0 | 0.82 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 3.29 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.14 Other | | 0.05778 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77798 -390.45756 -390.45756 22.404984 42.168023 6.8259808 18.220948 -390.45756 0 77800 -390.45757 -390.45757 0.096675319 -3.1993767 7.8046336 -4.3152309 -390.45757 0 77900 -390.45758 -390.45758 -4.153369 -2.2469012 -8.0673433 -2.1458626 -390.45758 0 78000 -390.45758 -390.45758 -0.18678968 -0.14192895 -0.020167876 -0.39827222 -390.45758 0 78100 -390.45758 -390.45758 -0.21565729 -0.51772315 -0.2482594 0.11901067 -390.45758 0 78200 -390.45758 -390.45758 0.0086161013 0.0038151807 0.0010501729 0.02098295 -390.45758 0 78300 -390.45758 -390.45758 0.00638245 -0.0021368575 0.010891684 0.010392524 -390.45758 0 78400 -390.45758 -390.45758 0.0020097191 0.00064086936 -0.00038016834 0.0057684562 -390.45758 0 78500 -390.45758 -390.45758 0.0013321535 0.001889068 0.0014550315 0.00065236106 -390.45758 0 78600 -390.45758 -390.45758 -5.0776288e-05 -0.00027160803 0.0013507403 -0.0012314611 -390.45758 0 78700 -390.45758 -390.45758 4.228553e-05 -0.00015232832 0.00028361144 -4.4265242e-06 -390.45758 0 78734 -390.45758 -390.45758 -2.3362053e-05 0.00017222882 -0.0011211438 0.00087882878 -390.45758 0 Loop time of 0.676875 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457564744 -390.45758084 -390.45758084 Force two-norm initial, final = 0.0567808 1.78909e-06 Force max component initial, final = 0.0508179 1.35121e-06 Final line search alpha, max atom move = 1 1.35121e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57544 | 0.57544 | 0.57544 | 0.0 | 85.01 Neigh | 0.0029202 | 0.0029202 | 0.0029202 | 0.0 | 0.43 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 3.32 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.14 Other | | 0.07492 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 9 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78734 -390.45645 -390.45645 24.051759 44.918094 7.3972032 19.83998 -390.45645 0 78800 -390.45647 -390.45647 -1.6619088 -0.41398615 -4.2679489 -0.30379122 -390.45647 0 78900 -390.45647 -390.45647 -0.76922781 -0.84550743 -0.75760565 -0.70457035 -390.45647 0 79000 -390.45647 -390.45647 0.18192998 0.098159091 0.63931728 -0.19168645 -390.45647 0 79100 -390.45647 -390.45647 -0.018618002 -0.027592753 0.0015065134 -0.029767768 -390.45647 0 79200 -390.45647 -390.45647 -0.001248723 -0.0016304606 -0.0019548838 -0.00016082452 -390.45647 0 79300 -390.45647 -390.45647 -0.00051097293 -0.00045812435 -0.00052070713 -0.0005540873 -390.45647 0 79400 -390.45647 -390.45647 -0.00044119116 -0.00010379593 -0.00068363037 -0.00053614716 -390.45647 0 79482 -390.45647 -390.45647 4.1293189e-06 0.00030372517 -0.00061064897 0.00031931176 -390.45647 0 Loop time of 0.512992 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.456454686 -390.456469489 -390.456469489 Force two-norm initial, final = 0.0606971 9.35337e-07 Force max component initial, final = 0.0541344 7.35988e-07 Final line search alpha, max atom move = 1 7.35988e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4332 | 0.4332 | 0.4332 | 0.0 | 84.45 Neigh | 0.0067999 | 0.0067999 | 0.0067999 | 0.0 | 1.33 Comm | 0.016867 | 0.016867 | 0.016867 | 0.0 | 3.29 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.13 Other | | 0.05529 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79482 -390.45556 -390.45556 26.768004 48.909478 7.8631446 23.531391 -390.45556 0 79500 -390.45557 -390.45557 21.102118 19.612929 39.697181 3.9962449 -390.45557 0 79600 -390.45558 -390.45558 0.088242383 0.39230038 0.053936868 -0.1815101 -390.45558 0 79700 -390.45558 -390.45558 -0.54061676 -0.67608838 -0.93081236 -0.014949535 -390.45558 0 79800 -390.45558 -390.45558 -0.052331924 0.11506644 -0.12468059 -0.14738162 -390.45558 0 79900 -390.45558 -390.45558 -0.01270918 -0.0080289863 -0.0127855 -0.017313053 -390.45558 0 79990 -390.45558 -390.45558 0.0025721801 0.0088913593 0.00060316098 -0.0017779799 -390.45558 0 Loop time of 0.373048 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.455558421 -390.455576878 -390.455576878 Force two-norm initial, final = 0.0669948 1.09974e-05 Force max component initial, final = 0.0589472 1.07158e-05 Final line search alpha, max atom move = 1 1.07158e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31112 | 0.31112 | 0.31112 | 0.0 | 83.40 Neigh | 0.0080404 | 0.0080404 | 0.0080404 | 0.0 | 2.16 Comm | 0.012359 | 0.012359 | 0.012359 | 0.0 | 3.31 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.14 Other | | 0.04089 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79990 -390.4549 -390.4549 27.051266 50.141999 8.578197 22.433603 -390.4549 0 80000 -390.45491 -390.45491 7.4062746 -1.4723295 2.0073595 21.683794 -390.45491 0 80100 -390.45491 -390.45491 1.414767 1.9844934 0.9419466 1.3178609 -390.45491 0 80200 -390.45491 -390.45491 -0.12236237 0.047969643 -0.64868971 0.23363294 -390.45491 0 80300 -390.45491 -390.45491 -0.086771315 0.081763339 -0.059530124 -0.28254716 -390.45491 0 80400 -390.45491 -390.45491 0.49373305 1.4905758 -0.48936417 0.47998754 -390.45491 0 80500 -390.45491 -390.45491 -0.00084391367 0.0017518127 0.0011712823 -0.0054548359 -390.45491 0 80600 -390.45491 -390.45491 -0.00043053067 0.00017937029 -0.0010571591 -0.00041380317 -390.45491 0 80700 -390.45491 -390.45491 -0.00054319679 -0.00063881106 -0.00077404179 -0.00021673753 -390.45491 0 80800 -390.45491 -390.45491 0.00019015977 0.00027559747 0.00022763218 6.7249674e-05 -390.45491 0 80900 -390.45491 -390.45491 4.6963166e-07 -1.206036e-05 6.5767316e-06 6.8925239e-06 -390.45491 0 81000 -390.45491 -390.45491 7.2027476e-07 9.9278145e-07 1.0437002e-06 1.2434268e-07 -390.45491 0 81100 -390.45491 -390.45491 2.6070292e-08 1.9821884e-08 8.8130723e-09 4.9575918e-08 -390.45491 0 81200 -390.45491 -390.45491 6.8403402e-11 -2.8880198e-09 -6.5527493e-09 9.6459792e-09 -390.45491 0 81230 -390.45491 -390.45491 -2.358198e-09 -2.0085725e-09 -3.9321239e-09 -1.1338976e-09 -390.45491 0 Loop time of 0.854397 on 1 procs for 1240 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454896571 -390.45491303 -390.45491303 Force two-norm initial, final = 0.0678463 7.15932e-12 Force max component initial, final = 0.0604358 4.7397e-12 Final line search alpha, max atom move = 1 4.7397e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7255 | 0.7255 | 0.7255 | 0.0 | 84.91 Neigh | 0.0067315 | 0.0067315 | 0.0067315 | 0.0 | 0.79 Comm | 0.02776 | 0.02776 | 0.02776 | 0.0 | 3.25 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.03 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.14 Other | | 0.09292 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81230 -390.45448 -390.45448 29.914123 55.059448 9.2351641 25.447756 -390.45448 0 81300 -390.45449 -390.45449 3.7784585 2.9962613 5.4457344 2.8933799 -390.45449 0 81400 -390.4545 -390.4545 0.56903836 0.3467463 0.3760258 0.98434298 -390.4545 0 81500 -390.4545 -390.4545 0.099638196 0.38250361 -0.12096809 0.037379076 -390.4545 0 81600 -390.4545 -390.4545 0.0012594033 0.0038245113 -0.0046935294 0.004647228 -390.4545 0 81700 -390.4545 -390.4545 -0.00018462703 0.0028194062 -0.0025154071 -0.0008578802 -390.4545 0 81800 -390.4545 -390.4545 -9.2058814e-05 -5.1523711e-05 -0.00086241494 0.0006377622 -390.4545 0 81900 -390.4545 -390.4545 -3.664041e-06 -1.2879016e-06 -2.5319119e-06 -7.1723094e-06 -390.4545 0 82000 -390.4545 -390.4545 1.5207263e-07 -9.8715387e-07 -1.6044493e-09 1.4449762e-06 -390.4545 0 82099 -390.4545 -390.4545 -3.2103415e-09 -1.5221954e-09 -6.2136159e-09 -1.8952133e-09 -390.4545 0 Loop time of 0.633332 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454478101 -390.454495837 -390.454495837 Force two-norm initial, final = 0.0748342 1.64724e-11 Force max component initial, final = 0.0663661 7.49011e-12 Final line search alpha, max atom move = 1 7.49011e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53383 | 0.53383 | 0.53383 | 0.0 | 84.29 Neigh | 0.0075154 | 0.0075154 | 0.0075154 | 0.0 | 1.19 Comm | 0.020728 | 0.020728 | 0.020728 | 0.0 | 3.27 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.16 Other | | 0.07011 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82099 -390.45431 -390.45431 31.551905 59.399248 8.4551479 26.801321 -390.45431 0 82100 -390.45431 -390.45431 -11.789139 9.9356793 -31.774908 -13.528188 -390.45431 0 82200 -390.45433 -390.45433 -5.0361102 -8.7023521 -1.3552755 -5.0507032 -390.45433 0 82300 -390.45433 -390.45433 -0.53858948 -0.33434645 -1.1780986 -0.10332345 -390.45433 0 82400 -390.45433 -390.45433 -0.040182254 -0.06435208 0.0052417203 -0.061436402 -390.45433 0 82500 -390.45433 -390.45433 0.0072426469 0.0058530039 0.0066665262 0.0092084105 -390.45433 0 82600 -390.45433 -390.45433 -0.0015302632 -0.0026404194 6.9167892e-05 -0.002019538 -390.45433 0 82603 -390.45433 -390.45433 0.0064666257 0.015342638 -0.0097300035 0.013787242 -390.45433 0 Loop time of 0.334135 on 1 procs for 504 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454308374 -390.454329931 -390.454329931 Force two-norm initial, final = 0.0800981 2.75311e-05 Force max component initial, final = 0.0716006 1.84934e-05 Final line search alpha, max atom move = 1 1.84934e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28273 | 0.28273 | 0.28273 | 0.0 | 84.61 Neigh | 0.0042827 | 0.0042827 | 0.0042827 | 0.0 | 1.28 Comm | 0.010961 | 0.010961 | 0.010961 | 0.0 | 3.28 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.14 Other | | 0.03559 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82603 -390.45437 -390.45437 12.795619 19.792614 5.1361095 13.458133 -390.45437 0 82700 -390.45438 -390.45438 -0.10389894 -0.033574139 -0.080560249 -0.19756242 -390.45438 0 82800 -390.45438 -390.45438 0.015195743 -0.008790092 0.070010784 -0.015633463 -390.45438 0 82900 -390.45438 -390.45438 0.01316284 0.016426172 0.0086144041 0.014447944 -390.45438 0 82926 -390.45438 -390.45438 0.017311694 -0.00096724722 0.038169657 0.014732672 -390.45438 0 Loop time of 0.226347 on 1 procs for 323 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454368592 -390.454376029 -390.454376029 Force two-norm initial, final = 0.0304308 6.26203e-05 Force max component initial, final = 0.0238594 4.60132e-05 Final line search alpha, max atom move = 1 4.60132e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19055 | 0.19055 | 0.19055 | 0.0 | 84.18 Neigh | 0.0031343 | 0.0031343 | 0.0031343 | 0.0 | 1.38 Comm | 0.0074673 | 0.0074673 | 0.0074673 | 0.0 | 3.30 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.13 Other | | 0.02485 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82926 -390.45442 -390.45442 5.703857 0.15595166 3.8435969 13.112022 -390.45442 0 83000 -390.45442 -390.45442 0.36218164 -0.36828237 1.4373282 0.017499082 -390.45442 0 83100 -390.45442 -390.45442 0.0044851926 0.013759066 0.093147488 -0.093450976 -390.45442 0 83200 -390.45442 -390.45442 0.020007547 0.012585842 0.020842937 0.026593861 -390.45442 0 83300 -390.45442 -390.45442 -1.4943761e-05 0.00052413631 -0.00017220073 -0.00039676687 -390.45442 0 83397 -390.45442 -390.45442 0.0013561317 0.0011702544 0.0014645622 0.0014335785 -390.45442 0 Loop time of 0.3585 on 1 procs for 471 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454416504 -390.454421391 -390.454421391 Force two-norm initial, final = 0.017778 2.90888e-06 Force max component initial, final = 0.0158064 1.76553e-06 Final line search alpha, max atom move = 1 1.76553e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30198 | 0.30198 | 0.30198 | 0.0 | 84.23 Neigh | 0.0033908 | 0.0033908 | 0.0033908 | 0.0 | 0.95 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 3.32 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.13 Other | | 0.04064 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83397 -390.45444 -390.45444 2.9877587 -1.7924073 2.4829829 8.2727006 -390.45444 0 83400 -390.45444 -390.45444 8.9173751 14.660477 -5.5702775 17.661926 -390.45444 0 83500 -390.45444 -390.45444 0.14907363 -0.3906996 0.43874263 0.39917786 -390.45444 0 83600 -390.45444 -390.45444 0.0063702502 0.0022421785 0.0024178245 0.014450747 -390.45444 0 83700 -390.45444 -390.45444 0.011852716 0.0039984747 0.030591925 0.00096774886 -390.45444 0 83800 -390.45444 -390.45444 -0.0019745967 -0.010992061 -0.0021168014 0.0071850719 -390.45444 0 83817 -390.45444 -390.45444 0.00045313899 -0.00010019546 0.00079981995 0.00065979249 -390.45444 0 Loop time of 0.297806 on 1 procs for 420 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454441552 -390.454444456 -390.454444456 Force two-norm initial, final = 0.0119105 2.33017e-06 Force max component initial, final = 0.0099727 9.64186e-07 Final line search alpha, max atom move = 1 9.64186e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25039 | 0.25039 | 0.25039 | 0.0 | 84.08 Neigh | 0.0041449 | 0.0041449 | 0.0041449 | 0.0 | 1.39 Comm | 0.0098872 | 0.0098872 | 0.0098872 | 0.0 | 3.32 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.13 Other | | 0.0329 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14471 ave 14471 max 14471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14471 Ave neighs/atom = 124.75 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83817 -390.45444 -390.45444 3.3432691 -0.099643402 2.8445162 7.2849345 -390.45444 0 83900 -390.45445 -390.45445 0.37805475 0.079700217 0.59951186 0.45495216 -390.45445 0 84000 -390.45445 -390.45445 0.08501123 0.14681955 0.12228991 -0.014075776 -390.45445 0 84100 -390.45445 -390.45445 0.030348828 0.043397143 -0.0098057053 0.057455047 -390.45445 0 84200 -390.45445 -390.45445 6.3861003e-05 0.00045886179 -0.00022945489 -3.7823892e-05 -390.45445 0 84225 -390.45445 -390.45445 0.00073487988 0.00075161378 0.00045659811 0.00099642775 -390.45445 0 Loop time of 0.281013 on 1 procs for 408 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454443458 -390.454446072 -390.454446072 Force two-norm initial, final = 0.0107522 1.60725e-06 Force max component initial, final = 0.008782 1.20119e-06 Final line search alpha, max atom move = 1 1.20119e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2364 | 0.2364 | 0.2364 | 0.0 | 84.12 Neigh | 0.004096 | 0.004096 | 0.004096 | 0.0 | 1.46 Comm | 0.0093038 | 0.0093038 | 0.0093038 | 0.0 | 3.31 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.14 Other | | 0.03073 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84225 -390.45443 -390.45443 1.5399491 -2.5078525 1.8925438 5.2351561 -390.45443 0 84300 -390.45443 -390.45443 0.17360276 0.013472508 0.50173919 0.0055965897 -390.45443 0 84400 -390.45443 -390.45443 0.0059229079 0.0046887704 0.010597438 0.0024825152 -390.45443 0 84443 -390.45443 -390.45443 -0.014475807 -0.00099993203 -0.010215509 -0.032211979 -390.45443 0 Loop time of 0.16152 on 1 procs for 218 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454428827 -390.454430453 -390.454430453 Force two-norm initial, final = 0.00842603 4.28977e-05 Force max component initial, final = 0.00631103 3.88316e-05 Final line search alpha, max atom move = 1 3.88316e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13738 | 0.13738 | 0.13738 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005301 | 0.005301 | 0.005301 | 0.0 | 3.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.14 Other | | 0.01858 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84443 -390.45439 -390.45439 0.97938345 -1.9423613 1.4809592 3.3995525 -390.45439 0 84500 -390.4544 -390.4544 -0.86238854 -0.92127464 -0.77988744 -0.88600355 -390.4544 0 84600 -390.4544 -390.4544 -0.026193727 -0.041712044 -0.045042486 0.0081733487 -390.4544 0 84700 -390.4544 -390.4544 -0.055270603 -0.079976136 -0.135307 0.049471324 -390.4544 0 84800 -390.4544 -390.4544 -0.005957737 -0.0024187175 -0.0073309853 -0.0081235083 -390.4544 0 84900 -390.4544 -390.4544 5.9270346e-05 -0.00043035444 -5.6442075e-05 0.00066460756 -390.4544 0 85000 -390.4544 -390.4544 2.2927936e-06 1.1980686e-06 4.3024151e-06 1.377897e-06 -390.4544 0 85086 -390.4544 -390.4544 1.1705363e-06 1.5888458e-06 1.5114636e-06 4.1129947e-07 -390.4544 0 Loop time of 0.469472 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454393773 -390.45439532 -390.45439532 Force two-norm initial, final = 0.00638447 2.72688e-09 Force max component initial, final = 0.00409821 1.91539e-09 Final line search alpha, max atom move = 1 1.91539e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3989 | 0.3989 | 0.3989 | 0.0 | 84.97 Neigh | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.21 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 3.24 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.14 Other | | 0.05358 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85086 -390.45434 -390.45434 -0.27632016 -3.1277208 1.0339877 1.2647725 -390.45434 0 85100 -390.45434 -390.45434 3.628508 1.483752 7.7344319 1.6673402 -390.45434 0 85200 -390.45434 -390.45434 0.016120455 -0.024834826 0.01102173 0.062174459 -390.45434 0 85300 -390.45434 -390.45434 0.014503783 0.015436012 0.026526977 0.0015483592 -390.45434 0 85400 -390.45434 -390.45434 0.0074985389 -0.0066085723 0.01983042 0.0092737693 -390.45434 0 85500 -390.45434 -390.45434 -1.6834931e-06 -0.00035775537 0.0003144134 3.8291495e-05 -390.45434 0 85600 -390.45434 -390.45434 5.4235571e-06 -9.5483249e-05 1.1359226e-05 0.00010039469 -390.45434 0 85700 -390.45434 -390.45434 3.8549271e-06 8.9967609e-06 -3.9691571e-06 6.5371775e-06 -390.45434 0 85800 -390.45434 -390.45434 6.0718103e-07 4.7388731e-08 1.8337664e-06 -5.9612044e-08 -390.45434 0 85900 -390.45434 -390.45434 -4.227734e-09 -7.5379757e-10 4.203762e-08 -5.3967024e-08 -390.45434 0 85922 -390.45434 -390.45434 4.3239478e-08 6.5957799e-08 5.4810358e-08 8.9502782e-09 -390.45434 0 Loop time of 0.610719 on 1 procs for 836 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454341674 -390.454342861 -390.454342861 Force two-norm initial, final = 0.00538461 1.04628e-10 Force max component initial, final = 0.00377052 7.95136e-11 Final line search alpha, max atom move = 1 7.95136e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51846 | 0.51846 | 0.51846 | 0.0 | 84.89 Neigh | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.30 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 3.28 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.15 Other | | 0.06928 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85922 -390.45427 -390.45427 3.1099325 2.0697944 0.9536481 6.3063552 -390.45427 0 86000 -390.45427 -390.45427 -0.073333469 -0.064016836 -0.15624917 0.00026560174 -390.45427 0 86100 -390.45427 -390.45427 0.010588203 0.025106383 0.010324526 -0.0036663004 -390.45427 0 86200 -390.45427 -390.45427 0.0018545345 0.014099507 -0.014582757 0.0060468529 -390.45427 0 86277 -390.45427 -390.45427 -0.01371214 -0.014541911 -0.016212628 -0.010381881 -390.45427 0 Loop time of 0.260249 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454272458 -390.454274338 -390.454274338 Force two-norm initial, final = 0.00907134 2.9274e-05 Force max component initial, final = 0.00760241 1.95447e-05 Final line search alpha, max atom move = 1 1.95447e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21987 | 0.21987 | 0.21987 | 0.0 | 84.48 Neigh | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.83 Comm | 0.0086393 | 0.0086393 | 0.0086393 | 0.0 | 3.32 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.14 Other | | 0.02917 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86277 -390.45419 -390.45419 -1.1944687 -3.5856138 1.2150396 -1.2128319 -390.45419 0 86300 -390.45419 -390.45419 5.4079562 1.4851023 13.149836 1.5889305 -390.45419 0 86400 -390.45419 -390.45419 0.030474594 0.0069730745 -0.01385752 0.098308227 -390.45419 0 86500 -390.45419 -390.45419 -0.0054064881 -0.008959351 0.0025263384 -0.0097864516 -390.45419 0 86600 -390.45419 -390.45419 -0.0034783266 -0.0046971773 -0.0042755322 -0.0014622705 -390.45419 0 86700 -390.45419 -390.45419 -0.0001489434 -0.0018818224 0.0010013865 0.00043360576 -390.45419 0 86800 -390.45419 -390.45419 -0.0045522637 -0.005461712 -0.0047530071 -0.003442072 -390.45419 0 86900 -390.45419 -390.45419 5.3638755e-05 7.9747248e-05 -2.9258539e-05 0.00011042756 -390.45419 0 87000 -390.45419 -390.45419 0.00012358653 7.1402472e-05 0.00016698365 0.00013237345 -390.45419 0 87100 -390.45419 -390.45419 3.0149028e-08 6.8808417e-08 -5.2586375e-08 7.4225042e-08 -390.45419 0 87200 -390.45419 -390.45419 2.0438865e-09 1.0104303e-09 1.2047432e-09 3.9164859e-09 -390.45419 0 87235 -390.45419 -390.45419 -2.6798471e-09 -2.9908315e-09 -1.212318e-10 -4.9274781e-09 -390.45419 0 Loop time of 0.683702 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454187666 -390.454188895 -390.454188895 Force two-norm initial, final = 0.00568718 1.10298e-11 Force max component initial, final = 0.00432253 5.94016e-12 Final line search alpha, max atom move = 1 5.94016e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58093 | 0.58093 | 0.58093 | 0.0 | 84.97 Neigh | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 0.24 Comm | 0.022467 | 0.022467 | 0.022467 | 0.0 | 3.29 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.14 Other | | 0.07751 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87235 -390.45408 -390.45408 1.0128816 1.0214308 -0.21412795 2.2313421 -390.45408 0 87300 -390.45408 -390.45408 -0.30082156 -0.54603568 -0.44442802 0.087999017 -390.45408 0 87400 -390.45408 -390.45408 -0.0075588884 -0.0037825621 -0.019816617 0.00092251422 -390.45408 0 87500 -390.45408 -390.45408 -0.0071148221 0.023267967 -0.019836477 -0.024775957 -390.45408 0 87600 -390.45408 -390.45408 -2.9200185e-05 -3.9295751e-05 -3.3143844e-05 -1.5160959e-05 -390.45408 0 87700 -390.45408 -390.45408 -4.9125439e-06 1.3716244e-06 -1.0591417e-05 -5.5178389e-06 -390.45408 0 87729 -390.45408 -390.45408 1.650392e-06 2.8115495e-06 -3.9947145e-07 2.5390981e-06 -390.45408 0 Loop time of 0.361433 on 1 procs for 494 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454083487 -390.454084932 -390.454084932 Force two-norm initial, final = 0.00444102 4.64733e-09 Force max component initial, final = 0.00268992 3.38937e-09 Final line search alpha, max atom move = 1 3.38937e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.306 | 0.306 | 0.306 | 0.0 | 84.66 Neigh | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.53 Comm | 0.011854 | 0.011854 | 0.011854 | 0.0 | 3.28 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.14 Other | | 0.04104 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14474 Ave neighs/atom = 124.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87729 -390.45397 -390.45397 1.6586314 2.0713923 0.9476581 1.9568439 -390.45397 0 87749 -390.45397 -390.45397 1.5756566 0.93055265 3.4299281 0.36648905 -390.45397 0 Loop time of 0.0140479 on 1 procs for 20 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453965248 -390.45396628 -390.45396628 Force two-norm initial, final = 0.00476308 0.00437573 Force max component initial, final = 0.0024971 0.00413485 Final line search alpha, max atom move = 1 0.00413485 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011423 | 0.011423 | 0.011423 | 0.0 | 81.31 Neigh | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 4.34 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.16 Other | | 0.001477 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14479 ave 14479 max 14479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14479 Ave neighs/atom = 124.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87749 -390.45383 -390.45383 -0.76060025 -1.3179146 2.1046172 -3.0685034 -390.45383 0 87800 -390.45384 -390.45384 0.2667261 0.18874237 0.3627637 0.24867223 -390.45384 0 87900 -390.45384 -390.45384 0.030318628 0.032175649 0.056266561 0.0025136757 -390.45384 0 88000 -390.45384 -390.45384 -0.0027601305 0.0037177423 0.0049694557 -0.016967589 -390.45384 0 88097 -390.45384 -390.45384 -0.0013594535 -0.0021329443 -0.0043315895 0.0023861733 -390.45384 0 Loop time of 0.245116 on 1 procs for 348 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453834929 -390.453836408 -390.453836408 Force two-norm initial, final = 0.00570515 8.81729e-06 Force max component initial, final = 0.00369913 5.22177e-06 Final line search alpha, max atom move = 1 5.22177e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20827 | 0.20827 | 0.20827 | 0.0 | 84.97 Neigh | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.24 Comm | 0.0081697 | 0.0081697 | 0.0081697 | 0.0 | 3.33 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.14 Other | | 0.02766 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88097 -390.45369 -390.45369 -0.052682127 1.1439308 0.084539553 -1.3865167 -390.45369 0 88100 -390.45369 -390.45369 2.8957589 -3.8968554 15.327032 -2.7428998 -390.45369 0 88200 -390.45369 -390.45369 0.026059978 0.047488265 0.031885262 -0.0011935942 -390.45369 0 88300 -390.45369 -390.45369 -0.010804479 0.0056274634 -0.02805076 -0.0099901393 -390.45369 0 88336 -390.45369 -390.45369 -0.039402148 -0.028865537 -0.022397346 -0.066943561 -390.45369 0 Loop time of 0.155649 on 1 procs for 239 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453685647 -390.453686882 -390.453686882 Force two-norm initial, final = 0.0038482 9.79212e-05 Force max component initial, final = 0.00167146 8.07016e-05 Final line search alpha, max atom move = 1 8.07016e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13322 | 0.13322 | 0.13322 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051007 | 0.0051007 | 0.0051007 | 0.0 | 3.28 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.03 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.15 Other | | 0.01705 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88336 -390.45352 -390.45352 -2.1566439 -1.0212178 -1.0685796 -4.3801343 -390.45352 0 88400 -390.45352 -390.45352 -0.32974851 0.41979308 -2.5287799 1.1197413 -390.45352 0 88500 -390.45352 -390.45352 0.024476038 0.035818683 0.028394853 0.0092145798 -390.45352 0 88600 -390.45352 -390.45352 0.0052365202 0.0037978295 0.0024552713 0.0094564598 -390.45352 0 88675 -390.45352 -390.45352 -0.025243759 0.0027885397 -0.057274041 -0.021245776 -390.45352 0 Loop time of 0.253644 on 1 procs for 339 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453521087 -390.453522478 -390.453522478 Force two-norm initial, final = 0.0065037 7.38141e-05 Force max component initial, final = 0.0052803 6.90441e-05 Final line search alpha, max atom move = 1 6.90441e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21544 | 0.21544 | 0.21544 | 0.0 | 84.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083334 | 0.0083334 | 0.0083334 | 0.0 | 3.29 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.14 Other | | 0.02942 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88675 -390.45334 -390.45334 -2.628941 -1.3077101 -0.83627059 -5.7428423 -390.45334 0 88700 -390.45334 -390.45334 -0.26576717 -0.39936744 -0.045545829 -0.35238823 -390.45334 0 88800 -390.45334 -390.45334 0.40769186 1.1448004 -0.064526193 0.14280137 -390.45334 0 88900 -390.45334 -390.45334 -0.1910936 -0.21641736 -0.23481399 -0.12204946 -390.45334 0 89000 -390.45334 -390.45334 -0.0057673156 -0.0072067995 -0.025257771 0.015162623 -390.45334 0 89100 -390.45334 -390.45334 -0.0074145001 -0.034401518 0.02068905 -0.0085310316 -390.45334 0 89179 -390.45334 -390.45334 0.00069108163 0.0011925467 2.7671036e-05 0.0008530271 -390.45334 0 Loop time of 0.361603 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453339913 -390.453341805 -390.453341805 Force two-norm initial, final = 0.00813871 1.82e-06 Force max component initial, final = 0.00692303 1.4376e-06 Final line search alpha, max atom move = 1 1.4376e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30545 | 0.30545 | 0.30545 | 0.0 | 84.47 Neigh | 0.0028188 | 0.0028188 | 0.0028188 | 0.0 | 0.78 Comm | 0.012064 | 0.012064 | 0.012064 | 0.0 | 3.34 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.15 Other | | 0.04064 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89179 -390.45314 -390.45314 -3.0230689 -0.52355798 -1.9238715 -6.6217771 -390.45314 0 89200 -390.45314 -390.45314 -2.6080547 -1.7881862 -3.8923268 -2.1436511 -390.45314 0 89300 -390.45314 -390.45314 -0.34683276 -0.22156668 -0.59650694 -0.22242467 -390.45314 0 89400 -390.45314 -390.45314 0.031461926 -0.3196083 0.48833572 -0.074341645 -390.45314 0 89500 -390.45314 -390.45314 0.015575627 0.02388526 0.023468389 -0.00062676816 -390.45314 0 89600 -390.45314 -390.45314 0.0098652579 0.012815211 0.0031730774 0.013607485 -390.45314 0 89700 -390.45314 -390.45314 0.0062265966 0.01153609 0.015796568 -0.0086528683 -390.45314 0 89756 -390.45314 -390.45314 -0.00011272958 -0.00039415353 -7.4578374e-05 0.00013054318 -390.45314 0 Loop time of 0.416502 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453139114 -390.45314176 -390.45314176 Force two-norm initial, final = 0.0092534 1.02115e-06 Force max component initial, final = 0.00798252 4.75137e-07 Final line search alpha, max atom move = 1 4.75137e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3524 | 0.3524 | 0.3524 | 0.0 | 84.61 Neigh | 0.0022492 | 0.0022492 | 0.0022492 | 0.0 | 0.54 Comm | 0.013948 | 0.013948 | 0.013948 | 0.0 | 3.35 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.14 Other | | 0.0472 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89756 -390.45293 -390.45293 -1.7245823 1.8072745 -1.8051524 -5.175869 -390.45293 0 89800 -390.45293 -390.45293 0.28927723 0.36587415 0.15863117 0.34332638 -390.45293 0 89900 -390.45293 -390.45293 0.095284162 0.024407879 0.19140019 0.07004442 -390.45293 0 90000 -390.45293 -390.45293 0.0023638587 -0.011160962 0.029412022 -0.011159484 -390.45293 0 90100 -390.45293 -390.45293 0.0068360731 -0.0044237365 0.026625249 -0.0016932935 -390.45293 0 90200 -390.45293 -390.45293 0.0043297451 0.018538278 -0.0011424226 -0.0044066199 -390.45293 0 90300 -390.45293 -390.45293 0.00036224739 7.1251239e-05 0.00067571248 0.00033977846 -390.45293 0 90400 -390.45293 -390.45293 2.1563569e-05 3.6619328e-05 3.9431106e-06 2.4128269e-05 -390.45293 0 90500 -390.45293 -390.45293 -1.0895723e-07 -3.3120808e-07 -1.0149756e-07 1.0583396e-07 -390.45293 0 90600 -390.45293 -390.45293 -9.4797892e-08 4.3695512e-08 -2.2822242e-07 -9.9866772e-08 -390.45293 0 90700 -390.45293 -390.45293 -2.3332321e-09 -5.0923665e-09 -1.7630448e-09 -1.4428502e-10 -390.45293 0 90707 -390.45293 -390.45293 8.5796147e-09 6.2309178e-09 7.9517128e-09 1.1556213e-08 -390.45293 0 Loop time of 0.661989 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452926198 -390.452928092 -390.452928092 Force two-norm initial, final = 0.00793169 1.93003e-11 Force max component initial, final = 0.00623938 1.39309e-11 Final line search alpha, max atom move = 1 1.39309e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56339 | 0.56339 | 0.56339 | 0.0 | 85.11 Neigh | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.10 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 3.28 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.14 Other | | 0.0751 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90707 -390.45269 -390.45269 -3.7018464 -0.39655955 -2.3978915 -8.3110881 -390.45269 0 90800 -390.4527 -390.4527 0.49230417 0.56090561 0.40094165 0.51506524 -390.4527 0 90900 -390.4527 -390.4527 0.17271525 0.24862993 0.34975611 -0.080240283 -390.4527 0 91000 -390.4527 -390.4527 -0.015350851 -0.015840576 0.028722237 -0.058934214 -390.4527 0 91100 -390.4527 -390.4527 -0.00076843657 -0.0014841464 -0.0021500369 0.0013288736 -390.4527 0 91200 -390.4527 -390.4527 -4.386071e-05 2.7232412e-05 -2.110007e-05 -0.00013771447 -390.4527 0 91300 -390.4527 -390.4527 6.3764891e-08 -9.3794413e-07 -5.6805208e-07 1.6972909e-06 -390.4527 0 91336 -390.4527 -390.4527 -1.9582367e-06 6.6166703e-07 -4.9461796e-06 -1.5901976e-06 -390.4527 0 Loop time of 0.459407 on 1 procs for 629 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45269343 -390.452696096 -390.452696096 Force two-norm initial, final = 0.0114966 6.35253e-09 Force max component initial, final = 0.0100187 5.96237e-09 Final line search alpha, max atom move = 1 5.96237e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3891 | 0.3891 | 0.3891 | 0.0 | 84.70 Neigh | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.39 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 3.33 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.14 Other | | 0.05245 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91336 -390.45244 -390.45244 -2.0843572 3.0371958 -2.6234298 -6.6668377 -390.45244 0 91400 -390.45244 -390.45244 -0.15236957 0.01397317 -0.28281775 -0.18826414 -390.45244 0 91500 -390.45244 -390.45244 -0.012612569 -0.010733846 0.0023356965 -0.029439556 -390.45244 0 91573 -390.45244 -390.45244 -0.0065611932 -0.0074552086 0.019123704 -0.031352075 -390.45244 0 Loop time of 0.15797 on 1 procs for 237 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452442691 -390.45244479 -390.45244479 Force two-norm initial, final = 0.010351 4.56068e-05 Force max component initial, final = 0.00803656 3.77937e-05 Final line search alpha, max atom move = 1 3.77937e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13338 | 0.13338 | 0.13338 | 0.0 | 84.43 Neigh | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 1.19 Comm | 0.005311 | 0.005311 | 0.005311 | 0.0 | 3.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.14 Other | | 0.01714 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91573 -390.45217 -390.45217 -2.5339061 3.2493023 -2.3973844 -8.4536361 -390.45217 0 91600 -390.45217 -390.45217 0.64385424 0.93822093 0.12972971 0.86361208 -390.45217 0 91700 -390.45217 -390.45217 -0.0068783669 -0.15885249 0.1598579 -0.021640512 -390.45217 0 91800 -390.45217 -390.45217 -0.002871607 -0.031094505 -0.014384539 0.036864223 -390.45217 0 91900 -390.45217 -390.45217 -0.0077116281 -0.0042545173 -0.013747281 -0.0051330859 -390.45217 0 92000 -390.45217 -390.45217 -0.0047713083 -0.023824649 0.017461367 -0.0079506432 -390.45217 0 92100 -390.45217 -390.45217 -0.003918217 -0.00067398857 -0.0085565617 -0.0025241007 -390.45217 0 92178 -390.45217 -390.45217 -0.00018869819 -0.0022345389 0.0020906826 -0.00042223826 -390.45217 0 Loop time of 0.415999 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452169747 -390.452172346 -390.452172346 Force two-norm initial, final = 0.0123295 5.21529e-06 Force max component initial, final = 0.0101904 2.69359e-06 Final line search alpha, max atom move = 1 2.69359e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35314 | 0.35314 | 0.35314 | 0.0 | 84.89 Neigh | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.51 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 3.29 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.15 Other | | 0.04631 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92178 -390.45188 -390.45188 -5.8415892 0.077620937 -4.482185 -13.120204 -390.45188 0 92200 -390.45188 -390.45188 -1.4666583 -0.87137483 -0.90245077 -2.6261493 -390.45188 0 92300 -390.45188 -390.45188 -0.15057752 -0.087860088 -0.090920974 -0.27295151 -390.45188 0 92400 -390.45188 -390.45188 -0.019185219 -0.020493357 -0.018021544 -0.019040755 -390.45188 0 92500 -390.45188 -390.45188 0.018862012 0.0016704655 0.033615853 0.021299718 -390.45188 0 92600 -390.45188 -390.45188 0.009829722 0.013643183 0.0084478542 0.0073981292 -390.45188 0 92700 -390.45188 -390.45188 0.00073239247 -0.00020852344 0.0001496426 0.0022560582 -390.45188 0 92800 -390.45188 -390.45188 0.00053730888 0.00072045592 0.00078200581 0.00010946493 -390.45188 0 92900 -390.45188 -390.45188 -0.00015086467 0.0027572169 -0.0041373631 0.00092755212 -390.45188 0 93000 -390.45188 -390.45188 -7.3259501e-05 0.00013044828 -0.00078656136 0.00043633458 -390.45188 0 93060 -390.45188 -390.45188 -0.00020124998 -0.00039434211 -0.00020675201 -2.6558218e-06 -390.45188 0 Loop time of 0.60732 on 1 procs for 882 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451878078 -390.451882221 -390.451882221 Force two-norm initial, final = 0.0179935 5.40399e-07 Force max component initial, final = 0.0158157 4.75352e-07 Final line search alpha, max atom move = 1 4.75352e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51612 | 0.51612 | 0.51612 | 0.0 | 84.98 Neigh | 0.0033062 | 0.0033062 | 0.0033062 | 0.0 | 0.54 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 3.26 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.13 Other | | 0.06714 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93060 -390.45159 -390.45159 -19.567865 -28.950891 -6.8917224 -22.860983 -390.45159 0 93100 -390.4516 -390.4516 4.1440675 1.1498378 10.514979 0.76738564 -390.4516 0 93200 -390.4516 -390.4516 0.49393657 1.0021336 -0.083561479 0.56323759 -390.4516 0 93300 -390.4516 -390.4516 0.0731908 0.066309603 0.28634194 -0.13307914 -390.4516 0 93397 -390.4516 -390.4516 -0.031101979 -0.039994782 -0.056430379 0.0031192236 -390.4516 0 Loop time of 0.250466 on 1 procs for 337 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451590425 -390.45160123 -390.45160123 Force two-norm initial, final = 0.0462684 8.39194e-05 Force max component initial, final = 0.0348985 6.80204e-05 Final line search alpha, max atom move = 1 6.80204e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20578 | 0.20578 | 0.20578 | 0.0 | 82.16 Neigh | 0.0087001 | 0.0087001 | 0.0087001 | 0.0 | 3.47 Comm | 0.0085509 | 0.0085509 | 0.0085509 | 0.0 | 3.41 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.14 Other | | 0.02703 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93397 -390.45153 -390.45153 -33.498567 -59.352403 -9.902572 -31.240726 -390.45153 0 93400 -390.45153 -390.45153 -5.2350199 4.6349939 -23.617674 3.27762 -390.45153 0 93500 -390.45155 -390.45155 -0.15943236 -0.63298887 0.51642569 -0.36173389 -390.45155 0 93600 -390.45155 -390.45155 0.24546273 0.91029453 -0.81133487 0.63742852 -390.45155 0 93700 -390.45155 -390.45155 -0.0098676866 0.024778173 -0.019962605 -0.034418627 -390.45155 0 93800 -390.45155 -390.45155 0.0069400567 0.013759283 0.00247057 0.0045903175 -390.45155 0 93900 -390.45155 -390.45155 4.6160937e-05 -0.00013301433 0.0002594669 1.2030241e-05 -390.45155 0 94000 -390.45155 -390.45155 0.00015887211 3.1615761e-06 0.00033373269 0.00013972205 -390.45155 0 94100 -390.45155 -390.45155 -5.4519493e-07 -4.458733e-06 2.1618126e-06 6.6133558e-07 -390.45155 0 94200 -390.45155 -390.45155 2.0866784e-08 -2.0853449e-07 1.3819962e-07 1.3293522e-07 -390.45155 0 94300 -390.45155 -390.45155 -1.8526925e-09 3.2994654e-09 -4.2948345e-09 -4.5627083e-09 -390.45155 0 94307 -390.45155 -390.45155 3.0776906e-09 2.153097e-09 4.9722331e-10 6.5827514e-09 -390.45155 0 Loop time of 0.638739 on 1 procs for 910 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451531518 -390.451550465 -390.451550465 Force two-norm initial, final = 0.0827111 9.54951e-12 Force max component initial, final = 0.0715435 7.9344e-12 Final line search alpha, max atom move = 1 7.9344e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5378 | 0.5378 | 0.5378 | 0.0 | 84.20 Neigh | 0.0081031 | 0.0081031 | 0.0081031 | 0.0 | 1.27 Comm | 0.021095 | 0.021095 | 0.021095 | 0.0 | 3.30 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.07 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.13 Other | | 0.07043 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94307 -390.45173 -390.45173 -31.427529 -55.007729 -10.19632 -29.078538 -390.45173 0 94400 -390.45175 -390.45175 0.39461834 2.0196606 -2.6977511 1.8619455 -390.45175 0 94500 -390.45175 -390.45175 0.068996906 0.08771067 0.12187283 -0.0025927867 -390.45175 0 94600 -390.45175 -390.45175 0.19139241 0.1631185 0.13531911 0.27573961 -390.45175 0 94700 -390.45175 -390.45175 0.011133624 0.010872205 0.0047339872 0.01779468 -390.45175 0 94800 -390.45175 -390.45175 -0.0052337431 -0.0049460694 -0.0062373176 -0.0045178423 -390.45175 0 94900 -390.45175 -390.45175 -0.00026194874 -0.00097584571 0.000416215 -0.00022621551 -390.45175 0 95000 -390.45175 -390.45175 6.9449815e-06 2.5676063e-05 -0.00011404868 0.00010920756 -390.45175 0 95011 -390.45175 -390.45175 -1.767621e-05 0.00013159983 0.00010640478 -0.00029103324 -390.45175 0 Loop time of 0.481522 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451727564 -390.451748908 -390.451748908 Force two-norm initial, final = 0.0769763 4.07738e-07 Force max component initial, final = 0.0663033 3.50776e-07 Final line search alpha, max atom move = 1 3.50776e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40675 | 0.40675 | 0.40675 | 0.0 | 84.47 Neigh | 0.0054677 | 0.0054677 | 0.0054677 | 0.0 | 1.14 Comm | 0.015717 | 0.015717 | 0.015717 | 0.0 | 3.26 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.15 Other | | 0.05271 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95011 -390.45217 -390.45217 -28.885408 -51.029937 -9.287381 -26.338905 -390.45217 0 95100 -390.45219 -390.45219 0.053147035 0.57645431 -1.8437162 1.426703 -390.45219 0 95200 -390.45219 -390.45219 -0.0081037332 0.49241548 -0.59179965 0.075072978 -390.45219 0 95300 -390.45219 -390.45219 0.31097317 0.38020527 0.41506199 0.13765224 -390.45219 0 95400 -390.45219 -390.45219 -0.33442506 -0.17694306 -0.32586386 -0.50046825 -390.45219 0 95500 -390.45219 -390.45219 -0.042986691 -0.047759105 -0.043097477 -0.038103491 -390.45219 0 95600 -390.45219 -390.45219 0.025077133 0.05956808 0.011783789 0.003879531 -390.45219 0 95700 -390.45219 -390.45219 -0.0062601731 -0.076771296 -0.043735445 0.10172622 -390.45219 0 95800 -390.45219 -390.45219 0.032909131 0.037904754 0.014658987 0.046163651 -390.45219 0 95900 -390.45219 -390.45219 0.015734434 0.049061075 -0.013818125 0.011960351 -390.45219 0 96000 -390.45219 -390.45219 -0.0023292135 -0.0043404266 0.011361128 -0.014008342 -390.45219 0 96100 -390.45219 -390.45219 -0.0003819703 -0.00057504412 -7.0761114e-05 -0.00050010566 -390.45219 0 96200 -390.45219 -390.45219 2.4427918e-05 2.4257127e-05 2.5170033e-05 2.3856594e-05 -390.45219 0 96300 -390.45219 -390.45219 -2.527188e-08 -6.6347077e-08 -1.3831417e-07 1.2884561e-07 -390.45219 0 96361 -390.45219 -390.45219 1.1744328e-08 9.0664107e-09 -5.2192468e-09 3.1385819e-08 -390.45219 0 Loop time of 0.936362 on 1 procs for 1350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45217365 -390.452191381 -390.452191381 Force two-norm initial, final = 0.0710536 7.92268e-11 Force max component initial, final = 0.0615056 3.78274e-11 Final line search alpha, max atom move = 1 3.78274e-11 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79653 | 0.79653 | 0.79653 | 0.0 | 85.07 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 0.39 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 3.28 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.03 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.14 Other | | 0.1038 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96361 -390.45285 -390.45285 -29.415967 -50.157662 -9.3156718 -28.774568 -390.45285 0 96400 -390.45286 -390.45286 0.093650404 0.86964865 -1.1175676 0.52887015 -390.45286 0 96500 -390.45287 -390.45287 -0.21428164 -0.14192365 -0.2592936 -0.24162768 -390.45287 0 96600 -390.45287 -390.45287 -0.10360215 0.15441993 -0.042151204 -0.42307516 -390.45287 0 96700 -390.45287 -390.45287 0.15330455 -0.057570345 0.35408226 0.16340175 -390.45287 0 96800 -390.45287 -390.45287 0.020676855 0.04363939 -0.029031754 0.047422928 -390.45287 0 96900 -390.45287 -390.45287 0.031492674 0.00073001898 -0.00074828167 0.094496284 -390.45287 0 96998 -390.45287 -390.45287 4.5129526e-05 -0.0017101991 0.0024029158 -0.00055732813 -390.45287 0 Loop time of 0.449648 on 1 procs for 637 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452845889 -390.452867383 -390.452867383 Force two-norm initial, final = 0.0717106 4.52942e-06 Force max component initial, final = 0.0604504 2.89575e-06 Final line search alpha, max atom move = 1 2.89575e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37935 | 0.37935 | 0.37935 | 0.0 | 84.37 Neigh | 0.0047338 | 0.0047338 | 0.0047338 | 0.0 | 1.05 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 3.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.13 Other | | 0.05003 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96998 -390.45374 -390.45374 -27.68197 -46.083021 -9.6987772 -27.264114 -390.45374 0 97000 -390.45374 -390.45374 -7.9648187 -4.0739841 -19.158077 -0.66239455 -390.45374 0 97100 -390.45376 -390.45376 -3.0086289 -1.747323 -5.4743694 -1.8041944 -390.45376 0 97200 -390.45376 -390.45376 0.25535773 0.31187469 0.19723343 0.25696506 -390.45376 0 97300 -390.45376 -390.45376 0.057905408 0.0071888333 -0.49880075 0.66532814 -390.45376 0 97400 -390.45376 -390.45376 0.17889995 0.3525292 0.060274905 0.12389574 -390.45376 0 97500 -390.45376 -390.45376 -0.0078261732 -0.04122925 -0.037471362 0.055222092 -390.45376 0 97600 -390.45376 -390.45376 -0.00090524918 -0.0022958132 -0.0016017664 0.0011818321 -390.45376 0 97700 -390.45376 -390.45376 -0.00025313998 -0.00034910307 -0.00032959452 -8.0722336e-05 -390.45376 0 97792 -390.45376 -390.45376 -1.1350312e-05 -6.4459373e-05 6.0853694e-05 -3.0445256e-05 -390.45376 0 Loop time of 0.576981 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453742048 -390.45376492 -390.45376492 Force two-norm initial, final = 0.0666582 1.13694e-07 Force max component initial, final = 0.055536 7.76828e-08 Final line search alpha, max atom move = 1 7.76828e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48579 | 0.48579 | 0.48579 | 0.0 | 84.20 Neigh | 0.0068529 | 0.0068529 | 0.0068529 | 0.0 | 1.19 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 3.29 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.14 Other | | 0.06435 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97792 -390.45486 -390.45486 -22.852568 -40.714221 -7.5698815 -20.273601 -390.45486 0 97800 -390.45487 -390.45487 8.7377582 11.496159 -9.5968147 24.313931 -390.45487 0 97900 -390.45487 -390.45487 -0.53348497 -0.3529918 -0.4639917 -0.78347142 -390.45487 0 98000 -390.45487 -390.45487 0.0049592821 -0.17306352 -0.090588525 0.27852989 -390.45487 0 98100 -390.45487 -390.45487 -0.069879563 -0.051222851 -0.03706768 -0.12134816 -390.45487 0 98200 -390.45487 -390.45487 -0.0025504855 -0.032141415 0.072926748 -0.048436789 -390.45487 0 98300 -390.45487 -390.45487 -0.0070982211 -0.019079152 -0.018212246 0.015996735 -390.45487 0 98400 -390.45487 -390.45487 -4.5893345e-05 -2.5477707e-06 -2.4132857e-05 -0.00011099941 -390.45487 0 98500 -390.45487 -390.45487 1.0069368e-06 2.7763524e-05 -1.742151e-05 -7.3212034e-06 -390.45487 0 98600 -390.45487 -390.45487 -1.5088932e-07 -1.2261356e-06 -4.7997704e-07 1.2534447e-06 -390.45487 0 98700 -390.45487 -390.45487 3.2665548e-08 -2.6606453e-07 2.278009e-07 1.3626027e-07 -390.45487 0 98800 -390.45487 -390.45487 -3.4733976e-09 7.9511662e-09 -9.0375271e-09 -9.3338318e-09 -390.45487 0 98814 -390.45487 -390.45487 -2.6876593e-09 -2.0827708e-09 -2.8329276e-09 -3.1472795e-09 -390.45487 0 Loop time of 0.737188 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454856415 -390.454870479 -390.454870479 Force two-norm initial, final = 0.0564556 6.92447e-12 Force max component initial, final = 0.0490624 3.79245e-12 Final line search alpha, max atom move = 1 3.79245e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62616 | 0.62616 | 0.62616 | 0.0 | 84.94 Neigh | 0.0030622 | 0.0030622 | 0.0030622 | 0.0 | 0.42 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 3.26 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.14 Other | | 0.08262 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98814 -390.45615 -390.45615 -24.464886 -41.030682 -8.5935128 -23.770464 -390.45615 0 98900 -390.45617 -390.45617 -2.6779856 -1.2453512 -4.7239233 -2.0646823 -390.45617 0 99000 -390.45617 -390.45617 0.067273033 -0.0048633481 0.24716674 -0.040484293 -390.45617 0 99100 -390.45617 -390.45617 -0.042917916 -0.063949824 -0.0081750133 -0.056628911 -390.45617 0 99200 -390.45617 -390.45617 -0.021774415 0.15101719 -0.020100242 -0.19624019 -390.45617 0 99300 -390.45617 -390.45617 0.39654617 0.41318819 0.3557601 0.4206902 -390.45617 0 99400 -390.45617 -390.45617 0.50330477 0.5197747 0.66848602 0.32165359 -390.45617 0 99500 -390.45617 -390.45617 -0.041898091 -0.06321516 -0.1955353 0.13305619 -390.45617 0 99600 -390.45617 -390.45617 0.023370372 0.038185641 -0.013548134 0.04547361 -390.45617 0 99700 -390.45617 -390.45617 -0.012122703 -0.055022776 -0.10818354 0.12683821 -390.45617 0 99800 -390.45617 -390.45617 0.0094472939 0.0047168532 0.0077232437 0.015901785 -390.45617 0 99881 -390.45617 -390.45617 -0.0068964433 -0.010255704 -0.001248471 -0.0091851545 -390.45617 0 Loop time of 0.764741 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.456153325 -390.456173346 -390.456173346 Force two-norm initial, final = 0.0591368 2.30265e-05 Force max component initial, final = 0.0494411 1.23573e-05 Final line search alpha, max atom move = 1 1.23573e-05 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64423 | 0.64423 | 0.64423 | 0.0 | 84.24 Neigh | 0.0086801 | 0.0086801 | 0.0086801 | 0.0 | 1.14 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 3.32 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.14 Other | | 0.08517 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99881 -390.45765 -390.45765 -21.105564 -37.77352 -6.7382549 -18.804916 -390.45765 0 99900 -390.45766 -390.45766 -1.5886447 -1.9049702 -1.5774876 -1.2834763 -390.45766 0 100000 -390.45766 -390.45766 1.2991624 -0.14141748 1.4006385 2.6382661 -390.45766 0 100100 -390.45766 -390.45766 0.096089635 0.36013875 -0.37535189 0.30348205 -390.45766 0 100200 -390.45766 -390.45766 -0.089080766 -0.081325687 -0.10672729 -0.079189325 -390.45766 0 100300 -390.45766 -390.45766 0.011349257 0.012217746 -0.011577398 0.033407423 -390.45766 0 100400 -390.45766 -390.45766 0.00022171704 0.0013792078 -0.0006906232 -2.3433481e-05 -390.45766 0 100500 -390.45766 -390.45766 -0.00010265105 -0.00023774595 0.00010110543 -0.00017131262 -390.45766 0 100533 -390.45766 -390.45766 -0.00017741712 -0.00098496136 0.00028693495 0.00016577505 -390.45766 0 Loop time of 0.454066 on 1 procs for 652 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457650344 -390.457662659 -390.457662659 Force two-norm initial, final = 0.0524233 1.26446e-06 Force max component initial, final = 0.0455115 1.18673e-06 Final line search alpha, max atom move = 1 1.18673e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38475 | 0.38475 | 0.38475 | 0.0 | 84.73 Neigh | 0.0036335 | 0.0036335 | 0.0036335 | 0.0 | 0.80 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 3.26 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.15 Other | | 0.05007 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100533 -390.45931 -390.45931 -24.334994 -39.294583 -8.4417299 -25.268669 -390.45931 0 100600 -390.45933 -390.45933 -3.0933083 -4.0317315 -2.1289193 -3.1192741 -390.45933 0 100700 -390.45933 -390.45933 -0.082804373 -0.17843655 0.057179936 -0.12715651 -390.45933 0 100800 -390.45933 -390.45933 -0.02893909 -0.023014908 0.10575802 -0.16956038 -390.45933 0 100900 -390.45933 -390.45933 0.072025123 -0.053036344 -0.024413189 0.2935249 -390.45933 0 101000 -390.45933 -390.45933 -0.0001873934 0.0024037452 0.0067157117 -0.0096816371 -390.45933 0 101036 -390.45933 -390.45933 0.0015767847 0.002009371 0.0017088013 0.0010121818 -390.45933 0 Loop time of 0.380415 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459306823 -390.459328129 -390.459328129 Force two-norm initial, final = 0.0584244 3.50811e-06 Force max component initial, final = 0.0473422 2.42088e-06 Final line search alpha, max atom move = 1 2.42088e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31841 | 0.31841 | 0.31841 | 0.0 | 83.70 Neigh | 0.005702 | 0.005702 | 0.005702 | 0.0 | 1.50 Comm | 0.012633 | 0.012633 | 0.012633 | 0.0 | 3.32 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.13 Other | | 0.04306 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101036 -390.46113 -390.46113 -19.7308 -33.326907 -6.6232336 -19.24226 -390.46113 0 101100 -390.46115 -390.46115 -0.36485376 -0.59722074 -0.096710435 -0.4006301 -390.46115 0 101200 -390.46115 -390.46115 0.33879258 0.32135148 0.35130606 0.34372019 -390.46115 0 101300 -390.46115 -390.46115 -0.12313073 -0.12399673 -0.12846126 -0.1169342 -390.46115 0 101400 -390.46115 -390.46115 0.020143468 0.010793773 0.024598134 0.025038498 -390.46115 0 101500 -390.46115 -390.46115 0.00029953808 2.3769034e-06 -1.1082662e-05 0.00090732 -390.46115 0 101600 -390.46115 -390.46115 0.00028613056 -0.00059366409 0.00016916183 0.0012828939 -390.46115 0 101700 -390.46115 -390.46115 2.4926843e-05 3.2446164e-05 5.1683403e-05 -9.3490388e-06 -390.46115 0 101800 -390.46115 -390.46115 -3.9509129e-08 -1.4869163e-06 2.6926263e-06 -1.3242375e-06 -390.46115 0 101900 -390.46115 -390.46115 5.1196709e-09 5.9865008e-10 2.9150353e-08 -1.4389991e-08 -390.46115 0 101980 -390.46115 -390.46115 8.7795474e-09 2.9825343e-08 -4.8116699e-09 1.3249695e-09 -390.46115 0 Loop time of 0.63926 on 1 procs for 944 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461132327 -390.461147305 -390.461147305 Force two-norm initial, final = 0.0481467 3.90793e-11 Force max component initial, final = 0.0401503 3.59317e-11 Final line search alpha, max atom move = 1 3.59317e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54345 | 0.54345 | 0.54345 | 0.0 | 85.01 Neigh | 0.003952 | 0.003952 | 0.003952 | 0.0 | 0.62 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 3.27 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.15 Other | | 0.0698 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101980 -390.46311 -390.46311 -19.06058 -30.823546 -7.8265938 -18.531601 -390.46311 0 102000 -390.46312 -390.46312 -1.0467454 0.85999306 -1.7783697 -2.2218595 -390.46312 0 102100 -390.46312 -390.46312 1.7710386 2.1664069 2.0861524 1.0605564 -390.46312 0 102200 -390.46312 -390.46312 -0.090224448 -0.11303653 -0.12031228 -0.037324533 -390.46312 0 102300 -390.46312 -390.46312 0.018805969 0.023100733 0.01864939 0.014667782 -390.46312 0 102400 -390.46312 -390.46312 -0.009707973 -0.0054005678 -0.019464849 -0.0042585022 -390.46312 0 102500 -390.46312 -390.46312 -0.0061143295 -0.013006706 0.00070076481 -0.0060370468 -390.46312 0 102600 -390.46312 -390.46312 -0.0036455809 -0.0081884214 -0.0060784203 0.0033300991 -390.46312 0 102699 -390.46312 -390.46312 -0.0025524984 -0.004072335 -0.0015039288 -0.0020812313 -390.46312 0 Loop time of 0.497087 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463108582 -390.463120433 -390.463120433 Force two-norm initial, final = 0.0454946 6.40685e-06 Force max component initial, final = 0.0371329 4.90591e-06 Final line search alpha, max atom move = 1 4.90591e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42235 | 0.42235 | 0.42235 | 0.0 | 84.96 Neigh | 0.002775 | 0.002775 | 0.002775 | 0.0 | 0.56 Comm | 0.016167 | 0.016167 | 0.016167 | 0.0 | 3.25 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.14 Other | | 0.05497 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102699 -390.46521 -390.46521 -23.76975 -32.65465 -9.5639111 -29.090687 -390.46521 0 102700 -390.46521 -390.46521 7.3093993 2.2751369 18.605904 1.0471569 -390.46521 0 102800 -390.46523 -390.46523 -0.14221602 -0.44672812 0.084278989 -0.064198925 -390.46523 0 102900 -390.46523 -390.46523 0.021262354 0.0020929539 -0.074975426 0.13666953 -390.46523 0 103000 -390.46523 -390.46523 -0.0014667107 -0.0053894759 0.0028535584 -0.0018642147 -390.46523 0 103100 -390.46523 -390.46523 0.0013369591 0.0031647954 -0.00073195855 0.0015780404 -390.46523 0 103200 -390.46523 -390.46523 -0.0033971203 -0.0052347973 -0.0013991407 -0.003557423 -390.46523 0 103300 -390.46523 -390.46523 0.00059190088 6.1257716e-05 0.00059677812 0.0011176668 -390.46523 0 103400 -390.46523 -390.46523 -1.3581244e-05 -3.2251636e-05 2.5935883e-06 -1.1085684e-05 -390.46523 0 103416 -390.46523 -390.46523 9.4735155e-08 -1.3929423e-06 -1.2518108e-07 1.8023288e-06 -390.46523 0 Loop time of 0.528041 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46520816 -390.465229737 -390.465229737 Force two-norm initial, final = 0.0556551 4.55731e-09 Force max component initial, final = 0.0393376 2.17117e-09 Final line search alpha, max atom move = 1 2.17117e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44586 | 0.44586 | 0.44586 | 0.0 | 84.44 Neigh | 0.0044591 | 0.0044591 | 0.0044591 | 0.0 | 0.84 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 3.27 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.15 Other | | 0.05951 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103416 -390.46744 -390.46744 -20.770233 -26.251108 -10.166205 -25.893387 -390.46744 0 103500 -390.46746 -390.46746 0.59738254 0.87777576 0.44690327 0.46746857 -390.46746 0 103600 -390.46746 -390.46746 0.061366953 0.050233386 0.070529733 0.06333774 -390.46746 0 103700 -390.46746 -390.46746 0.10041747 0.13285419 0.09005444 0.078343788 -390.46746 0 103800 -390.46746 -390.46746 0.014608852 0.01829092 0.034836006 -0.0093003718 -390.46746 0 103900 -390.46746 -390.46746 0.0006626729 -0.0019373253 0.0010972619 0.0028280821 -390.46746 0 104000 -390.46746 -390.46746 0.0016148185 0.0031650717 -0.00017001118 0.0018493951 -390.46746 0 104100 -390.46746 -390.46746 0.00064506637 -0.0014479496 0.0019810268 0.0014021219 -390.46746 0 104200 -390.46746 -390.46746 -0.00019124649 -0.00084296998 -0.00037058653 0.00063981704 -390.46746 0 104291 -390.46746 -390.46746 -0.00013249546 -0.00012706456 -0.00013914034 -0.00013128148 -390.46746 0 Loop time of 0.614445 on 1 procs for 875 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467443114 -390.46746178 -390.46746178 Force two-norm initial, final = 0.0478436 2.79021e-07 Force max component initial, final = 0.0316225 1.67603e-07 Final line search alpha, max atom move = 1 1.67603e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52204 | 0.52204 | 0.52204 | 0.0 | 84.96 Neigh | 0.0024192 | 0.0024192 | 0.0024192 | 0.0 | 0.39 Comm | 0.020185 | 0.020185 | 0.020185 | 0.0 | 3.29 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.14 Other | | 0.0688 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104291 -390.46978 -390.46978 -22.418645 -25.851665 -11.076393 -30.327877 -390.46978 0 104300 -390.4698 -390.4698 6.4846075 -5.8222985 14.8467 10.429421 -390.4698 0 104400 -390.4698 -390.4698 -1.2474722 -2.0224723 -1.0180154 -0.70192891 -390.4698 0 104500 -390.4698 -390.4698 0.22999106 -0.3669903 0.45318437 0.60377911 -390.4698 0 104600 -390.4698 -390.4698 -0.035366916 -0.058036314 -0.028039059 -0.020025377 -390.4698 0 104700 -390.4698 -390.4698 -0.0011498339 0.0001528813 -0.0050155288 0.0014131457 -390.4698 0 104800 -390.4698 -390.4698 0.0002298743 -0.0002354483 0.00027513136 0.00064993982 -390.4698 0 104863 -390.4698 -390.4698 0.00016729562 0.00020684114 0.00013231123 0.00016273451 -390.4698 0 Loop time of 0.411611 on 1 procs for 572 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469782848 -390.469802989 -390.469802989 Force two-norm initial, final = 0.0518808 3.55273e-07 Force max component initial, final = 0.0365324 2.49156e-07 Final line search alpha, max atom move = 1 2.49156e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34427 | 0.34427 | 0.34427 | 0.0 | 83.64 Neigh | 0.0077734 | 0.0077734 | 0.0077734 | 0.0 | 1.89 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 3.35 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.14 Other | | 0.04508 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104863 -390.47222 -390.47222 -22.492602 -23.714051 -11.95077 -31.812984 -390.47222 0 104900 -390.47224 -390.47224 0.81097701 -6.3562805 7.1054657 1.6837458 -390.47224 0 105000 -390.47224 -390.47224 -1.1153276 -1.071431 -2.0641212 -0.21043068 -390.47224 0 105100 -390.47224 -390.47224 -0.29370152 -0.40118256 0.056680701 -0.53660271 -390.47224 0 105200 -390.47224 -390.47224 0.02297133 0.019348413 0.042928936 0.00663664 -390.47224 0 105300 -390.47224 -390.47224 -0.0019268318 -0.0065903732 0.02867003 -0.027860152 -390.47224 0 105400 -390.47224 -390.47224 -0.0019924023 0.0012555268 -0.0012375647 -0.0059951689 -390.47224 0 105500 -390.47224 -390.47224 -0.001047121 -0.0021118891 -0.0024596437 0.0014301699 -390.47224 0 105600 -390.47224 -390.47224 0.010013359 -0.0053886661 0.01818402 0.017244723 -390.47224 0 105700 -390.47224 -390.47224 -0.042945108 -0.25683272 0.071892714 0.056104679 -390.47224 0 105800 -390.47224 -390.47224 0.082767615 0.035897639 0.085673614 0.12673159 -390.47224 0 105900 -390.47224 -390.47224 0.083010101 0.058783167 0.14198176 0.048265375 -390.47224 0 106000 -390.47224 -390.47224 -0.041144088 -0.029418378 -0.019375434 -0.074638452 -390.47224 0 106100 -390.47224 -390.47224 -0.025981957 -0.020747553 -0.035046285 -0.022152033 -390.47224 0 106200 -390.47224 -390.47224 -0.0014032543 -0.0055642218 -0.00093985509 0.0022943139 -390.47224 0 106300 -390.47224 -390.47224 -0.0038611592 -0.0033010044 -0.0043234566 -0.0039590166 -390.47224 0 106400 -390.47224 -390.47224 1.1527374e-05 4.0988483e-05 -1.8973976e-06 -4.5089634e-06 -390.47224 0 106481 -390.47224 -390.47224 1.0433748e-06 -5.3568178e-07 1.4794077e-06 2.1863983e-06 -390.47224 0 Loop time of 1.11955 on 1 procs for 1618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472220914 -390.472243028 -390.472243028 Force two-norm initial, final = 0.0522764 4.41129e-09 Force max component initial, final = 0.0383204 2.63362e-09 Final line search alpha, max atom move = 1 2.63362e-09 Iterations, force evaluations = 1618 3236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95056 | 0.95056 | 0.95056 | 0.0 | 84.91 Neigh | 0.007256 | 0.007256 | 0.007256 | 0.0 | 0.65 Comm | 0.036629 | 0.036629 | 0.036629 | 0.0 | 3.27 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.03 Modify | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.14 Other | | 0.1233 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14478 Ave neighs/atom = 124.81 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106481 -390.47475 -390.47475 -23.79054 -23.439254 -12.034571 -35.897795 -390.47475 0 106500 -390.47477 -390.47477 -5.2091975 -1.5461225 -6.9799295 -7.1015405 -390.47477 0 106600 -390.47477 -390.47477 -3.5138089 -4.1375433 -3.4370596 -2.9668239 -390.47477 0 106700 -390.47477 -390.47477 0.048132257 0.053428126 0.028195227 0.062773417 -390.47477 0 106800 -390.47477 -390.47477 -0.0091784496 0.021233856 -0.0072422544 -0.04152695 -390.47477 0 106900 -390.47477 -390.47477 0.019774277 0.034317131 0.016236419 0.0087692824 -390.47477 0 107000 -390.47477 -390.47477 0.0065145466 0.0086432189 0.0076545132 0.0032459077 -390.47477 0 107070 -390.47477 -390.47477 0.0011698196 0.00040831305 0.00033442133 0.0027667245 -390.47477 0 Loop time of 0.417426 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474746573 -390.474774326 -390.474774326 Force two-norm initial, final = 0.0562432 3.75446e-06 Force max component initial, final = 0.0432397 3.33257e-06 Final line search alpha, max atom move = 1 3.33257e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34693 | 0.34693 | 0.34693 | 0.0 | 83.11 Neigh | 0.010545 | 0.010545 | 0.010545 | 0.0 | 2.53 Comm | 0.014025 | 0.014025 | 0.014025 | 0.0 | 3.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.13 Other | | 0.04525 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107070 -390.47735 -390.47735 -22.968209 -21.083509 -12.922366 -34.898751 -390.47735 0 107100 -390.47738 -390.47738 6.4148741 16.098077 4.2043631 -1.0578173 -390.47738 0 107200 -390.47738 -390.47738 0.033468783 0.73526828 -1.3745851 0.73972316 -390.47738 0 107300 -390.47738 -390.47738 -0.26233581 -0.16169872 -0.30462804 -0.32068066 -390.47738 0 107376 -390.47738 -390.47738 -0.054406047 -0.12147487 -0.011726335 -0.030016939 -390.47738 0 Loop time of 0.230712 on 1 procs for 306 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47734941 -390.477378725 -390.477378725 Force two-norm initial, final = 0.0541578 0.000152031 Force max component initial, final = 0.0420353 0.000146314 Final line search alpha, max atom move = 1 0.000146314 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18748 | 0.18748 | 0.18748 | 0.0 | 81.26 Neigh | 0.0098755 | 0.0098755 | 0.0098755 | 0.0 | 4.28 Comm | 0.0079446 | 0.0079446 | 0.0079446 | 0.0 | 3.44 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.13 Other | | 0.02504 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107376 -390.48001 -390.48001 -19.81847 -17.398063 -11.838308 -30.219039 -390.48001 0 107400 -390.48004 -390.48004 2.1812596 -3.6610645 4.004565 6.2002783 -390.48004 0 107500 -390.48004 -390.48004 -0.5223388 -0.80485668 -0.48831359 -0.27384611 -390.48004 0 107600 -390.48004 -390.48004 -0.10854722 0.22475273 -0.20255824 -0.34783616 -390.48004 0 107700 -390.48004 -390.48004 -0.0030440831 -0.039955664 0.007586294 0.023237121 -390.48004 0 107800 -390.48004 -390.48004 -0.0013512874 0.03000417 0.021482272 -0.055540305 -390.48004 0 107900 -390.48004 -390.48004 -0.0052451315 -0.010308634 -0.0093253589 0.0038985988 -390.48004 0 108000 -390.48004 -390.48004 -0.0042293674 -0.008499731 -0.004678312 0.00048994077 -390.48004 0 108100 -390.48004 -390.48004 -0.00014132274 7.7047865e-06 -0.00026359343 -0.00016807959 -390.48004 0 108195 -390.48004 -390.48004 2.8727794e-05 -7.9775447e-05 0.00021655226 -5.059343e-05 -390.48004 0 Loop time of 0.568755 on 1 procs for 819 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480014926 -390.480040675 -390.480040675 Force two-norm initial, final = 0.0469122 2.98768e-07 Force max component initial, final = 0.0363975 2.60816e-07 Final line search alpha, max atom move = 1 2.60816e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47843 | 0.47843 | 0.47843 | 0.0 | 84.12 Neigh | 0.0086432 | 0.0086432 | 0.0086432 | 0.0 | 1.52 Comm | 0.01892 | 0.01892 | 0.01892 | 0.0 | 3.33 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.14 Other | | 0.06183 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108195 -390.48272 -390.48272 -17.836541 -15.939743 -10.560055 -27.009825 -390.48272 0 108200 -390.48273 -390.48273 49.602311 73.84147 51.58729 23.378175 -390.48273 0 108300 -390.48274 -390.48274 0.94810685 -0.35525006 1.3227284 1.8768422 -390.48274 0 108400 -390.48274 -390.48274 0.60325474 1.9390999 -0.66321004 0.53387441 -390.48274 0 108500 -390.48274 -390.48274 -0.016115053 -0.017862053 -0.028270858 -0.0022122481 -390.48274 0 108600 -390.48274 -390.48274 0.0032187823 -0.0098930904 0.0022398723 0.017309565 -390.48274 0 108700 -390.48274 -390.48274 -0.0022080809 -0.0010492627 -0.0011914054 -0.0043835745 -390.48274 0 108799 -390.48274 -390.48274 -0.002851909 -0.0024272656 -0.003339964 -0.0027884975 -390.48274 0 Loop time of 0.41255 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482719602 -390.482743258 -390.482743258 Force two-norm initial, final = 0.0423331 6.5291e-06 Force max component initial, final = 0.0325312 4.02253e-06 Final line search alpha, max atom move = 1 4.02253e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34602 | 0.34602 | 0.34602 | 0.0 | 83.87 Neigh | 0.0073221 | 0.0073221 | 0.0073221 | 0.0 | 1.77 Comm | 0.013844 | 0.013844 | 0.013844 | 0.0 | 3.36 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.14 Other | | 0.04467 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108799 -390.48546 -390.48546 -16.107076 -14.121545 -10.749805 -23.449879 -390.48546 0 108800 -390.48546 -390.48546 5.408286 8.5183302 9.464638 -1.7581103 -390.48546 0 108900 -390.48548 -390.48548 0.36585021 0.84030737 0.35672364 -0.099480376 -390.48548 0 109000 -390.48548 -390.48548 0.01578291 0.064367239 -0.034576647 0.017558138 -390.48548 0 109100 -390.48548 -390.48548 0.17092488 0.32495913 0.027752281 0.16006324 -390.48548 0 109178 -390.48548 -390.48548 -0.0013490609 -0.0079950818 -0.002920687 0.0068685861 -390.48548 0 Loop time of 0.266373 on 1 procs for 379 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.485455519 -390.485476825 -390.485476825 Force two-norm initial, final = 0.0379171 1.79581e-05 Force max component initial, final = 0.0282427 9.62897e-06 Final line search alpha, max atom move = 1 9.62897e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21655 | 0.21655 | 0.21655 | 0.0 | 81.30 Neigh | 0.012637 | 0.012637 | 0.012637 | 0.0 | 4.74 Comm | 0.0091767 | 0.0091767 | 0.0091767 | 0.0 | 3.45 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.14 Other | | 0.02758 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109178 -390.48821 -390.48821 -12.533742 -9.3008266 -10.390769 -17.90963 -390.48821 0 109200 -390.48822 -390.48822 -1.6361276 -0.6106722 -1.5702385 -2.7274721 -390.48822 0 109300 -390.48822 -390.48822 0.30441361 0.53550257 -0.015586366 0.39332462 -390.48822 0 109400 -390.48822 -390.48822 0.35515583 0.35041184 -0.22799231 0.94304797 -390.48822 0 109500 -390.48822 -390.48822 0.022415135 -0.019012973 0.026686165 0.059572213 -390.48822 0 109600 -390.48822 -390.48822 0.0033181385 0.0016759069 0.0043748796 0.0039036291 -390.48822 0 109673 -390.48822 -390.48822 -0.0051105547 -0.0037086561 -0.0037718516 -0.0078511563 -390.48822 0 Loop time of 0.339176 on 1 procs for 495 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488206447 -390.488223951 -390.488223951 Force two-norm initial, final = 0.0297053 1.15763e-05 Force max component initial, final = 0.0215694 9.45546e-06 Final line search alpha, max atom move = 1 9.45546e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28584 | 0.28584 | 0.28584 | 0.0 | 84.27 Neigh | 0.0045266 | 0.0045266 | 0.0045266 | 0.0 | 1.33 Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 3.30 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.15 Other | | 0.037 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109673 -390.49095 -390.49095 -12.30273 -11.041889 -8.1578392 -17.708462 -390.49095 0 109700 -390.49097 -390.49097 7.6915713 15.638824 3.5663433 3.8695467 -390.49097 0 109800 -390.49097 -390.49097 0.48435368 0.57693905 0.41659014 0.45953185 -390.49097 0 109900 -390.49097 -390.49097 0.26582751 -0.16307222 0.58280635 0.37774841 -390.49097 0 110000 -390.49097 -390.49097 0.013642121 0.034992515 0.0034534862 0.0024803616 -390.49097 0 110100 -390.49097 -390.49097 -0.0071166621 -0.0096188768 -0.0040691888 -0.0076619206 -390.49097 0 110200 -390.49097 -390.49097 0.00093617056 0.0013023472 -0.0017007929 0.0032069574 -390.49097 0 110300 -390.49097 -390.49097 0.00017951879 0.0014140984 -0.00093600031 6.0458297e-05 -390.49097 0 110400 -390.49097 -390.49097 -0.0012736017 -0.0016399528 -0.0016198719 -0.00056098055 -390.49097 0 110500 -390.49097 -390.49097 -2.2999441e-05 -3.3641504e-05 -2.0876932e-05 -1.4479888e-05 -390.49097 0 110600 -390.49097 -390.49097 -3.9764647e-07 1.9380273e-07 -5.7120247e-07 -8.1553966e-07 -390.49097 0 110700 -390.49097 -390.49097 6.7966635e-09 1.0419886e-08 3.8185965e-09 6.1515078e-09 -390.49097 0 110732 -390.49097 -390.49097 3.3082202e-08 3.4672033e-08 4.7961362e-08 1.6613211e-08 -390.49097 0 Loop time of 0.735209 on 1 procs for 1059 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490952036 -390.490972589 -390.490972589 Force two-norm initial, final = 0.0292954 7.41966e-11 Force max component initial, final = 0.0213265 5.77576e-11 Final line search alpha, max atom move = 1 5.77576e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62319 | 0.62319 | 0.62319 | 0.0 | 84.76 Neigh | 0.006027 | 0.006027 | 0.006027 | 0.0 | 0.82 Comm | 0.024245 | 0.024245 | 0.024245 | 0.0 | 3.30 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.14 Other | | 0.0805 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110732 -390.4937 -390.4937 -13.037108 -9.4396693 -9.7115838 -19.960071 -390.4937 0 110800 -390.49371 -390.49371 -2.22839 -2.5790935 -2.7547045 -1.3513721 -390.49371 0 110900 -390.49371 -390.49371 -0.050050493 0.13109911 -0.11316197 -0.16808862 -390.49371 0 111000 -390.49371 -390.49371 0.14333261 0.14430989 0.13522245 0.15046548 -390.49371 0 111100 -390.49371 -390.49371 0.00054263515 0.00057029538 0.001128175 -7.0564936e-05 -390.49371 0 111200 -390.49371 -390.49371 -0.0013215881 -0.0010301598 -0.0057558785 0.0028212739 -390.49371 0 111300 -390.49371 -390.49371 -0.0017076536 -0.0049220704 0.0023332495 -0.0025341399 -390.49371 0 111400 -390.49371 -390.49371 -0.00074803973 -0.0010433954 4.1598104e-05 -0.0012423219 -390.49371 0 111412 -390.49371 -390.49371 -0.00086344568 -0.0012762082 -0.00013398984 -0.001180139 -390.49371 0 Loop time of 0.492846 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493695111 -390.493708959 -390.493708959 Force two-norm initial, final = 0.031464 2.20437e-06 Force max component initial, final = 0.0240371 1.53686e-06 Final line search alpha, max atom move = 1 1.53686e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4144 | 0.4144 | 0.4144 | 0.0 | 84.08 Neigh | 0.0069609 | 0.0069609 | 0.0069609 | 0.0 | 1.41 Comm | 0.016378 | 0.016378 | 0.016378 | 0.0 | 3.32 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.13 Other | | 0.05432 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111412 -390.49639 -390.49639 -17.982431 -9.6402539 -14.334354 -29.972685 -390.49639 0 111500 -390.49642 -390.49642 -3.3756871 -6.0098347 -1.4493683 -2.6678583 -390.49642 0 111600 -390.49642 -390.49642 0.097784289 0.11738637 0.052118565 0.12384793 -390.49642 0 111700 -390.49642 -390.49642 -0.035122275 0.061708233 -0.29090262 0.12382756 -390.49642 0 111800 -390.49642 -390.49642 -0.056443863 -0.031194996 -0.065273716 -0.072862878 -390.49642 0 111900 -390.49642 -390.49642 -0.0031335547 -0.0068234012 -0.00098153288 -0.0015957301 -390.49642 0 112000 -390.49642 -390.49642 -0.00021107485 -0.00037007005 -0.00014401175 -0.00011914276 -390.49642 0 112100 -390.49642 -390.49642 -0.00010129037 -0.00030236828 -0.00018899987 0.00018749705 -390.49642 0 112200 -390.49642 -390.49642 -3.0084125e-06 -3.7942738e-06 -4.6302727e-06 -6.0069103e-07 -390.49642 0 112297 -390.49642 -390.49642 -2.9220022e-09 -4.7892827e-10 -4.127434e-10 -7.8743351e-09 -390.49642 0 Loop time of 0.589027 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49639371 -390.496415869 -390.496415869 Force two-norm initial, final = 0.0443423 1.45714e-11 Force max component initial, final = 0.0360943 9.48268e-12 Final line search alpha, max atom move = 1 9.48268e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50007 | 0.50007 | 0.50007 | 0.0 | 84.90 Neigh | 0.004822 | 0.004822 | 0.004822 | 0.0 | 0.82 Comm | 0.019203 | 0.019203 | 0.019203 | 0.0 | 3.26 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.14 Other | | 0.06394 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112297 -390.49904 -390.49904 -15.305008 -8.4816313 -12.200959 -25.232433 -390.49904 0 112300 -390.49904 -390.49904 -20.210773 -26.953409 -22.310463 -11.368446 -390.49904 0 112400 -390.49906 -390.49906 0.85699188 1.6174021 0.61439786 0.33917564 -390.49906 0 112500 -390.49906 -390.49906 -0.15427371 -0.37203756 0.11954486 -0.21032842 -390.49906 0 112600 -390.49906 -390.49906 0.014067822 0.055613099 -0.056331433 0.042921802 -390.49906 0 112700 -390.49906 -390.49906 -0.006158403 -0.0092131322 -0.0085211221 -0.00074095464 -390.49906 0 112800 -390.49906 -390.49906 -0.0010018829 -0.0014452455 -0.001234155 -0.00032624821 -390.49906 0 112900 -390.49906 -390.49906 -0.00036193961 -4.4353594e-05 -0.00044417498 -0.00059729025 -390.49906 0 113000 -390.49906 -390.49906 -1.7001275e-05 4.7601828e-05 -2.1112542e-05 -7.7493111e-05 -390.49906 0 113068 -390.49906 -390.49906 -1.4863131e-05 -2.0602953e-05 -8.5655821e-06 -1.5420858e-05 -390.49906 0 Loop time of 0.556655 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499043406 -390.499061051 -390.499061051 Force two-norm initial, final = 0.0378922 3.32227e-08 Force max component initial, final = 0.0303853 2.48101e-08 Final line search alpha, max atom move = 1 2.48101e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47294 | 0.47294 | 0.47294 | 0.0 | 84.96 Neigh | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.33 Comm | 0.018145 | 0.018145 | 0.018145 | 0.0 | 3.26 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.15 Other | | 0.06271 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113068 -390.50162 -390.50162 -15.712646 -7.368791 -13.335938 -26.433208 -390.50162 0 113100 -390.50164 -390.50164 0.28432113 0.12280849 1.1660606 -0.43590565 -390.50164 0 113200 -390.50164 -390.50164 0.020717224 0.10668484 -0.056912757 0.012379594 -390.50164 0 113300 -390.50164 -390.50164 0.21233091 0.2148616 -0.14210921 0.56424033 -390.50164 0 113400 -390.50164 -390.50164 0.015021597 0.015238826 0.010303367 0.019522598 -390.50164 0 113435 -390.50164 -390.50164 -0.0010325469 0.012479053 -0.0063809644 -0.0091957298 -390.50164 0 Loop time of 0.278128 on 1 procs for 367 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501620603 -390.501640406 -390.501640406 Force two-norm initial, final = 0.0395557 2.06396e-05 Force max component initial, final = 0.031831 1.50271e-05 Final line search alpha, max atom move = 1 1.50271e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23058 | 0.23058 | 0.23058 | 0.0 | 82.90 Neigh | 0.0067451 | 0.0067451 | 0.0067451 | 0.0 | 2.43 Comm | 0.0093572 | 0.0093572 | 0.0093572 | 0.0 | 3.36 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.14 Other | | 0.03098 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113435 -390.50411 -390.50411 -9.9640932 -1.4537073 -12.297091 -16.141481 -390.50411 0 113500 -390.50412 -390.50412 -1.0032311 -0.92798338 -1.2055063 -0.8762037 -390.50412 0 113600 -390.50412 -390.50412 1.5114315 2.2662302 1.3461587 0.92190552 -390.50412 0 113700 -390.50412 -390.50412 -0.011195488 -0.0094025891 -0.011779726 -0.012404149 -390.50412 0 113702 -390.50412 -390.50412 -0.0019035614 -0.032821466 0.042334602 -0.01522382 -390.50412 0 Loop time of 0.201587 on 1 procs for 267 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504105365 -390.504120932 -390.504120932 Force two-norm initial, final = 0.0269173 6.78235e-05 Force max component initial, final = 0.0194374 5.09775e-05 Final line search alpha, max atom move = 1 5.09775e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16497 | 0.16497 | 0.16497 | 0.0 | 81.84 Neigh | 0.0072932 | 0.0072932 | 0.0072932 | 0.0 | 3.62 Comm | 0.0068643 | 0.0068643 | 0.0068643 | 0.0 | 3.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.14 Other | | 0.02209 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113702 -390.50649 -390.50649 -5.1799044 -0.68491835 -8.1680339 -6.6867609 -390.50649 0 113800 -390.5065 -390.5065 0.032657904 0.26666663 0.03481648 -0.2035094 -390.5065 0 113900 -390.5065 -390.5065 0.61510619 0.6162447 0.58870267 0.6403712 -390.5065 0 114000 -390.5065 -390.5065 -0.033695669 -0.039506534 -0.034804592 -0.026775881 -390.5065 0 114028 -390.5065 -390.5065 0.015200284 0.037516485 0.010536908 -0.0024525401 -390.5065 0 Loop time of 0.234617 on 1 procs for 326 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506487937 -390.506495954 -390.506495954 Force two-norm initial, final = 0.0152115 7.38149e-05 Force max component initial, final = 0.00983564 4.51747e-05 Final line search alpha, max atom move = 1 4.51747e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19634 | 0.19634 | 0.19634 | 0.0 | 83.68 Neigh | 0.0042326 | 0.0042326 | 0.0042326 | 0.0 | 1.80 Comm | 0.0078866 | 0.0078866 | 0.0078866 | 0.0 | 3.36 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.13 Other | | 0.02578 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114028 -390.50874 -390.50874 -6.7827137 2.2575508 -11.900981 -10.704711 -390.50874 0 114100 -390.50875 -390.50875 -2.5372276 -3.5830489 -2.582334 -1.4462999 -390.50875 0 114200 -390.50875 -390.50875 -0.73030668 -2.1340097 1.1214252 -1.1783356 -390.50875 0 114300 -390.50875 -390.50875 -0.023035603 -0.012246234 -0.057861304 0.0010007298 -390.50875 0 114400 -390.50875 -390.50875 -0.01102568 -0.048675872 -0.037785851 0.053384684 -390.50875 0 114500 -390.50875 -390.50875 0.0024774922 0.0046129045 0.00017219284 0.0026473792 -390.50875 0 114600 -390.50875 -390.50875 0.00026609772 0.0003113317 0.0002936797 0.00019328177 -390.50875 0 114700 -390.50875 -390.50875 5.1579706e-05 6.5480723e-05 2.3761087e-05 6.5497309e-05 -390.50875 0 114800 -390.50875 -390.50875 -3.9653721e-07 -5.1139051e-07 -2.0771084e-07 -4.7051028e-07 -390.50875 0 114900 -390.50875 -390.50875 7.7935862e-09 9.9243027e-09 2.3269498e-08 -9.8130417e-09 -390.50875 0 115000 -390.50875 -390.50875 2.6005e-08 3.1787306e-08 1.2409606e-08 3.3818089e-08 -390.50875 0 115034 -390.50875 -390.50875 2.2341186e-09 4.6529647e-09 -7.4407845e-11 2.1237988e-09 -390.50875 0 Loop time of 0.703779 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508740174 -390.508751411 -390.508751411 Force two-norm initial, final = 0.0219505 7.74318e-12 Force max component initial, final = 0.0143304 5.60263e-12 Final line search alpha, max atom move = 1 5.60263e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59512 | 0.59512 | 0.59512 | 0.0 | 84.56 Neigh | 0.0055892 | 0.0055892 | 0.0055892 | 0.0 | 0.79 Comm | 0.023337 | 0.023337 | 0.023337 | 0.0 | 3.32 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.14 Other | | 0.07855 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115034 -390.51084 -390.51084 -8.8333103 3.7438839 -14.557322 -15.686492 -390.51084 0 115100 -390.51085 -390.51085 -3.5944391 -5.8211059 -1.0010663 -3.9611451 -390.51085 0 115200 -390.51085 -390.51085 -0.13343668 -0.17380367 -0.045907231 -0.18059912 -390.51085 0 115300 -390.51085 -390.51085 -0.022599998 -0.016915483 -0.027310543 -0.023573969 -390.51085 0 115400 -390.51085 -390.51085 -0.0024973416 0.0016791683 -0.003546733 -0.00562446 -390.51085 0 115500 -390.51085 -390.51085 -0.0014990086 0.00027638354 -0.0081704245 0.0033970152 -390.51085 0 115600 -390.51085 -390.51085 -2.8132817e-06 -3.8502754e-05 -0.00013797632 0.00016803923 -390.51085 0 115700 -390.51085 -390.51085 0.00036266885 0.00041141469 0.00036348167 0.00031311019 -390.51085 0 115762 -390.51085 -390.51085 2.9227498e-05 7.7614348e-05 1.9331607e-05 -9.2634601e-06 -390.51085 0 Loop time of 0.513435 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510838106 -390.510853528 -390.510853528 Force two-norm initial, final = 0.0288159 9.7921e-08 Force max component initial, final = 0.0188882 9.34528e-08 Final line search alpha, max atom move = 1 9.34528e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4294 | 0.4294 | 0.4294 | 0.0 | 83.63 Neigh | 0.0092006 | 0.0092006 | 0.0092006 | 0.0 | 1.79 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 3.37 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.14 Other | | 0.05665 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115762 -390.51278 -390.51278 1.3290809 4.968928 -7.0281968 6.0465114 -390.51278 0 115800 -390.51278 -390.51278 -1.6018931 -2.5916935 -1.2690922 -0.94489352 -390.51278 0 115900 -390.51278 -390.51278 -0.21336928 -0.31676865 -0.32432973 0.00099054667 -390.51278 0 116000 -390.51278 -390.51278 0.13754666 0.141812 0.25052865 0.020299341 -390.51278 0 116100 -390.51278 -390.51278 0.013969131 0.019462382 0.0066018361 0.015843175 -390.51278 0 116200 -390.51278 -390.51278 -0.0019070844 -0.0024604345 -0.0035957487 0.00033493012 -390.51278 0 116300 -390.51278 -390.51278 -0.00040549277 -0.0012051776 -0.00021939392 0.00020809326 -390.51278 0 116374 -390.51278 -390.51278 -0.00042902925 -0.001128296 -0.00062289256 0.00046410079 -390.51278 0 Loop time of 0.422725 on 1 procs for 612 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512778309 -390.512782042 -390.512782042 Force two-norm initial, final = 0.0137249 1.65595e-06 Force max component initial, final = 0.00846254 1.35857e-06 Final line search alpha, max atom move = 1 1.35857e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3576 | 0.3576 | 0.3576 | 0.0 | 84.59 Neigh | 0.0033672 | 0.0033672 | 0.0033672 | 0.0 | 0.80 Comm | 0.01399 | 0.01399 | 0.01399 | 0.0 | 3.31 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.14 Other | | 0.04706 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116374 -390.51451 -390.51451 -3.7428208 6.8669917 -12.626884 -5.4685699 -390.51451 0 116400 -390.51452 -390.51452 0.45701771 1.7780115 -0.15450989 -0.25244845 -390.51452 0 116500 -390.51452 -390.51452 -0.029019894 0.045767805 -0.25560969 0.1227822 -390.51452 0 116600 -390.51452 -390.51452 -0.014830842 -0.022598739 0.027949842 -0.049843631 -390.51452 0 116700 -390.51452 -390.51452 0.00041552876 0.0036906054 0.0039450315 -0.0063890506 -390.51452 0 116800 -390.51452 -390.51452 -0.0003635102 0.0035720812 -0.0018273073 -0.0028353046 -390.51452 0 116900 -390.51452 -390.51452 -0.00030803824 -0.00017271336 -0.00050344108 -0.00024796029 -390.51452 0 117000 -390.51452 -390.51452 -3.1638133e-05 0.00018027795 -0.00032890512 5.3712764e-05 -390.51452 0 117100 -390.51452 -390.51452 -0.00063186341 -0.00012582873 -0.0018304136 6.0652092e-05 -390.51452 0 117200 -390.51452 -390.51452 -8.6142319e-05 -0.00011716708 -8.7572133e-05 -5.3687742e-05 -390.51452 0 117300 -390.51452 -390.51452 -1.9168222e-06 1.1917157e-05 -9.1242052e-06 -8.5434185e-06 -390.51452 0 117400 -390.51452 -390.51452 -6.3212828e-08 2.9677494e-07 -3.0460123e-07 -1.8181219e-07 -390.51452 0 117500 -390.51452 -390.51452 1.8007298e-08 2.3396882e-08 1.2861747e-08 1.7763265e-08 -390.51452 0 117580 -390.51452 -390.51452 1.8237193e-08 2.1814161e-08 1.6033928e-08 1.686349e-08 -390.51452 0 Loop time of 0.837413 on 1 procs for 1206 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514513823 -390.514523747 -390.514523747 Force two-norm initial, final = 0.0206555 3.84796e-11 Force max component initial, final = 0.015204 2.62656e-11 Final line search alpha, max atom move = 1 2.62656e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70514 | 0.70514 | 0.70514 | 0.0 | 84.20 Neigh | 0.0097826 | 0.0097826 | 0.0097826 | 0.0 | 1.17 Comm | 0.027798 | 0.027798 | 0.027798 | 0.0 | 3.32 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.03 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.14 Other | | 0.09325 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117580 -390.51606 -390.51606 7.2057002 11.499524 -7.0835008 17.201078 -390.51606 0 117600 -390.51607 -390.51607 -5.7579214 -10.654966 -1.7859289 -4.8328687 -390.51607 0 117700 -390.51607 -390.51607 -0.82804554 -1.1644958 -0.69844454 -0.62119623 -390.51607 0 117800 -390.51607 -390.51607 -0.11549281 -0.12001701 -0.1580883 -0.068373115 -390.51607 0 117900 -390.51607 -390.51607 -0.0090121011 -0.0099368024 -0.011612387 -0.005487114 -390.51607 0 118000 -390.51607 -390.51607 0.002194219 0.00090359162 0.0041836795 0.0014953859 -390.51607 0 118033 -390.51607 -390.51607 -0.0021522383 -0.001233055 -0.0012057547 -0.0040179051 -390.51607 0 Loop time of 0.340286 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516063108 -390.516067111 -390.516067111 Force two-norm initial, final = 0.0266501 6.82994e-06 Force max component initial, final = 0.0207115 4.83779e-06 Final line search alpha, max atom move = 1 4.83779e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28481 | 0.28481 | 0.28481 | 0.0 | 83.70 Neigh | 0.0048411 | 0.0048411 | 0.0048411 | 0.0 | 1.42 Comm | 0.011492 | 0.011492 | 0.011492 | 0.0 | 3.38 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.14 Other | | 0.03856 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118033 -390.51738 -390.51738 -2.9937367 6.0360069 -11.593007 -3.4242097 -390.51738 0 118100 -390.51739 -390.51739 0.4931208 0.31734605 0.78105552 0.38096081 -390.51739 0 118200 -390.51739 -390.51739 0.073669133 0.081940433 0.058195402 0.080871563 -390.51739 0 118300 -390.51739 -390.51739 -0.00011536801 -0.0025327822 -2.6152199e-05 0.0022128304 -390.51739 0 118306 -390.51739 -390.51739 0.0042781387 0.0045632811 0.0040632568 0.0042078783 -390.51739 0 Loop time of 0.199043 on 1 procs for 273 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517379902 -390.517386298 -390.517386298 Force two-norm initial, final = 0.0186685 9.73134e-06 Force max component initial, final = 0.0139591 5.49451e-06 Final line search alpha, max atom move = 1 5.49451e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16511 | 0.16511 | 0.16511 | 0.0 | 82.95 Neigh | 0.0049417 | 0.0049417 | 0.0049417 | 0.0 | 2.48 Comm | 0.0067039 | 0.0067039 | 0.0067039 | 0.0 | 3.37 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.13 Other | | 0.02197 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118306 -390.51845 -390.51845 5.0867051 11.15978 -6.6917012 10.792036 -390.51845 0 118400 -390.51846 -390.51846 0.13552575 0.23140861 0.13927517 0.03589348 -390.51846 0 118500 -390.51846 -390.51846 -0.027784884 -0.067133367 -0.0068399768 -0.0093813097 -390.51846 0 118600 -390.51846 -390.51846 0.0040022831 -0.0018718108 -0.0049393043 0.018817964 -390.51846 0 118700 -390.51846 -390.51846 0.0030618381 0.009581054 -0.0088953399 0.0084998001 -390.51846 0 118800 -390.51846 -390.51846 0.00076623746 0.00043774488 0.00062438557 0.0012365819 -390.51846 0 118900 -390.51846 -390.51846 0.00017325662 7.0323245e-06 0.00040187668 0.00011086085 -390.51846 0 118927 -390.51846 -390.51846 -0.00015337106 -0.00021634307 -0.00015567584 -8.8094279e-05 -390.51846 0 Loop time of 0.462492 on 1 procs for 621 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518452426 -390.518455101 -390.518455101 Force two-norm initial, final = 0.0210537 5.07148e-07 Force max component initial, final = 0.0134373 2.60494e-07 Final line search alpha, max atom move = 1 2.60494e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39225 | 0.39225 | 0.39225 | 0.0 | 84.81 Neigh | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.20 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 3.29 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.14 Other | | 0.05331 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14451 ave 14451 max 14451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14451 Ave neighs/atom = 124.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118927 -390.51928 -390.51928 6.7548902 12.277909 -8.546185 16.532946 -390.51928 0 119000 -390.51928 -390.51928 0.77633514 0.83461077 0.7747123 0.71968234 -390.51928 0 119100 -390.51928 -390.51928 -0.023088106 -0.073438327 -0.0098390584 0.014013067 -390.51928 0 119200 -390.51928 -390.51928 -0.036306024 -0.05426327 -0.037410063 -0.017244739 -390.51928 0 119300 -390.51928 -390.51928 -0.00038434298 -0.0019328952 -0.00042666383 0.0012065301 -390.51928 0 119400 -390.51928 -390.51928 -0.00045254081 -0.0016463988 -0.0010040464 0.0012928228 -390.51928 0 119500 -390.51928 -390.51928 -0.00028420764 -0.0001886427 -0.00043180536 -0.00023217486 -390.51928 0 119600 -390.51928 -390.51928 -0.00021778586 -1.0492682e-05 -0.00015933457 -0.00048353032 -390.51928 0 119700 -390.51928 -390.51928 2.6669706e-07 -1.5646979e-06 2.8715964e-06 -5.0680734e-07 -390.51928 0 119726 -390.51928 -390.51928 1.0583356e-06 1.4990341e-06 1.1949641e-06 4.8100869e-07 -390.51928 0 Loop time of 0.579096 on 1 procs for 799 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519275948 -390.519279583 -390.519279583 Force two-norm initial, final = 0.027253 2.51373e-09 Force max component initial, final = 0.0199072 1.80497e-09 Final line search alpha, max atom move = 1 1.80497e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49047 | 0.49047 | 0.49047 | 0.0 | 84.70 Neigh | 0.0028911 | 0.0028911 | 0.0028911 | 0.0 | 0.50 Comm | 0.019055 | 0.019055 | 0.019055 | 0.0 | 3.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.15 Other | | 0.06566 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119726 -390.51983 -390.51983 2.3251662 9.7778358 -8.9598581 6.1575209 -390.51983 0 119800 -390.51983 -390.51983 0.061748992 0.9764256 -0.7599365 -0.031242124 -390.51983 0 119900 -390.51983 -390.51983 -1.0203371 -1.0227785 -1.0887622 -0.94947053 -390.51983 0 120000 -390.51983 -390.51983 0.081514585 0.062655347 -0.031206759 0.21309517 -390.51983 0 120100 -390.51983 -390.51983 -0.029088609 -0.044724007 -0.013960436 -0.028581385 -390.51983 0 120200 -390.51983 -390.51983 0.0012709326 -0.0028092354 0.0048433876 0.0017786455 -390.51983 0 120300 -390.51983 -390.51983 0.00010091203 0.00010340965 -5.8170899e-05 0.00025749734 -390.51983 0 120400 -390.51983 -390.51983 1.6645525e-05 0.00017607567 -4.9705182e-05 -7.6433916e-05 -390.51983 0 120500 -390.51983 -390.51983 4.603008e-06 5.2627279e-06 5.2107327e-06 3.3355635e-06 -390.51983 0 120508 -390.51983 -390.51983 7.3908808e-07 -2.6623213e-07 -2.3285512e-06 4.8120476e-06 -390.51983 0 Loop time of 0.571946 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519831181 -390.519833217 -390.519833217 Force two-norm initial, final = 0.0179676 1.04052e-08 Force max component initial, final = 0.0117735 5.7941e-09 Final line search alpha, max atom move = 1 5.7941e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48279 | 0.48279 | 0.48279 | 0.0 | 84.41 Neigh | 0.0042241 | 0.0042241 | 0.0042241 | 0.0 | 0.74 Comm | 0.019036 | 0.019036 | 0.019036 | 0.0 | 3.33 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.14 Other | | 0.06495 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120508 -390.52016 -390.52016 -1.971323 6.21466 -8.9061562 -3.222473 -390.52016 0 120600 -390.52016 -390.52016 -0.15575318 0.058192706 -0.18182775 -0.34362451 -390.52016 0 120700 -390.52016 -390.52016 -0.0024028781 -0.0086127148 -0.0011482779 0.0025523583 -390.52016 0 120800 -390.52016 -390.52016 -0.00094064618 -0.0034919036 0.001112948 -0.00044298294 -390.52016 0 120869 -390.52016 -390.52016 -0.00026843223 -0.00026270058 -0.00069571005 0.00015311394 -390.52016 0 Loop time of 0.227324 on 1 procs for 361 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520156005 -390.520156292 -390.520156292 Force two-norm initial, final = 0.0136811 9.62417e-07 Force max component initial, final = 0.010724 8.37716e-07 Final line search alpha, max atom move = 1 8.37716e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19488 | 0.19488 | 0.19488 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073862 | 0.0073862 | 0.0073862 | 0.0 | 3.25 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.13 Other | | 0.02471 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14435 ave 14435 max 14435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14435 Ave neighs/atom = 124.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120869 -390.52025 -390.52025 -2.8104396 6.3103033 -8.838816 -5.9028061 -390.52025 0 120900 -390.52025 -390.52025 -2.0948037 -1.9748282 -1.7251779 -2.5844049 -390.52025 0 121000 -390.52025 -390.52025 -0.082869564 0.21306737 0.10027575 -0.56195182 -390.52025 0 121100 -390.52025 -390.52025 -0.0045097642 -0.0069206592 -0.0096223462 0.0030137129 -390.52025 0 121200 -390.52025 -390.52025 -0.0031392209 -0.0028687303 -0.0023622991 -0.0041866333 -390.52025 0 121300 -390.52025 -390.52025 -0.0010092995 -0.0023416242 -0.00043399051 -0.0002522839 -390.52025 0 121400 -390.52025 -390.52025 -0.0017678451 -9.5125416e-05 -0.0022169538 -0.0029914561 -390.52025 0 121500 -390.52025 -390.52025 -0.00081428119 -0.00060608061 -0.0005654088 -0.0012713542 -390.52025 0 121600 -390.52025 -390.52025 -5.5035184e-06 1.6749736e-05 -2.783531e-05 -5.4249818e-06 -390.52025 0 121700 -390.52025 -390.52025 -6.5159623e-07 -3.6692068e-07 -8.9729501e-07 -6.9057301e-07 -390.52025 0 121800 -390.52025 -390.52025 9.5345633e-10 -1.6833278e-09 4.9971882e-09 -4.5349144e-10 -390.52025 0 121850 -390.52025 -390.52025 -1.7600851e-09 -1.1753318e-09 -2.2911535e-09 -1.8137698e-09 -390.52025 0 Loop time of 0.682664 on 1 procs for 981 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520248179 -390.520248792 -390.520248792 Force two-norm initial, final = 0.0149861 5.16882e-12 Force max component initial, final = 0.0106429 2.7588e-12 Final line search alpha, max atom move = 1 2.7588e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58057 | 0.58057 | 0.58057 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 3.31 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.15 Other | | 0.07828 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14436 Ave neighs/atom = 124.448 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:27 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 0 0) to (4.95985 2.86357 135.609) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61313 5.72714 7.01428 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -389.76592 -389.76592 3925.2334 518.0694 518.0694 10739.561 -389.76592 0 100 -390.52226 -390.52226 -191.34273 -117.00099 -117.00099 -340.0262 -390.52226 0 200 -390.53004 -390.53004 -104.96442 -63.88874 -63.88874 -187.11577 -390.53004 0 300 -390.53668 -390.53668 -247.39702 -123.99881 -123.99881 -494.19344 -390.53668 0 400 -390.53855 -390.53855 5.9560336 -11.236388 0.13785733 28.966631 -390.53855 0 500 -390.5395 -390.5395 -39.098494 -41.270672 -18.706366 -57.318445 -390.5395 0 600 -390.53963 -390.53963 -12.225537 0.58487317 -11.081224 -26.180259 -390.53963 0 700 -390.53966 -390.53966 -5.4713202 -12.068981 1.1555814 -5.5005609 -390.53966 0 800 -390.53968 -390.53968 1.1402371 1.1276868 1.1811702 1.1118542 -390.53968 0 900 -390.53968 -390.53968 -0.88271444 -0.7197265 -0.6344495 -1.2939673 -390.53968 0 1000 -390.53968 -390.53968 -0.090831764 -0.18540446 -0.0056083893 -0.081482447 -390.53968 0 1100 -390.53968 -390.53968 -0.83484654 -0.60449825 -0.91595839 -0.98408297 -390.53968 0 1200 -390.53968 -390.53968 0.002821784 0.0071720732 -0.013482945 0.014776224 -390.53968 0 1300 -390.53968 -390.53968 0.013064385 0.020767384 0.010198834 0.008226935 -390.53968 0 1346 -390.53968 -390.53968 0.015274946 0.014887015 0.022537877 0.0083999454 -390.53968 0 Loop time of 1.26699 on 1 procs for 1346 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.765920244 -390.539680656 -390.539680656 Force two-norm initial, final = 14.0594 3.55889e-05 Force max component initial, final = 12.9105 2.71764e-05 Final line search alpha, max atom move = 1 2.71764e-05 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76645 | 0.76645 | 0.76645 | 0.0 | 60.49 Neigh | 0.33323 | 0.33323 | 0.33323 | 0.0 | 26.30 Comm | 0.056731 | 0.056731 | 0.056731 | 0.0 | 4.48 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1103 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 868 Dangerous builds = 688 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 -390.50717 -390.50717 -817.26224 -657.30716 -659.76598 -1134.7136 -390.50717 0 1400 -390.64689 -390.64689 -53.255327 -78.982939 -25.719063 -55.063978 -390.64689 0 1500 -390.66169 -390.66169 -10.683313 -43.235324 -53.489362 64.674748 -390.66169 0 1600 -390.66379 -390.66379 -77.660159 -31.459353 -27.425984 -174.09514 -390.66379 0 1700 -390.66437 -390.66437 -4.0283491 4.6625957 4.8488705 -21.596513 -390.66437 0 1800 -390.66556 -390.66556 -11.736848 -1.5319622 -1.7605909 -31.91799 -390.66556 0 1900 -390.66609 -390.66609 -43.370074 -25.31718 -28.149959 -76.643084 -390.66609 0 2000 -390.66713 -390.66713 33.068755 25.060682 36.196289 37.949294 -390.66713 0 2100 -390.66715 -390.66715 2.2214174 5.5403847 -2.0416687 3.1655361 -390.66715 0 2200 -390.66717 -390.66717 -0.057058851 0.84687654 0.52746176 -1.5455148 -390.66717 0 2300 -390.66717 -390.66717 -0.3528725 -0.56926908 -0.12341552 -0.36593291 -390.66717 0 2400 -390.66717 -390.66717 1.198918 1.1126184 1.2986884 1.1854474 -390.66717 0 2500 -390.66717 -390.66717 -0.24097308 -0.64940613 -0.15889671 0.085383603 -390.66717 0 2600 -390.66717 -390.66717 0.37205939 0.32121511 0.55980199 0.23516106 -390.66717 0 2700 -390.66717 -390.66717 1.2094113 0.99693958 1.5998011 1.031493 -390.66717 0 2800 -390.66717 -390.66717 -0.54463593 -0.010026774 -1.0334467 -0.59043427 -390.66717 0 2900 -390.66717 -390.66717 0.0039686481 0.0078611999 0.0062902197 -0.0022454754 -390.66717 0 3000 -390.66717 -390.66717 -0.077224175 -0.19373511 0.0213535 -0.059290912 -390.66717 0 3100 -390.66717 -390.66717 -0.010337604 -0.063853353 0.043529578 -0.010689038 -390.66717 0 3200 -390.66717 -390.66717 0.0021517371 0.0025492924 -0.00039853846 0.0043044573 -390.66717 0 3225 -390.66717 -390.66717 -0.0027789531 0.0011343858 -0.0095568392 8.5593977e-05 -390.66717 0 Loop time of 1.74421 on 1 procs for 1879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507165946 -390.667174507 -390.667174507 Force two-norm initial, final = 1.89966 1.34575e-05 Force max component initial, final = 1.36763 1.1494e-05 Final line search alpha, max atom move = 1 1.1494e-05 Iterations, force evaluations = 1879 3758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 65.52 Neigh | 0.36905 | 0.36905 | 0.36905 | 0.0 | 21.16 Comm | 0.072957 | 0.072957 | 0.072957 | 0.0 | 4.18 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1589 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 946 Dangerous builds = 806 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3225 -390.46103 -390.46103 849.33354 211.72069 505.02433 1831.2556 -390.46103 0 3300 -390.49801 -390.49801 95.853609 117.2819 206.71602 -36.437094 -390.49801 0 3400 -390.5003 -390.5003 -20.986627 1.5584638 -64.669607 0.15126286 -390.5003 0 3500 -390.50081 -390.50081 -5.3896996 2.1489164 -15.303534 -3.0144815 -390.50081 0 3600 -390.50084 -390.50084 -2.3344182 -2.9861994 -1.4166757 -2.6003796 -390.50084 0 3700 -390.50085 -390.50085 -0.98905926 -1.8185919 -1.6826756 0.53408974 -390.50085 0 3800 -390.50085 -390.50085 0.15901001 -0.77175909 0.17375732 1.0750318 -390.50085 0 3900 -390.50085 -390.50085 -0.011352033 0.017140513 -0.048418272 -0.0027783396 -390.50085 0 3924 -390.50085 -390.50085 -0.011014627 -0.003577663 0.0070894757 -0.036555695 -390.50085 0 Loop time of 0.563965 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461034644 -390.500853099 -390.500853099 Force two-norm initial, final = 2.35789 5.25807e-05 Force max component initial, final = 2.20254 4.3924e-05 Final line search alpha, max atom move = 1 4.3924e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3842 | 0.3842 | 0.3842 | 0.0 | 68.12 Neigh | 0.10758 | 0.10758 | 0.10758 | 0.0 | 19.08 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 4.03 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.11 Other | | 0.04868 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 310 Dangerous builds = 207 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3924 -390.5008 -390.5008 -7.6106285 -19.940262 -3.0185428 0.12691895 -390.5008 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3924 -390.5008 -390.5008 -7.6106285 -19.940262 -3.0185428 0.12691895 -390.5008 0 4000 -390.5008 -390.5008 -0.11346789 -0.40101355 -0.011533868 0.072143734 -390.5008 0 4048 -390.5008 -390.5008 -0.0059601293 0.017576882 -0.0032286714 -0.032228598 -390.5008 0 Loop time of 0.0912199 on 1 procs for 124 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.5008005 -390.500802508 -390.500802508 Force two-norm initial, final = 0.0247265 5.64271e-05 Force max component initial, final = 0.0240172 3.88171e-05 Final line search alpha, max atom move = 1 3.88171e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075316 | 0.075316 | 0.075316 | 0.0 | 82.57 Neigh | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 3.02 Comm | 0.0030422 | 0.0030422 | 0.0030422 | 0.0 | 3.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.15 Other | | 0.009955 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4048 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4048 -390.50079 -390.50079 -9.2945931 -22.621696 -3.0017784 -2.2603054 -390.50079 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4048 -390.50079 -390.50079 -9.2945931 -22.621696 -3.0017784 -2.2603054 -390.50079 0 4100 -390.50079 -390.50079 -0.099293506 -0.22326411 -0.091463037 0.016846629 -390.50079 0 4200 -390.50079 -390.50079 0.37653024 0.30210619 0.48663139 0.34085314 -390.50079 0 4300 -390.50079 -390.50079 -0.0015849011 -0.024736008 0.02986619 -0.0098848857 -390.50079 0 4400 -390.50079 -390.50079 0.0022309786 -0.0065766996 -0.016815484 0.030085119 -390.50079 0 4500 -390.50079 -390.50079 0.0033244196 0.0031576876 0.0004157401 0.0063998311 -390.50079 0 4504 -390.50079 -390.50079 0.0015535047 0.0057369903 0.0024348809 -0.0035113571 -390.50079 0 Loop time of 0.318235 on 1 procs for 456 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500787067 -390.500791194 -390.500791194 Force two-norm initial, final = 0.0281512 1.10677e-05 Force max component initial, final = 0.0272466 6.91002e-06 Final line search alpha, max atom move = 1 6.91002e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26953 | 0.26953 | 0.26953 | 0.0 | 84.70 Neigh | 0.0027356 | 0.0027356 | 0.0027356 | 0.0 | 0.86 Comm | 0.01035 | 0.01035 | 0.01035 | 0.0 | 3.25 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.14 Other | | 0.03508 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4504 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4504 -390.50082 -390.50082 -5.0608407 -18.030349 -2.0230801 4.8709075 -390.50082 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4504 -390.50082 -390.50082 -5.0608407 -18.030349 -2.0230801 4.8709075 -390.50082 0 4600 -390.50082 -390.50082 0.0079839384 0.0070491199 -0.0037932229 0.020695918 -390.50082 0 4700 -390.50082 -390.50082 0.0031399526 -0.0028271182 0.0065643693 0.0056826065 -390.50082 0 4800 -390.50082 -390.50082 0.0038795094 0.00420352 0.010569704 -0.0031346957 -390.50082 0 4900 -390.50082 -390.50082 0.0007821159 0.0054539225 -0.0037334825 0.00062590772 -390.50082 0 5000 -390.50082 -390.50082 4.7504774e-05 -0.00012213923 0.0003320368 -6.7383242e-05 -390.50082 0 5100 -390.50082 -390.50082 2.9539587e-06 -1.3371288e-05 1.1620191e-05 1.0612972e-05 -390.50082 0 5200 -390.50082 -390.50082 3.3590994e-07 8.8679719e-07 -1.1343538e-06 1.2552864e-06 -390.50082 0 5300 -390.50082 -390.50082 2.9387656e-08 1.1695518e-07 -3.1998518e-08 3.2063009e-09 -390.50082 0 5329 -390.50082 -390.50082 4.7157735e-09 3.3639206e-09 7.9094578e-09 2.8739421e-09 -390.50082 0 Loop time of 0.583233 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500823267 -390.500824624 -390.500824624 Force two-norm initial, final = 0.0229045 1.32159e-11 Force max component initial, final = 0.0217162 9.52622e-12 Final line search alpha, max atom move = 1 9.52622e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49628 | 0.49628 | 0.49628 | 0.0 | 85.09 Neigh | 0.002604 | 0.002604 | 0.002604 | 0.0 | 0.45 Comm | 0.018905 | 0.018905 | 0.018905 | 0.0 | 3.24 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.14 Other | | 0.06449 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5329 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5329 -390.5008 -390.5008 4.3480125 10.89211 2.006266 0.14566152 -390.5008 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5329 -390.5008 -390.5008 4.3480125 10.89211 2.006266 0.14566152 -390.5008 0 5400 -390.5008 -390.5008 0.48610867 0.67483272 0.5884591 0.1950342 -390.5008 0 5500 -390.5008 -390.5008 -0.022408381 0.0029852278 -0.052392375 -0.017817996 -390.5008 0 5600 -390.5008 -390.5008 -0.055386573 -0.071860694 -0.042038597 -0.052260427 -390.5008 0 5700 -390.5008 -390.5008 -0.021830874 -0.0047651433 -0.01957323 -0.04115425 -390.5008 0 5800 -390.5008 -390.5008 0.00016802932 -0.00026293099 0.0013466828 -0.00057966382 -390.5008 0 5900 -390.5008 -390.5008 -2.0780796e-06 -9.6216898e-05 7.0754367e-05 1.9228293e-05 -390.5008 0 6000 -390.5008 -390.5008 -5.1438632e-06 -1.4470271e-06 8.2270101e-06 -2.2211573e-05 -390.5008 0 6100 -390.5008 -390.5008 -4.6011905e-07 -9.4715725e-08 -9.1544225e-07 -3.7019917e-07 -390.5008 0 6150 -390.5008 -390.5008 1.1429562e-08 -1.009865e-08 1.4128941e-08 3.0258395e-08 -390.5008 0 Loop time of 0.580798 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500800942 -390.500801758 -390.500801758 Force two-norm initial, final = 0.0135931 4.88706e-11 Force max component initial, final = 0.0131186 3.64441e-11 Final line search alpha, max atom move = 1 3.64441e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49542 | 0.49542 | 0.49542 | 0.0 | 85.30 Neigh | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.21 Comm | 0.018859 | 0.018859 | 0.018859 | 0.0 | 3.25 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.13 Other | | 0.06438 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6150 -390.50079 -390.50079 0.021512229 6.2669763 0.07084228 -6.2732818 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6150 -390.50079 -390.50079 0.021512229 6.2669763 0.07084228 -6.2732818 -390.50079 0 6200 -390.50079 -390.50079 0.021531068 -0.02915772 0.047195997 0.046554926 -390.50079 0 6300 -390.50079 -390.50079 -0.0051043326 -0.0087434738 0.0012546849 -0.0078242088 -390.50079 0 6400 -390.50079 -390.50079 0.00077621972 0.00061113393 -0.0043384475 0.0060559728 -390.50079 0 6500 -390.50079 -390.50079 0.00044290359 -0.0010957999 0.00090635463 0.0015181561 -390.50079 0 6600 -390.50079 -390.50079 0.00065125773 0.0012263248 0.0020919966 -0.0013645482 -390.50079 0 6697 -390.50079 -390.50079 -0.00095537618 -0.002790411 -0.0014486226 0.0013729052 -390.50079 0 Loop time of 0.402675 on 1 procs for 547 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500790916 -390.500791194 -390.500791194 Force two-norm initial, final = 0.0107158 4.49015e-06 Force max component initial, final = 0.0075557 3.3608e-06 Final line search alpha, max atom move = 1 3.3608e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34273 | 0.34273 | 0.34273 | 0.0 | 85.11 Neigh | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.22 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 3.24 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.14 Other | | 0.04531 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6697 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6697 -390.50079 -390.50079 6.2563914 12.083686 1.7824944 4.9029933 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6697 -390.50079 -390.50079 6.2563914 12.083686 1.7824944 4.9029933 -390.50079 0 6700 -390.50079 -390.50079 3.5638729 3.4685169 3.7929779 3.4301239 -390.50079 0 6800 -390.50079 -390.50079 0.045213243 0.0066049923 0.087105206 0.04192953 -390.50079 0 6900 -390.50079 -390.50079 8.9721208e-05 -0.00084984704 0.0052632807 -0.0041442701 -390.50079 0 7000 -390.50079 -390.50079 0.00034732021 -0.0020034316 0.0038060902 -0.00076069791 -390.50079 0 7100 -390.50079 -390.50079 0.0038409753 0.0038756941 0.0050268298 0.002620402 -390.50079 0 7200 -390.50079 -390.50079 0.00036775534 0.00073755509 0.00027261499 9.3095935e-05 -390.50079 0 7300 -390.50079 -390.50079 0.00057346895 0.0015541283 0.0013021996 -0.001135921 -390.50079 0 7400 -390.50079 -390.50079 2.1004397e-06 0.003873416 -0.00062042224 -0.0032466925 -390.50079 0 7418 -390.50079 -390.50079 0.0011759587 0.0010151351 0.0014011284 0.0011116126 -390.50079 0 Loop time of 0.535093 on 1 procs for 721 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786827 -390.500788389 -390.500788389 Force two-norm initial, final = 0.0163379 2.67587e-06 Force max component initial, final = 0.0145539 1.68758e-06 Final line search alpha, max atom move = 1 1.68758e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45651 | 0.45651 | 0.45651 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 3.20 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.15 Other | | 0.06049 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7418 -390.5008 -390.5008 5.9702087 12.207656 2.4268532 3.2761172 -390.5008 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7418 -390.5008 -390.5008 5.9702087 12.207656 2.4268532 3.2761172 -390.5008 0 7500 -390.5008 -390.5008 0.029775719 0.0033374318 0.020662445 0.065327279 -390.5008 0 7600 -390.5008 -390.5008 0.007949062 0.010422195 0.0097531046 0.0036718867 -390.5008 0 7700 -390.5008 -390.5008 0.0094229875 0.0032197663 0.016770364 0.0082788318 -390.5008 0 7800 -390.5008 -390.5008 -0.0039051373 -0.0050991333 0.0045263598 -0.011142638 -390.5008 0 7900 -390.5008 -390.5008 -0.0027134693 -0.001618241 -0.0042091755 -0.0023129913 -390.5008 0 7996 -390.5008 -390.5008 -4.2688649e-05 0.00021871271 -0.00068365613 0.00033687747 -390.5008 0 Loop time of 0.391273 on 1 procs for 578 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500801468 -390.500802511 -390.500802511 Force two-norm initial, final = 0.0158646 1.01135e-06 Force max component initial, final = 0.0147033 8.23431e-07 Final line search alpha, max atom move = 1 8.23431e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33475 | 0.33475 | 0.33475 | 0.0 | 85.56 Neigh | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.16 Comm | 0.012591 | 0.012591 | 0.012591 | 0.0 | 3.22 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.15 Other | | 0.04265 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7996 -390.50079 -390.50079 -2.1600093 -5.5195082 -0.52969387 -0.43082592 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7996 -390.50079 -390.50079 -2.1600093 -5.5195082 -0.52969387 -0.43082592 -390.50079 0 8000 -390.50079 -390.50079 1.0977665 4.2852042 1.0842973 -2.076202 -390.50079 0 8100 -390.50079 -390.50079 0.0076739688 0.02988416 0.012785083 -0.019647337 -390.50079 0 8200 -390.50079 -390.50079 -0.00074757014 0.0015270616 -0.0027676768 -0.0010020952 -390.50079 0 8300 -390.50079 -390.50079 -4.7833912e-05 -5.7877849e-05 6.2556659e-05 -0.00014818055 -390.50079 0 8400 -390.50079 -390.50079 -3.6669031e-05 -7.6388959e-05 -2.9616502e-05 -4.0016315e-06 -390.50079 0 8500 -390.50079 -390.50079 -6.1817895e-07 -2.5726781e-06 4.8933177e-06 -4.1751764e-06 -390.50079 0 8600 -390.50079 -390.50079 4.9211716e-10 1.5731301e-08 9.415931e-11 -1.4349109e-08 -390.50079 0 8628 -390.50079 -390.50079 5.7250671e-08 4.8337778e-08 6.2789696e-08 6.0624538e-08 -390.50079 0 Loop time of 0.428377 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500792856 -390.500793064 -390.500793064 Force two-norm initial, final = 0.00682254 1.2106e-10 Force max component initial, final = 0.00664795 7.56262e-11 Final line search alpha, max atom move = 1 7.56262e-11 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36747 | 0.36747 | 0.36747 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 3.20 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.13 Other | | 0.04649 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8628 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8628 -390.50079 -390.50079 -2.5046766 -5.4156332 -1.4588075 -0.63958918 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8628 -390.50079 -390.50079 -2.5046766 -5.4156332 -1.4588075 -0.63958918 -390.50079 0 8700 -390.50079 -390.50079 -0.11010233 0.028736801 -0.24871527 -0.11032853 -390.50079 0 8800 -390.50079 -390.50079 0.0030315045 -0.0015675284 0.0059510148 0.0047110271 -390.50079 0 8819 -390.50079 -390.50079 -0.0075423353 -0.006540369 -0.0097183729 -0.0063682642 -390.50079 0 Loop time of 0.13364 on 1 procs for 191 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500788191 -390.500788389 -390.500788389 Force two-norm initial, final = 0.00692957 1.93809e-05 Force max component initial, final = 0.00652281 1.17051e-05 Final line search alpha, max atom move = 1 1.17051e-05 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11424 | 0.11424 | 0.11424 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043774 | 0.0043774 | 0.0043774 | 0.0 | 3.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.03 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.15 Other | | 0.01478 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8819 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8819 -390.50079 -390.50079 -2.0263711 -4.9960651 -0.6865432 -0.39650518 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8819 -390.50079 -390.50079 -2.0263711 -4.9960651 -0.6865432 -0.39650518 -390.50079 0 8900 -390.50079 -390.50079 -0.0074974109 -0.010881265 0.00095162163 -0.01256259 -390.50079 0 9000 -390.50079 -390.50079 0.032254462 0.0052742549 0.026414217 0.065074913 -390.50079 0 Loop time of 0.113199 on 1 procs for 181 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786734 -390.50078693 -390.50078693 Force two-norm initial, final = 0.00622203 8.74318e-05 Force max component initial, final = 0.00601744 7.83782e-05 Final line search alpha, max atom move = 1 7.83782e-05 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097449 | 0.097449 | 0.097449 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035744 | 0.0035744 | 0.0035744 | 0.0 | 3.16 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.13 Other | | 0.01201 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9000 -390.50079 -390.50079 -3.3687422 -6.7896539 -0.74962806 -2.5669446 -390.50079 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9000 -390.50079 -390.50079 -3.3687422 -6.7896539 -0.74962806 -2.5669446 -390.50079 0 9100 -390.50079 -390.50079 0.0073723176 0.012442013 -0.014577965 0.024252905 -390.50079 0 9200 -390.50079 -390.50079 0.0040488352 -0.00052433461 0.0019504176 0.010720423 -390.50079 0 9300 -390.50079 -390.50079 0.0063592648 0.007776231 0.0033845643 0.007916999 -390.50079 0 9385 -390.50079 -390.50079 0.0020086713 0.0070520533 -0.0035890539 0.0025630146 -390.50079 0 Loop time of 0.262738 on 1 procs for 385 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50079066 -390.500791193 -390.500791193 Force two-norm initial, final = 0.00903752 1.07252e-05 Force max component initial, final = 0.00817767 8.49375e-06 Final line search alpha, max atom move = 1 8.49375e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22484 | 0.22484 | 0.22484 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084579 | 0.0084579 | 0.0084579 | 0.0 | 3.22 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.13 Other | | 0.02904 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9385 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9385 -390.50079 -390.50079 0.64169863 1.8280872 0.4952872 -0.39827854 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9385 -390.50079 -390.50079 0.64169863 1.8280872 0.4952872 -0.39827854 -390.50079 0 9399 -390.50079 -390.50079 -0.0056645332 -0.0039918481 -0.0092319307 -0.0037698209 -390.50079 0 Loop time of 0.0126729 on 1 procs for 14 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50078827 -390.500788291 -390.500788291 Force two-norm initial, final = 0.00237812 4.18915e-05 Force max component initial, final = 0.00220179 1.23036e-05 Final line search alpha, max atom move = 1 1.23036e-05 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010819 | 0.010819 | 0.010819 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.12 Other | | 0.001425 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9399 -390.50079 -390.50079 2.4350851 4.2579476 0.46534445 2.5819633 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9399 -390.50079 -390.50079 2.4350851 4.2579476 0.46534445 2.5819633 -390.50079 0 9400 -390.50079 -390.50079 -0.91604965 0.39051714 -2.4533758 -0.68529029 -390.50079 0 9481 -390.50079 -390.50079 -0.089301106 -0.044346523 -0.10583325 -0.11772355 -390.50079 0 Loop time of 0.0578899 on 1 procs for 82 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786607 -390.500786926 -390.500786926 Force two-norm initial, final = 0.0062061 0.000201668 Force max component initial, final = 0.00512838 0.000141789 Final line search alpha, max atom move = 1 0.000141789 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049365 | 0.049365 | 0.049365 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 3.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.14 Other | | 0.006541 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9481 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9481 -390.50079 -390.50079 1.5632831 3.2856832 0.2180892 1.1860769 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9481 -390.50079 -390.50079 1.5632831 3.2856832 0.2180892 1.1860769 -390.50079 0 9500 -390.50079 -390.50079 -0.19649826 -0.058349888 -0.44093793 -0.090206948 -390.50079 0 9600 -390.50079 -390.50079 -0.0081875193 -0.008616164 -0.009850275 -0.0060961189 -390.50079 0 9700 -390.50079 -390.50079 0.0019834512 -0.0031241991 0.0079147244 0.0011598282 -390.50079 0 9800 -390.50079 -390.50079 0.0038594923 0.0015731417 0.0083737545 0.0016315808 -390.50079 0 9900 -390.50079 -390.50079 0.00072142241 0.00078194438 0.002942136 -0.0015598131 -390.50079 0 9904 -390.50079 -390.50079 0.0026851823 0.0020109235 0.0045183544 0.001526269 -390.50079 0 Loop time of 0.309467 on 1 procs for 423 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500787171 -390.50078731 -390.50078731 Force two-norm initial, final = 0.00433553 6.38888e-06 Force max component initial, final = 0.00395738 5.44208e-06 Final line search alpha, max atom move = 1 5.44208e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26422 | 0.26422 | 0.26422 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099626 | 0.0099626 | 0.0099626 | 0.0 | 3.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.14 Other | | 0.03475 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9904 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9904 -390.50079 -390.50079 -0.61991799 -1.4281465 -0.13662879 -0.29497867 -390.50079 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9904 -390.50079 -390.50079 -0.61991799 -1.4281465 -0.13662879 -0.29497867 -390.50079 0 10000 -390.50079 -390.50079 0.0072482308 -0.020311184 0.036791839 0.005264038 -390.50079 0 10100 -390.50079 -390.50079 0.00011321372 4.5034659e-05 0.00023287165 6.1734833e-05 -390.50079 0 10200 -390.50079 -390.50079 3.5339465e-07 5.7418398e-08 -3.9957695e-07 1.4023425e-06 -390.50079 0 10241 -390.50079 -390.50079 -7.8348522e-06 -9.2002997e-06 -5.9704727e-06 -8.3337842e-06 -390.50079 0 Loop time of 0.23554 on 1 procs for 337 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786966 -390.500786984 -390.500786984 Force two-norm initial, final = 0.00180528 1.66062e-08 Force max component initial, final = 0.00172011 1.10812e-08 Final line search alpha, max atom move = 1 1.10812e-08 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20138 | 0.20138 | 0.20138 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076659 | 0.0076659 | 0.0076659 | 0.0 | 3.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.14 Other | | 0.0261 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10241 -390.50079 -390.50079 -0.82778206 -1.6968315 -0.15705416 -0.62946055 -390.50079 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10241 -390.50079 -390.50079 -0.82778206 -1.6968315 -0.15705416 -0.62946055 -390.50079 0 10300 -390.50079 -390.50079 -0.085963736 -0.075724574 0.028413224 -0.21057986 -390.50079 0 10400 -390.50079 -390.50079 -0.0062492936 -0.0093940973 -0.0016447799 -0.0077090036 -390.50079 0 10498 -390.50079 -390.50079 -0.0027370742 -0.0052012082 -0.0023455883 -0.0006644262 -390.50079 0 Loop time of 0.17656 on 1 procs for 257 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786894 -390.500786931 -390.500786931 Force two-norm initial, final = 0.00224463 7.5275e-06 Force max component initial, final = 0.00204372 6.26451e-06 Final line search alpha, max atom move = 1 6.26451e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15099 | 0.15099 | 0.15099 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005666 | 0.005666 | 0.005666 | 0.0 | 3.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.13 Other | | 0.01964 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10498 -390.50079 -390.50079 -1.0679493 -1.9920047 -0.20360119 -1.0082421 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10498 -390.50079 -390.50079 -1.0679493 -1.9920047 -0.20360119 -1.0082421 -390.50079 0 10500 -390.50079 -390.50079 0.75610642 0.93425735 0.61963069 0.71443121 -390.50079 0 10600 -390.50079 -390.50079 -0.0024556076 0.017464332 0.013008499 -0.037839654 -390.50079 0 10700 -390.50079 -390.50079 0.015527518 0.015780614 0.0056735792 0.02512836 -390.50079 0 10800 -390.50079 -390.50079 -0.01034952 -0.015989155 -0.010429133 -0.0046302721 -390.50079 0 10836 -390.50079 -390.50079 0.0039036264 -0.00020219855 0.0041036561 0.0078094217 -390.50079 0 Loop time of 0.244008 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500787245 -390.500787312 -390.500787312 Force two-norm initial, final = 0.00277431 1.28724e-05 Force max component initial, final = 0.00239923 9.4059e-06 Final line search alpha, max atom move = 1 9.4059e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20839 | 0.20839 | 0.20839 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079284 | 0.0079284 | 0.0079284 | 0.0 | 3.25 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.14 Other | | 0.02728 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10836 -390.50079 -390.50079 0.61497659 1.0831424 0.11364643 0.64814093 -390.50079 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10836 -390.50079 -390.50079 0.61497659 1.0831424 0.11364643 0.64814093 -390.50079 0 10886 -390.50079 -390.50079 0.0059553753 0.0048701033 0.0081566736 0.0048393491 -390.50079 0 Loop time of 0.032675 on 1 procs for 50 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500787035 -390.500787055 -390.500787055 Force two-norm initial, final = 0.00157017 2.34607e-05 Force max component initial, final = 0.00130457 9.82415e-06 Final line search alpha, max atom move = 1 9.82415e-06 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02806 | 0.02806 | 0.02806 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.12 Other | | 0.003543 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10886 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10886 -390.50079 -390.50079 0.54808051 1.0034696 0.11098866 0.52978321 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10886 -390.50079 -390.50079 0.54808051 1.0034696 0.11098866 0.52978321 -390.50079 0 10900 -390.50079 -390.50079 0.57992295 0.75371597 0.39185415 0.59419875 -390.50079 0 10954 -390.50079 -390.50079 -0.012312614 7.7360478e-06 -0.013013873 -0.023931706 -390.50079 0 Loop time of 0.039665 on 1 procs for 68 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786914 -390.50078693 -390.50078693 Force two-norm initial, final = 0.00140884 3.45221e-05 Force max component initial, final = 0.00120861 2.88241e-05 Final line search alpha, max atom move = 1 2.88241e-05 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034202 | 0.034202 | 0.034202 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 3.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.12 Other | | 0.004139 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10954 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10954 -390.50079 -390.50079 0.46844363 0.92295043 0.08359981 0.39878064 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10954 -390.50079 -390.50079 0.46844363 0.92295043 0.08359981 0.39878064 -390.50079 0 11000 -390.50079 -390.50079 0.044506897 0.10894496 0.027670864 -0.0030951334 -390.50079 0 11100 -390.50079 -390.50079 0.0018815105 0.0019290551 0.0017631649 0.0019523116 -390.50079 0 11200 -390.50079 -390.50079 0.0018897084 0.0015102587 0.0022247516 0.001934115 -390.50079 0 11278 -390.50079 -390.50079 0.00042769738 9.9438423e-05 0.00021766813 0.00096598558 -390.50079 0 Loop time of 0.214639 on 1 procs for 324 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786901 -390.500786914 -390.500786914 Force two-norm initial, final = 0.00124947 1.40895e-06 Force max component initial, final = 0.00111163 1.16346e-06 Final line search alpha, max atom move = 1 1.16346e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18415 | 0.18415 | 0.18415 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069134 | 0.0069134 | 0.0069134 | 0.0 | 3.22 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.14 Other | | 0.02322 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11278 -390.50079 -390.50079 0.40979594 0.84050887 0.074253203 0.31462575 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11278 -390.50079 -390.50079 0.40979594 0.84050887 0.074253203 0.31462575 -390.50079 0 11300 -390.50079 -390.50079 0.043907157 0.12224509 0.03158258 -0.022106199 -390.50079 0 11354 -390.50079 -390.50079 0.017068271 0.035195867 0.0095876018 0.0064213443 -390.50079 0 Loop time of 0.0586751 on 1 procs for 76 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786976 -390.500786984 -390.500786984 Force two-norm initial, final = 0.00111292 4.57835e-05 Force max component initial, final = 0.00101234 4.2391e-05 Final line search alpha, max atom move = 1 4.2391e-05 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049994 | 0.049994 | 0.049994 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 3.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.13 Other | | 0.006704 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11354 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11354 -390.50079 -390.50079 -0.16990138 -0.36611752 -0.0196972 -0.12388944 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11354 -390.50079 -390.50079 -0.16990138 -0.36611752 -0.0196972 -0.12388944 -390.50079 0 11400 -390.50079 -390.50079 0.00098104303 0.0072200077 -0.010331901 0.0060550223 -390.50079 0 11500 -390.50079 -390.50079 -0.00049826345 -0.001407876 -0.00099442224 0.00090750789 -390.50079 0 11572 -390.50079 -390.50079 -0.00057274195 -0.00041803704 -0.00057907526 -0.00072111353 -390.50079 0 Loop time of 0.149385 on 1 procs for 218 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786938 -390.50078694 -390.50078694 Force two-norm initial, final = 0.000479979 1.22648e-06 Force max component initial, final = 0.000440964 8.68533e-07 Final line search alpha, max atom move = 1 8.68533e-07 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12794 | 0.12794 | 0.12794 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048223 | 0.0048223 | 0.0048223 | 0.0 | 3.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.15 Other | | 0.01637 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11572 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11572 -390.50079 -390.50079 -0.20801865 -0.42361666 -0.040930426 -0.15950885 -390.50079 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11572 -390.50079 -390.50079 -0.20801865 -0.42361666 -0.040930426 -0.15950885 -390.50079 0 11600 -390.50079 -390.50079 -0.041417818 -0.014047739 -0.068715089 -0.041490626 -390.50079 0 11700 -390.50079 -390.50079 -0.0019135948 -0.0010716417 -0.0040621129 -0.00060702988 -390.50079 0 11800 -390.50079 -390.50079 -0.00041163653 -0.00043667778 -0.00036392728 -0.00043430452 -390.50079 0 11900 -390.50079 -390.50079 -4.4065757e-06 6.1887986e-06 -6.4121469e-05 4.4712944e-05 -390.50079 0 12000 -390.50079 -390.50079 -3.4932463e-07 -3.7345284e-07 -4.2201736e-07 -2.5250369e-07 -390.50079 0 12040 -390.50079 -390.50079 -5.3412809e-09 -5.6827812e-09 -3.3512513e-09 -6.9898102e-09 -390.50079 0 Loop time of 0.318112 on 1 procs for 468 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786912 -390.500786914 -390.500786914 Force two-norm initial, final = 0.000561578 1.78636e-11 Force max component initial, final = 0.000510218 8.41875e-12 Final line search alpha, max atom move = 1 8.41875e-12 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27256 | 0.27256 | 0.27256 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010189 | 0.010189 | 0.010189 | 0.0 | 3.20 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.15 Other | | 0.0348 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12040 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12040 -390.50079 -390.50079 -0.22429073 -0.44298475 -0.046429217 -0.18345822 -390.50079 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12040 -390.50079 -390.50079 -0.22429073 -0.44298475 -0.046429217 -0.18345822 -390.50079 0 12100 -390.50079 -390.50079 -0.0055616782 -0.023785843 0.0095953853 -0.002494577 -390.50079 0 12138 -390.50079 -390.50079 -0.0034355288 -0.0054346903 -0.0034549044 -0.0014169917 -390.50079 0 Loop time of 0.0709219 on 1 procs for 98 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786908 -390.50078691 -390.50078691 Force two-norm initial, final = 0.000595555 1.36004e-05 Force max component initial, final = 0.000533545 6.54572e-06 Final line search alpha, max atom move = 1 6.54572e-06 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060411 | 0.060411 | 0.060411 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002285 | 0.002285 | 0.002285 | 0.0 | 3.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.13 Other | | 0.008114 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12138 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12138 -390.50079 -390.50079 -0.24181332 -0.46600784 -0.051267754 -0.20816437 -390.50079 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12138 -390.50079 -390.50079 -0.24181332 -0.46600784 -0.051267754 -0.20816437 -390.50079 0 12200 -390.50079 -390.50079 -0.0028376173 -0.020592931 0.0070631686 0.0050169105 -390.50079 0 12300 -390.50079 -390.50079 1.7882566e-05 -0.00013842862 0.00076580868 -0.00057373236 -390.50079 0 12400 -390.50079 -390.50079 -1.1697075e-05 0.00023095533 -0.00047160769 0.00020556114 -390.50079 0 12500 -390.50079 -390.50079 1.0868598e-05 1.0136331e-05 1.1501393e-05 1.0968069e-05 -390.50079 0 12600 -390.50079 -390.50079 -5.5189278e-08 -5.6865949e-08 -5.0140088e-08 -5.8561796e-08 -390.50079 0 12700 -390.50079 -390.50079 1.6801161e-11 8.0724355e-11 -2.366791e-10 2.0635823e-10 -390.50079 0 12776 -390.50079 -390.50079 -1.0369008e-09 2.2371942e-11 -2.157604e-09 -9.7547023e-10 -390.50079 0 Loop time of 0.451366 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786928 -390.500786931 -390.500786931 Force two-norm initial, final = 0.000635051 3.15348e-12 Force max component initial, final = 0.000561275 2.59868e-12 Final line search alpha, max atom move = 1 2.59868e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3856 | 0.3856 | 0.3856 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 3.21 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.14 Other | | 0.05051 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12776 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12776 -390.50079 -390.50079 0.12317226 0.23487013 0.024370493 0.11027616 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12776 -390.50079 -390.50079 0.12317226 0.23487013 0.024370493 0.11027616 -390.50079 0 12800 -390.50079 -390.50079 0.026150039 -0.006158866 0.024318804 0.060290179 -390.50079 0 12816 -390.50079 -390.50079 0.0034952544 0.0096666516 -0.006753579 0.0075726906 -390.50079 0 Loop time of 0.0324171 on 1 procs for 40 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786916 -390.500786917 -390.500786917 Force two-norm initial, final = 0.000322418 1.76127e-05 Force max component initial, final = 0.000282885 1.16428e-05 Final line search alpha, max atom move = 1 1.16428e-05 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0275 | 0.0275 | 0.0275 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 3.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.14 Other | | 0.003814 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12816 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12816 -390.50079 -390.50079 0.1229493 0.23993192 0.017244307 0.11167168 -390.50079 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12816 -390.50079 -390.50079 0.1229493 0.23993192 0.017244307 0.11167168 -390.50079 0 12900 -390.50079 -390.50079 0.0031729306 0.0037842887 0.00033407066 0.0054004325 -390.50079 0 13000 -390.50079 -390.50079 3.6856336e-06 -5.1247038e-06 1.6503405e-06 1.4531264e-05 -390.50079 0 13100 -390.50079 -390.50079 1.1003026e-06 1.6970369e-06 2.1982207e-06 -5.9434976e-07 -390.50079 0 13200 -390.50079 -390.50079 2.6429674e-09 8.3977953e-09 -2.9462795e-09 2.4773864e-09 -390.50079 0 13264 -390.50079 -390.50079 2.0669026e-08 1.5110833e-09 1.199881e-08 4.8497184e-08 -390.50079 0 Loop time of 0.319986 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786909 -390.50078691 -390.50078691 Force two-norm initial, final = 0.000326688 6.05571e-11 Force max component initial, final = 0.000288982 5.84115e-11 Final line search alpha, max atom move = 1 5.84115e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27338 | 0.27338 | 0.27338 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010463 | 0.010463 | 0.010463 | 0.0 | 3.27 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.14 Other | | 0.03562 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13264 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13264 -390.50079 -390.50079 0.11587255 0.22580272 0.023644643 0.098170296 -390.50079 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13264 -390.50079 -390.50079 0.11587255 0.22580272 0.023644643 0.098170296 -390.50079 0 13300 -390.50079 -390.50079 0.0050663285 0.0045752999 0.005685686 0.0049379995 -390.50079 0 13400 -390.50079 -390.50079 0.00073356919 0.00095825603 -0.0013286865 0.0025711381 -390.50079 0 13500 -390.50079 -390.50079 0.00060030939 0.0013935711 0.0015220766 -0.0011147195 -390.50079 0 13600 -390.50079 -390.50079 0.0016423336 0.0021026438 0.0014554179 0.001368939 -390.50079 0 13700 -390.50079 -390.50079 3.5002574e-05 5.752978e-05 -2.3463202e-05 7.0941143e-05 -390.50079 0 13800 -390.50079 -390.50079 2.013374e-07 2.136264e-07 1.5667781e-07 2.3370798e-07 -390.50079 0 13900 -390.50079 -390.50079 -4.5077973e-10 -1.8780946e-09 7.0371107e-10 -1.7795569e-10 -390.50079 0 14000 -390.50079 -390.50079 6.0271165e-09 7.3703865e-09 4.4316952e-09 6.279268e-09 -390.50079 0 14031 -390.50079 -390.50079 5.7172635e-10 -1.0321793e-09 3.1262451e-09 -3.7888678e-10 -390.50079 0 Loop time of 0.557213 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500786909 -390.500786909 -390.500786909 Force two-norm initial, final = 0.000305894 5.09986e-12 Force max component initial, final = 0.000271964 3.76535e-12 Final line search alpha, max atom move = 1 3.76535e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47559 | 0.47559 | 0.47559 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 3.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.15 Other | | 0.06264 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 0 0) to (4.95985 2.86357 135.609) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61313 5.72714 7.01428 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -389.76592 -389.76592 3925.2334 518.0694 518.0694 10739.561 -389.76592 0 100 -390.52226 -390.52226 -191.34273 -117.00099 -117.00099 -340.0262 -390.52226 0 200 -390.53004 -390.53004 -104.96442 -63.88874 -63.88874 -187.11577 -390.53004 0 300 -390.53668 -390.53668 -247.39702 -123.99881 -123.99881 -494.19344 -390.53668 0 400 -390.53855 -390.53855 5.9560336 -11.236388 0.13785733 28.966631 -390.53855 0 500 -390.5395 -390.5395 -39.098494 -41.270672 -18.706366 -57.318445 -390.5395 0 600 -390.53963 -390.53963 -12.225537 0.58487317 -11.081224 -26.180259 -390.53963 0 700 -390.53966 -390.53966 -5.4713202 -12.068981 1.1555814 -5.5005609 -390.53966 0 800 -390.53968 -390.53968 1.1402371 1.1276868 1.1811702 1.1118542 -390.53968 0 900 -390.53968 -390.53968 -0.88271444 -0.7197265 -0.6344495 -1.2939673 -390.53968 0 1000 -390.53968 -390.53968 -0.090831764 -0.18540446 -0.0056083893 -0.081482447 -390.53968 0 1100 -390.53968 -390.53968 -0.83484654 -0.60449825 -0.91595839 -0.98408297 -390.53968 0 1200 -390.53968 -390.53968 0.002821784 0.0071720732 -0.013482945 0.014776224 -390.53968 0 1300 -390.53968 -390.53968 0.013064385 0.020767384 0.010198834 0.008226935 -390.53968 0 1346 -390.53968 -390.53968 0.015274946 0.014887015 0.022537877 0.0083999454 -390.53968 0 Loop time of 1.28131 on 1 procs for 1346 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.765920244 -390.539680656 -390.539680656 Force two-norm initial, final = 14.0594 3.55889e-05 Force max component initial, final = 12.9105 2.71764e-05 Final line search alpha, max atom move = 1 2.71764e-05 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77973 | 0.77973 | 0.77973 | 0.0 | 60.85 Neigh | 0.33132 | 0.33132 | 0.33132 | 0.0 | 25.86 Comm | 0.057341 | 0.057341 | 0.057341 | 0.0 | 4.48 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1127 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 868 Dangerous builds = 688 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 -390.50717 -390.50717 -817.26224 -657.30716 -659.76598 -1134.7136 -390.50717 0 1400 -390.64689 -390.64689 -53.255327 -78.982939 -25.719063 -55.063978 -390.64689 0 1500 -390.66169 -390.66169 -10.683313 -43.235324 -53.489362 64.674748 -390.66169 0 1600 -390.66379 -390.66379 -77.660159 -31.459353 -27.425984 -174.09514 -390.66379 0 1700 -390.66437 -390.66437 -4.0283491 4.6625957 4.8488705 -21.596513 -390.66437 0 1800 -390.66556 -390.66556 -11.736848 -1.5319622 -1.7605909 -31.91799 -390.66556 0 1900 -390.66609 -390.66609 -43.370074 -25.31718 -28.149959 -76.643084 -390.66609 0 2000 -390.66713 -390.66713 33.068755 25.060682 36.196289 37.949294 -390.66713 0 2100 -390.66715 -390.66715 2.2214174 5.5403847 -2.0416687 3.1655361 -390.66715 0 2200 -390.66717 -390.66717 -0.057058851 0.84687654 0.52746176 -1.5455148 -390.66717 0 2300 -390.66717 -390.66717 -0.3528725 -0.56926908 -0.12341552 -0.36593291 -390.66717 0 2400 -390.66717 -390.66717 1.198918 1.1126184 1.2986884 1.1854474 -390.66717 0 2500 -390.66717 -390.66717 -0.24097308 -0.64940613 -0.15889671 0.085383603 -390.66717 0 2600 -390.66717 -390.66717 0.37205939 0.32121511 0.55980199 0.23516106 -390.66717 0 2700 -390.66717 -390.66717 1.2094113 0.99693958 1.5998011 1.031493 -390.66717 0 2800 -390.66717 -390.66717 -0.54463593 -0.010026774 -1.0334467 -0.59043427 -390.66717 0 2900 -390.66717 -390.66717 0.0039686481 0.0078611999 0.0062902197 -0.0022454754 -390.66717 0 3000 -390.66717 -390.66717 -0.077224175 -0.19373511 0.0213535 -0.059290912 -390.66717 0 3100 -390.66717 -390.66717 -0.010337604 -0.063853353 0.043529578 -0.010689038 -390.66717 0 3200 -390.66717 -390.66717 0.0021517371 0.0025492924 -0.00039853846 0.0043044573 -390.66717 0 3225 -390.66717 -390.66717 -0.0027789531 0.0011343858 -0.0095568392 8.5593977e-05 -390.66717 0 Loop time of 1.65958 on 1 procs for 1879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507165946 -390.667174507 -390.667174507 Force two-norm initial, final = 1.89966 1.34575e-05 Force max component initial, final = 1.36763 1.1494e-05 Final line search alpha, max atom move = 1 1.1494e-05 Iterations, force evaluations = 1879 3758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0888 | 1.0888 | 1.0888 | 0.0 | 65.60 Neigh | 0.3516 | 0.3516 | 0.3516 | 0.0 | 21.19 Comm | 0.070112 | 0.070112 | 0.070112 | 0.0 | 4.22 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1488 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 946 Dangerous builds = 806 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3225 -390.51222 -390.51222 313.65275 -52.202981 -52.938964 1046.1002 -390.51222 0 3300 -390.52957 -390.52957 -246.31754 -310.15262 -313.02419 -115.77581 -390.52957 0 3400 -390.53226 -390.53226 -34.894604 -78.234702 -96.090143 69.641034 -390.53226 0 3500 -390.53271 -390.53271 -4.8411964 -3.1288536 1.7304365 -13.125172 -390.53271 0 3600 -390.53292 -390.53292 -0.23204259 -3.2974871 3.0031642 -0.40180494 -390.53292 0 3700 -390.53296 -390.53296 20.58623 24.330098 17.758368 19.670223 -390.53296 0 3800 -390.53299 -390.53299 -2.0644079 1.0357997 -5.2508802 -1.9781431 -390.53299 0 3900 -390.53299 -390.53299 0.13762049 -1.6181366 1.7026204 0.32837761 -390.53299 0 4000 -390.53299 -390.53299 -0.30336732 -0.22981234 -0.50618343 -0.17410618 -390.53299 0 4100 -390.53299 -390.53299 -0.20194955 -0.32767167 -0.18138359 -0.096793399 -390.53299 0 4200 -390.53299 -390.53299 0.69013148 0.73125023 0.76180879 0.57733541 -390.53299 0 4300 -390.53299 -390.53299 -0.011762982 -0.0098006223 -0.0074217299 -0.018066593 -390.53299 0 4400 -390.53299 -390.53299 -0.0014631934 0.00014233305 -0.0032270178 -0.0013048955 -390.53299 0 4500 -390.53299 -390.53299 0.0014361798 0.0012981861 0.0023680549 0.00064229857 -390.53299 0 4576 -390.53299 -390.53299 -0.00042938695 0.00014013871 -0.0013157243 -0.00011257524 -390.53299 0 Loop time of 1.13833 on 1 procs for 1351 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512217841 -390.532990252 -390.532990252 Force two-norm initial, final = 1.26882 1.72951e-06 Force max component initial, final = 1.25819 1.58617e-06 Final line search alpha, max atom move = 1 1.58617e-06 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83368 | 0.83368 | 0.83368 | 0.0 | 73.24 Neigh | 0.14922 | 0.14922 | 0.14922 | 0.0 | 13.11 Comm | 0.043446 | 0.043446 | 0.043446 | 0.0 | 3.82 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.13 Other | | 0.1103 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 401 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4576 -390.42913 -390.42913 576.31686 557.38865 433.12505 738.4369 -390.42913 0 4600 -390.45074 -390.45074 88.770494 74.398392 117.75996 74.153136 -390.45074 0 4700 -390.45145 -390.45145 3.7881052 -0.95769146 16.145337 -3.8233304 -390.45145 0 4800 -390.45149 -390.45149 -6.6594865 -10.895412 0.67641522 -9.7594632 -390.45149 0 4900 -390.45157 -390.45157 -15.340182 -25.693213 3.3108727 -23.638205 -390.45157 0 5000 -390.45158 -390.45158 3.9623073 4.9811699 1.9652142 4.9405378 -390.45158 0 5100 -390.45159 -390.45159 -0.14038839 0.10687357 -0.87949996 0.35146122 -390.45159 0 5200 -390.45159 -390.45159 -0.16823228 -0.3272785 0.25367056 -0.4310889 -390.45159 0 5300 -390.45159 -390.45159 0.25033801 0.24429135 0.039573884 0.46714879 -390.45159 0 5400 -390.45159 -390.45159 0.055494546 0.046267094 0.052651489 0.067565054 -390.45159 0 5500 -390.45159 -390.45159 -0.0041435187 0.004458572 -0.022369732 0.0054806038 -390.45159 0 5535 -390.45159 -390.45159 -0.026651134 -0.025881853 -0.029681773 -0.024389777 -390.45159 0 Loop time of 0.720947 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.429127602 -390.451586003 -390.451586003 Force two-norm initial, final = 1.32281 5.75762e-05 Force max component initial, final = 0.889416 3.57855e-05 Final line search alpha, max atom move = 1 3.57855e-05 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54674 | 0.54674 | 0.54674 | 0.0 | 75.84 Neigh | 0.07598 | 0.07598 | 0.07598 | 0.0 | 10.54 Comm | 0.026509 | 0.026509 | 0.026509 | 0.0 | 3.68 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.13 Other | | 0.07061 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 210 Dangerous builds = 136 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5535 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5535 -390.45153 -390.45153 -16.257403 -29.728312 -4.7928925 -14.251003 -390.45153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5535 -390.45153 -390.45153 -16.257403 -29.728312 -4.7928925 -14.251003 -390.45153 0 5600 -390.45153 -390.45153 -0.098776567 -0.10238573 -1.5416902 1.3477462 -390.45153 0 5700 -390.45153 -390.45153 0.63394205 0.57192744 0.44895229 0.88094642 -390.45153 0 5784 -390.45153 -390.45153 0.0022998017 -0.002977557 0.021593412 -0.01171645 -390.45153 0 Loop time of 0.181494 on 1 procs for 249 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451527114 -390.451531781 -390.451531781 Force two-norm initial, final = 0.0406159 4.01752e-05 Force max component initial, final = 0.0358345 2.60278e-05 Final line search alpha, max atom move = 1 2.60278e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1527 | 0.1527 | 0.1527 | 0.0 | 84.14 Neigh | 0.0026741 | 0.0026741 | 0.0026741 | 0.0 | 1.47 Comm | 0.0059428 | 0.0059428 | 0.0059428 | 0.0 | 3.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.14 Other | | 0.01989 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5784 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5784 -390.45154 -390.45154 -15.889431 -28.518387 -4.4835754 -14.66633 -390.45154 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5784 -390.45154 -390.45154 -15.889431 -28.518387 -4.4835754 -14.66633 -390.45154 0 5800 -390.45154 -390.45154 -1.7798079 -2.1581312 -0.99120753 -2.1900849 -390.45154 0 5900 -390.45154 -390.45154 -0.43465593 0.53616391 -1.2753601 -0.56477161 -390.45154 0 5998 -390.45154 -390.45154 -0.014682508 0.0088401603 -0.03514189 -0.017745795 -390.45154 0 Loop time of 0.142975 on 1 procs for 214 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451535547 -390.451539996 -390.451539996 Force two-norm initial, final = 0.039468 6.96629e-05 Force max component initial, final = 0.0343753 4.23576e-05 Final line search alpha, max atom move = 1 4.23576e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12159 | 0.12159 | 0.12159 | 0.0 | 85.04 Neigh | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.84 Comm | 0.0046062 | 0.0046062 | 0.0046062 | 0.0 | 3.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.14 Other | | 0.01533 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5998 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5998 -390.45153 -390.45153 6.4247327 12.556745 1.7426948 4.9747579 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5998 -390.45153 -390.45153 6.4247327 12.556745 1.7426948 4.9747579 -390.45153 0 6000 -390.45153 -390.45153 0.67354554 -0.15469258 3.1469437 -0.97161453 -390.45153 0 6100 -390.45153 -390.45153 0.042428348 0.063941767 0.10310135 -0.039758071 -390.45153 0 6190 -390.45153 -390.45153 -0.020969989 -0.036672162 -0.014569923 -0.011667882 -390.45153 0 Loop time of 0.129066 on 1 procs for 192 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525512 -390.451526255 -390.451526255 Force two-norm initial, final = 0.0165679 5.10663e-05 Force max component initial, final = 0.0151352 4.42023e-05 Final line search alpha, max atom move = 1 4.42023e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10976 | 0.10976 | 0.10976 | 0.0 | 85.05 Neigh | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.94 Comm | 0.0041277 | 0.0041277 | 0.0041277 | 0.0 | 3.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.14 Other | | 0.01374 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6190 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6190 -390.45153 -390.45153 8.6581286 15.577675 2.2682676 8.1284429 -390.45153 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6190 -390.45153 -390.45153 8.6581286 15.577675 2.2682676 8.1284429 -390.45153 0 6200 -390.45153 -390.45153 -8.2273348 -9.3361643 -13.590866 -1.7549745 -390.45153 0 6300 -390.45153 -390.45153 -0.58768395 0.057667352 -1.2995972 -0.52112203 -390.45153 0 6400 -390.45153 -390.45153 -0.041838857 -0.036537092 -0.08251442 -0.0064650589 -390.45153 0 6500 -390.45153 -390.45153 -0.00534703 -0.028039614 -0.01953385 0.031532375 -390.45153 0 6600 -390.45153 -390.45153 -0.0004158632 -0.00072704896 -0.00095137275 0.0004308321 -390.45153 0 6700 -390.45153 -390.45153 -0.00055898404 -0.0009100887 -0.001090764 0.00032390062 -390.45153 0 6800 -390.45153 -390.45153 4.0634178e-06 1.3846647e-05 -3.6238138e-05 3.4581744e-05 -390.45153 0 6900 -390.45153 -390.45153 2.2773412e-06 -3.8309765e-06 3.710475e-06 6.9525251e-06 -390.45153 0 7000 -390.45153 -390.45153 7.2699291e-07 2.6984528e-06 -3.2748348e-06 2.7573608e-06 -390.45153 0 7100 -390.45153 -390.45153 -3.4396184e-07 -5.6176245e-07 1.8713143e-06 -2.3414373e-06 -390.45153 0 7200 -390.45153 -390.45153 -5.7038101e-08 -1.7862495e-07 9.6071431e-08 -8.8560787e-08 -390.45153 0 7300 -390.45153 -390.45153 2.9783414e-09 6.8975433e-09 4.9709596e-09 -2.9334785e-09 -390.45153 0 7305 -390.45153 -390.45153 -1.5971923e-08 -6.9655046e-08 -4.745829e-09 2.6485106e-08 -390.45153 0 Loop time of 0.761148 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451530359 -390.451531782 -390.451531782 Force two-norm initial, final = 0.0215966 1.01982e-10 Force max component initial, final = 0.0187767 8.39585e-11 Final line search alpha, max atom move = 1 8.39585e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65096 | 0.65096 | 0.65096 | 0.0 | 85.52 Neigh | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.08 Comm | 0.024419 | 0.024419 | 0.024419 | 0.0 | 3.21 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.03 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.14 Other | | 0.08384 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7305 -390.45153 -390.45153 -1.7222584 -4.313085 -0.32474275 -0.52894758 -390.45153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7305 -390.45153 -390.45153 -1.7222584 -4.313085 -0.32474275 -0.52894758 -390.45153 0 7400 -390.45153 -390.45153 -0.0038938805 -0.0041753814 -0.0046732472 -0.002833013 -390.45153 0 7500 -390.45153 -390.45153 -0.0019577319 -0.0021606889 -0.0044053938 0.00069288685 -390.45153 0 7600 -390.45153 -390.45153 -0.00033807977 -0.00050876676 0.00045732009 -0.00096279264 -390.45153 0 7700 -390.45153 -390.45153 7.5021576e-06 4.3431007e-06 1.5306879e-05 2.8564932e-06 -390.45153 0 7800 -390.45153 -390.45153 1.341079e-07 1.3989717e-07 1.5739154e-07 1.05035e-07 -390.45153 0 7900 -390.45153 -390.45153 1.4757011e-09 8.9928957e-10 -2.3190092e-09 5.8468228e-09 -390.45153 0 Loop time of 0.429344 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451527118 -390.451527165 -390.451527165 Force two-norm initial, final = 0.00527728 1.82062e-11 Force max component initial, final = 0.00519888 7.04757e-12 Final line search alpha, max atom move = 1 7.04757e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36684 | 0.36684 | 0.36684 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 3.21 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.15 Other | | 0.04799 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7900 -390.45153 -390.45153 -6.235839 -10.194569 -1.8111175 -6.7018308 -390.45153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7900 -390.45153 -390.45153 -6.235839 -10.194569 -1.8111175 -6.7018308 -390.45153 0 8000 -390.45153 -390.45153 -0.13404691 -0.43177946 0.36324522 -0.33360649 -390.45153 0 8100 -390.45153 -390.45153 -0.16262795 -0.13999612 -0.15562016 -0.19226759 -390.45153 0 8200 -390.45153 -390.45153 -0.0033789303 -0.0020477884 -0.0036788524 -0.00441015 -390.45153 0 8300 -390.45153 -390.45153 7.6055246e-05 -0.00057426591 0.00052259613 0.00027983552 -390.45153 0 8400 -390.45153 -390.45153 8.4130747e-05 0.00013613839 -0.00021706463 0.00033331848 -390.45153 0 8500 -390.45153 -390.45153 4.5955992e-05 4.4293106e-05 5.1498275e-05 4.2076596e-05 -390.45153 0 8600 -390.45153 -390.45153 7.9828927e-05 9.4322469e-05 7.8294097e-05 6.6870214e-05 -390.45153 0 8700 -390.45153 -390.45153 7.9433202e-07 1.8646646e-06 3.8826067e-07 1.3007078e-07 -390.45153 0 8800 -390.45153 -390.45153 3.7266395e-08 1.0554917e-07 1.174529e-08 -5.4952752e-09 -390.45153 0 8876 -390.45153 -390.45153 -1.0403134e-08 -1.0450601e-08 -1.1280504e-08 -9.4782971e-09 -390.45153 0 Loop time of 0.681737 on 1 procs for 976 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525325 -390.451526256 -390.451526256 Force two-norm initial, final = 0.015075 2.19405e-11 Force max component initial, final = 0.0122882 1.3597e-11 Final line search alpha, max atom move = 1 1.3597e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58238 | 0.58238 | 0.58238 | 0.0 | 85.43 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.11 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 3.24 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.14 Other | | 0.07545 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8876 -390.45153 -390.45153 -3.7250026 -6.9693669 -1.0120247 -3.1936162 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8876 -390.45153 -390.45153 -3.7250026 -6.9693669 -1.0120247 -3.1936162 -390.45153 0 8900 -390.45153 -390.45153 -0.48367415 -0.03544434 -0.95422697 -0.46135114 -390.45153 0 9000 -390.45153 -390.45153 0.004421967 -0.0049201168 -0.049861561 0.068047579 -390.45153 0 9100 -390.45153 -390.45153 -0.0023662916 0.0054610372 -0.013423037 0.00086312486 -390.45153 0 9200 -390.45153 -390.45153 0.00042781497 0.0025178168 -0.00054935181 -0.0006850201 -390.45153 0 9298 -390.45153 -390.45153 -1.4263756e-05 2.0730554e-06 1.0445223e-06 -4.5908847e-05 -390.45153 0 Loop time of 0.285043 on 1 procs for 422 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451531842 -390.451532075 -390.451532075 Force two-norm initial, final = 0.00941618 2.18719e-07 Force max component initial, final = 0.00840058 6.07242e-08 Final line search alpha, max atom move = 1 6.07242e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24414 | 0.24414 | 0.24414 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091264 | 0.0091264 | 0.0091264 | 0.0 | 3.20 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.14 Other | | 0.03129 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9298 -390.45153 -390.45153 1.1896402 2.6122056 0.31363148 0.64308355 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9298 -390.45153 -390.45153 1.1896402 2.6122056 0.31363148 0.64308355 -390.45153 0 9300 -390.45153 -390.45153 0.51115817 0.21816436 1.1915799 0.12373022 -390.45153 0 9400 -390.45153 -390.45153 0.012035325 0.0094453568 0.0061698316 0.020490787 -390.45153 0 9408 -390.45153 -390.45153 0.0010473174 -0.0059075725 0.0072428702 0.0018066546 -390.45153 0 Loop time of 0.074095 on 1 procs for 110 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4515288 -390.45152882 -390.45152882 Force two-norm initial, final = 0.0032851 2.24893e-05 Force max component initial, final = 0.00314862 8.73022e-06 Final line search alpha, max atom move = 1 8.73022e-06 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063474 | 0.063474 | 0.063474 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 3.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.14 Other | | 0.00805 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9408 -390.45153 -390.45153 2.1956598 3.9616616 0.5906954 2.0346225 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9408 -390.45153 -390.45153 2.1956598 3.9616616 0.5906954 2.0346225 -390.45153 0 9500 -390.45153 -390.45153 0.064445163 0.12038981 0.047940533 0.025005143 -390.45153 0 9586 -390.45153 -390.45153 0.0070721783 0.0018528103 0.023291066 -0.0039273416 -390.45153 0 Loop time of 0.129472 on 1 procs for 178 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451526155 -390.451526256 -390.451526256 Force two-norm initial, final = 0.00547697 2.8803e-05 Force max component initial, final = 0.0047752 2.80741e-05 Final line search alpha, max atom move = 1 2.80741e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11058 | 0.11058 | 0.11058 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042219 | 0.0042219 | 0.0042219 | 0.0 | 3.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.14 Other | | 0.01447 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9586 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9586 -390.45153 -390.45153 3.4422162 5.6295445 0.80505911 3.892045 -390.45153 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9586 -390.45153 -390.45153 3.4422162 5.6295445 0.80505911 3.892045 -390.45153 0 9600 -390.45153 -390.45153 -5.5577529 -6.3955066 -4.2806568 -5.9970954 -390.45153 0 9700 -390.45153 -390.45153 0.17545754 0.044978263 0.18316734 0.29822701 -390.45153 0 9800 -390.45153 -390.45153 0.0068924367 0.0094771087 0.012473051 -0.0012728496 -390.45153 0 9900 -390.45153 -390.45153 0.00013827146 0.0003019714 0.00082151025 -0.00070866727 -390.45153 0 9952 -390.45153 -390.45153 4.174237e-05 4.1572721e-05 6.0343149e-05 2.3311241e-05 -390.45153 0 Loop time of 0.257164 on 1 procs for 366 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45152527 -390.451525604 -390.451525604 Force two-norm initial, final = 0.00843259 1.22322e-07 Force max component initial, final = 0.00678561 7.27357e-08 Final line search alpha, max atom move = 1 7.27357e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22001 | 0.22001 | 0.22001 | 0.0 | 85.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083044 | 0.0083044 | 0.0083044 | 0.0 | 3.23 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.15 Other | | 0.0284 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9952 -390.45153 -390.45153 2.8446269 4.8045134 0.82276612 2.9066012 -390.45153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9952 -390.45153 -390.45153 2.8446269 4.8045134 0.82276612 2.9066012 -390.45153 0 10000 -390.45153 -390.45153 0.12618304 -0.05877047 0.46964304 -0.032323449 -390.45153 0 10100 -390.45153 -390.45153 -0.012860199 -0.0060197916 -0.013534742 -0.019026065 -390.45153 0 10200 -390.45153 -390.45153 9.2948995e-05 -0.00010131683 7.3189229e-05 0.00030697459 -390.45153 0 10240 -390.45153 -390.45153 0.00018037454 0.0013758606 -0.0017801761 0.00094543915 -390.45153 0 Loop time of 0.192014 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451527004 -390.451527165 -390.451527165 Force two-norm initial, final = 0.0069285 3.14122e-06 Force max component initial, final = 0.00579119 2.14578e-06 Final line search alpha, max atom move = 1 2.14578e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16476 | 0.16476 | 0.16476 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062284 | 0.0062284 | 0.0062284 | 0.0 | 3.24 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.16 Other | | 0.02065 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10240 -390.45153 -390.45153 -1.120183 -1.994928 -0.34768554 -1.0179354 -390.45153 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10240 -390.45153 -390.45153 -1.120183 -1.994928 -0.34768554 -1.0179354 -390.45153 0 10300 -390.45153 -390.45153 -0.0002717068 -0.016723959 0.0050648436 0.010843995 -390.45153 0 10400 -390.45153 -390.45153 -0.010379181 -0.0084836347 -0.018803343 -0.0038505656 -390.45153 0 10500 -390.45153 -390.45153 -0.00033178014 -0.00034257441 -0.00026515499 -0.00038761102 -390.45153 0 10600 -390.45153 -390.45153 4.4022786e-07 -4.1872279e-07 6.3544532e-07 1.103961e-06 -390.45153 0 10641 -390.45153 -390.45153 -3.0913733e-08 7.506601e-07 -1.6298116e-06 7.864103e-07 -390.45153 0 Loop time of 0.288436 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451526175 -390.451526198 -390.451526198 Force two-norm initial, final = 0.00276094 3.41716e-09 Force max component initial, final = 0.00240463 1.96452e-09 Final line search alpha, max atom move = 1 1.96452e-09 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24619 | 0.24619 | 0.24619 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009347 | 0.009347 | 0.009347 | 0.0 | 3.24 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.14 Other | | 0.03241 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10641 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10641 -390.45153 -390.45153 -1.5176058 -2.5023906 -0.46249859 -1.5879283 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10641 -390.45153 -390.45153 -1.5176058 -2.5023906 -0.46249859 -1.5879283 -390.45153 0 10700 -390.45153 -390.45153 -0.014301954 -0.015742914 -0.028985181 0.0018222331 -390.45153 0 10800 -390.45153 -390.45153 -0.0022181132 -0.0014186763 -0.0031669331 -0.0020687302 -390.45153 0 10835 -390.45153 -390.45153 0.0011443425 -0.0016335089 0.00055069647 0.0045158399 -390.45153 0 Loop time of 0.137146 on 1 procs for 194 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525551 -390.451525604 -390.451525604 Force two-norm initial, final = 0.00366413 6.01387e-06 Force max component initial, final = 0.0030163 5.44324e-06 Final line search alpha, max atom move = 1 5.44324e-06 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11728 | 0.11728 | 0.11728 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044644 | 0.0044644 | 0.0044644 | 0.0 | 3.26 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.14 Other | | 0.01517 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10835 -390.45153 -390.45153 -1.8389506 -2.9394674 -0.47238737 -2.1049971 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10835 -390.45153 -390.45153 -1.8389506 -2.9394674 -0.47238737 -2.1049971 -390.45153 0 10900 -390.45153 -390.45153 0.030930444 0.036837735 0.045167872 0.010785725 -390.45153 0 11000 -390.45153 -390.45153 -0.013585646 -0.030167164 -0.0051039456 -0.0054858286 -390.45153 0 11100 -390.45153 -390.45153 -0.014277455 -0.0079598377 -0.056706947 0.021834419 -390.45153 0 11123 -390.45153 -390.45153 0.0032395949 0.019747737 -0.025138635 0.015109682 -390.45153 0 Loop time of 0.216981 on 1 procs for 288 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525505 -390.4515256 -390.4515256 Force two-norm initial, final = 0.0044631 4.59012e-05 Force max component initial, final = 0.00354313 3.03011e-05 Final line search alpha, max atom move = 1 3.03011e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18475 | 0.18475 | 0.18475 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070994 | 0.0070994 | 0.0070994 | 0.0 | 3.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.15 Other | | 0.02476 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11123 -390.45153 -390.45153 -1.6762312 -2.7150691 -0.43497941 -1.8786451 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11123 -390.45153 -390.45153 -1.6762312 -2.7150691 -0.43497941 -1.8786451 -390.45153 0 11200 -390.45153 -390.45153 0.24160537 0.48651878 -0.16969185 0.40798918 -390.45153 0 11288 -390.45153 -390.45153 -0.0085205558 -0.024351446 -0.0058161766 0.0046059547 -390.45153 0 Loop time of 0.111871 on 1 procs for 165 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45152618 -390.451526255 -390.451526255 Force two-norm initial, final = 0.00407559 4.61391e-05 Force max component initial, final = 0.00327264 2.93523e-05 Final line search alpha, max atom move = 1 2.93523e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095865 | 0.095865 | 0.095865 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036037 | 0.0036037 | 0.0036037 | 0.0 | 3.22 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.13 Other | | 0.01224 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11288 -390.45153 -390.45153 0.75159266 1.2429576 0.17993438 0.83188604 -390.45153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11288 -390.45153 -390.45153 0.75159266 1.2429576 0.17993438 0.83188604 -390.45153 0 11300 -390.45153 -390.45153 0.51308667 0.39418136 0.75075437 0.39432429 -390.45153 0 11400 -390.45153 -390.45153 0.018642045 0.0055959621 0.027664148 0.022666026 -390.45153 0 11500 -390.45153 -390.45153 0.00044281018 0.0024884642 -0.00015571068 -0.001004323 -390.45153 0 11600 -390.45153 -390.45153 4.1739336e-06 1.1140921e-05 -3.3572484e-07 1.7166052e-06 -390.45153 0 11700 -390.45153 -390.45153 9.098788e-08 2.5049788e-07 -3.0842034e-07 3.308861e-07 -390.45153 0 11751 -390.45153 -390.45153 -2.8602656e-08 -2.7810902e-08 -1.3781719e-08 -4.4215347e-08 -390.45153 0 Loop time of 0.34122 on 1 procs for 463 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525842 -390.451525857 -390.451525857 Force two-norm initial, final = 0.00184153 7.34229e-11 Force max component initial, final = 0.00149821 5.32954e-11 Final line search alpha, max atom move = 1 5.32954e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29107 | 0.29107 | 0.29107 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011034 | 0.011034 | 0.011034 | 0.0 | 3.23 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.14 Other | | 0.03854 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11751 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11751 -390.45153 -390.45153 0.84891184 1.3874133 0.19935439 0.95996785 -390.45153 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11751 -390.45153 -390.45153 0.84891184 1.3874133 0.19935439 0.95996785 -390.45153 0 11800 -390.45153 -390.45153 0.017188599 0.008626684 0.013953935 0.028985179 -390.45153 0 11900 -390.45153 -390.45153 -0.012855325 -0.020744673 -0.010012901 -0.0078084022 -390.45153 0 12000 -390.45153 -390.45153 -0.00086799466 -0.0011204996 -0.001257148 -0.00022633636 -390.45153 0 12100 -390.45153 -390.45153 -0.0009226007 -0.0005444002 -0.0019706104 -0.00025279153 -390.45153 0 12200 -390.45153 -390.45153 -6.1263392e-07 -2.4343207e-06 5.1071271e-08 5.4534763e-07 -390.45153 0 12300 -390.45153 -390.45153 -2.3058321e-07 -3.4953975e-07 1.5864051e-07 -5.0085038e-07 -390.45153 0 12400 -390.45153 -390.45153 -3.9421281e-08 -2.8732477e-08 -5.4681214e-08 -3.4850151e-08 -390.45153 0 12480 -390.45153 -390.45153 -1.8299331e-11 -2.4308583e-09 5.2629309e-09 -2.8869706e-09 -390.45153 0 Loop time of 0.534879 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45152558 -390.451525601 -390.451525601 Force two-norm initial, final = 0.00207882 9.98888e-12 Force max component initial, final = 0.00167233 6.34374e-12 Final line search alpha, max atom move = 1 6.34374e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45635 | 0.45635 | 0.45635 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01738 | 0.01738 | 0.01738 | 0.0 | 3.25 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.16 Other | | 0.06011 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12480 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12480 -390.45153 -390.45153 0.94439383 1.5155627 0.21447988 1.103139 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12480 -390.45153 -390.45153 0.94439383 1.5155627 0.21447988 1.103139 -390.45153 0 12500 -390.45153 -390.45153 0.018337346 -0.16482832 0.36831267 -0.14847231 -390.45153 0 12600 -390.45153 -390.45153 -0.0039043446 -0.0040156596 -0.0053408008 -0.0023565734 -390.45153 0 12700 -390.45153 -390.45153 -0.0091026899 -0.011254532 -0.014439274 -0.0016142633 -390.45153 0 12715 -390.45153 -390.45153 0.011732688 0.021395295 0.0083251504 0.0054776177 -390.45153 0 Loop time of 0.157878 on 1 procs for 235 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525488 -390.451525515 -390.451525515 Force two-norm initial, final = 0.00231028 2.93566e-05 Force max component initial, final = 0.0018268 2.5789e-05 Final line search alpha, max atom move = 1 2.5789e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13534 | 0.13534 | 0.13534 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005115 | 0.005115 | 0.005115 | 0.0 | 3.24 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.14 Other | | 0.01714 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12715 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12715 -390.45153 -390.45153 0.92025023 1.4807207 0.23932193 1.0407081 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12715 -390.45153 -390.45153 0.92025023 1.4807207 0.23932193 1.0407081 -390.45153 0 12800 -390.45153 -390.45153 0.0074821697 0.0052651903 0.035053721 -0.017872402 -390.45153 0 12900 -390.45153 -390.45153 0.00070968829 -0.00038644167 0.0018323735 0.000683133 -390.45153 0 13000 -390.45153 -390.45153 2.2429883e-05 -3.9872398e-05 0.0001013673 5.7947422e-06 -390.45153 0 13100 -390.45153 -390.45153 5.8525743e-06 7.7027012e-06 2.4137821e-06 7.4412395e-06 -390.45153 0 13200 -390.45153 -390.45153 4.2644755e-08 -1.0375456e-07 3.5094487e-08 1.9659434e-07 -390.45153 0 13300 -390.45153 -390.45153 5.8771973e-09 1.1382652e-08 1.4328134e-09 4.8161264e-09 -390.45153 0 13336 -390.45153 -390.45153 2.8360569e-09 -1.3934428e-09 8.2951384e-09 1.606475e-09 -390.45153 0 Loop time of 0.41413 on 1 procs for 621 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525582 -390.451525604 -390.451525604 Force two-norm initial, final = 0.00223353 1.08937e-11 Force max component initial, final = 0.00178481 9.99868e-12 Final line search alpha, max atom move = 1 9.99868e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3549 | 0.3549 | 0.3549 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 3.25 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.14 Other | | 0.0451 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13336 -390.45153 -390.45153 -0.43901645 -0.70538224 -0.12069113 -0.49097598 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13336 -390.45153 -390.45153 -0.43901645 -0.70538224 -0.12069113 -0.49097598 -390.45153 0 13391 -390.45153 -390.45153 -2.3637761e-05 -0.0011827516 0.0031381626 -0.0020263242 -390.45153 0 Loop time of 0.0418348 on 1 procs for 55 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525534 -390.451525539 -390.451525539 Force two-norm initial, final = 0.00106174 2.0977e-05 Force max component initial, final = 0.000850243 5.23246e-06 Final line search alpha, max atom move = 1 5.23246e-06 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035742 | 0.035742 | 0.035742 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.13 Other | | 0.004695 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13391 -390.45153 -390.45153 -0.45667983 -0.73238387 -0.11398955 -0.52366606 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13391 -390.45153 -390.45153 -0.45667983 -0.73238387 -0.11398955 -0.52366606 -390.45153 0 13400 -390.45153 -390.45153 0.2870832 0.15916156 0.2247669 0.47732113 -390.45153 0 13498 -390.45153 -390.45153 -0.0035212921 -0.011402102 0.0098323111 -0.0089940852 -390.45153 0 Loop time of 0.0655148 on 1 procs for 107 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525508 -390.451525515 -390.451525515 Force two-norm initial, final = 0.00111279 2.15393e-05 Force max component initial, final = 0.000882789 1.37437e-05 Final line search alpha, max atom move = 1 1.37437e-05 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056516 | 0.056516 | 0.056516 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 3.17 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.14 Other | | 0.006817 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13498 -390.45153 -390.45153 -0.47874041 -0.77006226 -0.10322957 -0.56292938 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13498 -390.45153 -390.45153 -0.47874041 -0.77006226 -0.10322957 -0.56292938 -390.45153 0 13500 -390.45153 -390.45153 0.073514774 0.19733152 -0.16414887 0.18736167 -390.45153 0 13600 -390.45153 -390.45153 0.02161036 0.026402949 0.0053553589 0.033072771 -390.45153 0 13699 -390.45153 -390.45153 -0.0078383373 -0.0049762497 -0.011801256 -0.0067375065 -390.45153 0 Loop time of 0.141382 on 1 procs for 201 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525528 -390.451525534 -390.451525534 Force two-norm initial, final = 0.00117445 2.22907e-05 Force max component initial, final = 0.000928205 1.42248e-05 Final line search alpha, max atom move = 1 1.42248e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12095 | 0.12095 | 0.12095 | 0.0 | 85.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046346 | 0.0046346 | 0.0046346 | 0.0 | 3.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.14 Other | | 0.01557 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13699 -390.45153 -390.45153 0.23396236 0.38110358 0.043225946 0.27755754 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13699 -390.45153 -390.45153 0.23396236 0.38110358 0.043225946 0.27755754 -390.45153 0 13700 -390.45153 -390.45153 -0.044464841 0.070361362 -0.20742046 0.0036645753 -390.45153 0 13722 -390.45153 -390.45153 0.042209106 0.10571172 0.0065587661 0.014356831 -390.45153 0 Loop time of 0.0207529 on 1 procs for 23 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525517 -390.451525518 -390.451525518 Force two-norm initial, final = 0.000580511 0.000131093 Force max component initial, final = 0.000459368 0.000127421 Final line search alpha, max atom move = 1 0.000127421 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017498 | 0.017498 | 0.017498 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 3.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.07 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.15 Other | | 0.002502 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13722 -390.45153 -390.45153 0.27936057 0.48492472 0.062599664 0.29055734 -390.45153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13722 -390.45153 -390.45153 0.27936057 0.48492472 0.062599664 0.29055734 -390.45153 0 13800 -390.45153 -390.45153 0.071108467 0.11107834 0.082975258 0.019271803 -390.45153 0 13900 -390.45153 -390.45153 -3.5385978e-07 1.6096412e-05 -1.252956e-05 -4.6284315e-06 -390.45153 0 14000 -390.45153 -390.45153 2.1541624e-08 -1.903154e-07 4.8517345e-08 2.0642293e-07 -390.45153 0 14086 -390.45153 -390.45153 -7.1720729e-10 6.0372289e-10 -2.7110183e-09 -4.4326468e-11 -390.45153 0 Loop time of 0.259076 on 1 procs for 364 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525512 -390.451525515 -390.451525515 Force two-norm initial, final = 0.00069139 1.01593e-11 Force max component initial, final = 0.00058451 3.26776e-12 Final line search alpha, max atom move = 1 3.26776e-12 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22133 | 0.22133 | 0.22133 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083938 | 0.0083938 | 0.0083938 | 0.0 | 3.24 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.15 Other | | 0.0289 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14086 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14086 -390.45153 -390.45153 0.23241169 0.37215989 0.057115815 0.26795935 -390.45153 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14086 -390.45153 -390.45153 0.23241169 0.37215989 0.057115815 0.26795935 -390.45153 0 14100 -390.45153 -390.45153 -0.02024567 -0.039742498 -0.033306959 0.012312448 -390.45153 0 14200 -390.45153 -390.45153 -0.0027206153 -0.0036092608 -0.017241007 0.012688422 -390.45153 0 14300 -390.45153 -390.45153 0.0014967193 -0.00039447739 0.0037980873 0.0010865479 -390.45153 0 14400 -390.45153 -390.45153 4.964615e-06 4.5103231e-05 -0.00070340971 0.00067320032 -390.45153 0 14500 -390.45153 -390.45153 3.1304632e-06 8.4854242e-06 -1.8554927e-05 1.9460893e-05 -390.45153 0 14600 -390.45153 -390.45153 -3.9612169e-07 -9.7603933e-08 -1.127494e-07 -9.7801173e-07 -390.45153 0 14700 -390.45153 -390.45153 -1.0651324e-08 -1.9012593e-08 4.6447671e-09 -1.7586145e-08 -390.45153 0 14800 -390.45153 -390.45153 1.7847136e-08 -1.5097608e-08 3.1834289e-08 3.6804729e-08 -390.45153 0 14844 -390.45153 -390.45153 1.8558683e-09 -6.7239583e-09 -4.8407591e-09 1.7132322e-08 -390.45153 0 Loop time of 0.523678 on 1 procs for 758 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45152552 -390.451525522 -390.451525522 Force two-norm initial, final = 0.000565725 2.31495e-11 Force max component initial, final = 0.000448588 2.06507e-11 Final line search alpha, max atom move = 1 2.06507e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44792 | 0.44792 | 0.44792 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017118 | 0.017118 | 0.017118 | 0.0 | 3.27 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.14 Other | | 0.05773 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14844 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14844 -390.45153 -390.45153 -0.115215 -0.18449428 -0.028902998 -0.1322477 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14844 -390.45153 -390.45153 -0.115215 -0.18449428 -0.028902998 -0.1322477 -390.45153 0 14900 -390.45153 -390.45153 -0.0050148107 -0.0020483307 -0.00083250534 -0.012163596 -390.45153 0 15000 -390.45153 -390.45153 -0.00025015971 -0.00064673702 -6.5504578e-06 -9.7191639e-05 -390.45153 0 15100 -390.45153 -390.45153 -0.00043026409 -0.00030315738 -0.00078833149 -0.0001993034 -390.45153 0 15118 -390.45153 -390.45153 -8.1877926e-05 -0.00016458683 -0.0002266117 0.00014556474 -390.45153 0 Loop time of 0.1906 on 1 procs for 274 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525516 -390.451525517 -390.451525517 Force two-norm initial, final = 0.000280099 4.52245e-07 Force max component initial, final = 0.000222383 2.73149e-07 Final line search alpha, max atom move = 1 2.73149e-07 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16287 | 0.16287 | 0.16287 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063114 | 0.0063114 | 0.0063114 | 0.0 | 3.31 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.14 Other | | 0.02105 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15118 -390.45153 -390.45153 -0.11644461 -0.18635279 -0.028882534 -0.1340985 -390.45153 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15118 -390.45153 -390.45153 -0.11644461 -0.18635279 -0.028882534 -0.1340985 -390.45153 0 15200 -390.45153 -390.45153 0.0046117225 0.0022272841 0.0082391167 0.0033687666 -390.45153 0 15218 -390.45153 -390.45153 0.0001208021 -0.0018521901 0.0020737464 0.00014084996 -390.45153 0 Loop time of 0.0769491 on 1 procs for 100 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451525514 -390.451525515 -390.451525515 Force two-norm initial, final = 0.000283261 3.52093e-06 Force max component initial, final = 0.000224623 2.49962e-06 Final line search alpha, max atom move = 1 2.49962e-06 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065543 | 0.065543 | 0.065543 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 3.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.15 Other | | 0.008719 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14470 ave 14470 max 14470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14470 Ave neighs/atom = 124.741 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************